Ticket #3534: core_components.cif

File core_components.cif, 1.5 MB (added by Tristan Croll, 5 years ago)

Added by email2trac

Line 
1data_DY
2#
3_chem_comp.id DY
4_chem_comp.name "DYSPROSIUM ION"
5_chem_comp.type NON-POLYMER
6_chem_comp.pdbx_type HETAI
7_chem_comp.formula Dy
8_chem_comp.mon_nstd_parent_comp_id ?
9_chem_comp.pdbx_synonyms ?
10_chem_comp.pdbx_formal_charge 3
11_chem_comp.pdbx_initial_date 2013-10-08
12_chem_comp.pdbx_modified_date 2019-07-22
13_chem_comp.pdbx_ambiguous_flag N
14_chem_comp.pdbx_release_status REL
15_chem_comp.pdbx_replaced_by ?
16_chem_comp.pdbx_replaces ?
17_chem_comp.formula_weight 162.500
18_chem_comp.one_letter_code ?
19_chem_comp.three_letter_code DY
20_chem_comp.pdbx_model_coordinates_details ?
21_chem_comp.pdbx_model_coordinates_missing_flag N
22_chem_comp.pdbx_ideal_coordinates_details ?
23_chem_comp.pdbx_ideal_coordinates_missing_flag N
24_chem_comp.pdbx_model_coordinates_db_code 4LL7
25_chem_comp.pdbx_subcomponent_list ?
26_chem_comp.pdbx_processing_site RCSB
27#
28_chem_comp_atom.comp_id DY
29_chem_comp_atom.atom_id DY
30_chem_comp_atom.alt_atom_id DY
31_chem_comp_atom.type_symbol DY
32_chem_comp_atom.charge 3
33_chem_comp_atom.pdbx_align 0
34_chem_comp_atom.pdbx_aromatic_flag N
35_chem_comp_atom.pdbx_leaving_atom_flag N
36_chem_comp_atom.pdbx_stereo_config N
37_chem_comp_atom.model_Cartn_x 0.000
38_chem_comp_atom.model_Cartn_y 0.000
39_chem_comp_atom.model_Cartn_z 0.000
40_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
41_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
42_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
43_chem_comp_atom.pdbx_component_atom_id DY
44_chem_comp_atom.pdbx_component_comp_id DY
45_chem_comp_atom.pdbx_ordinal 1
46#
47loop_
48_pdbx_chem_comp_descriptor.comp_id
49_pdbx_chem_comp_descriptor.type
50_pdbx_chem_comp_descriptor.program
51_pdbx_chem_comp_descriptor.program_version
52_pdbx_chem_comp_descriptor.descriptor
53DY SMILES ACDLabs 10.04 "[Dy+2]"
54DY SMILES_CANONICAL CACTVS 3.341 "[Dy++]"
55DY SMILES CACTVS 3.341 "[Dy++]"
56DY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Dy+2]"
57DY SMILES "OpenEye OEToolkits" 1.5.0 "[Dy+2]"
58DY InChI InChI 1.03 InChI=1S/Dy/q+2
59DY InChIKey InChI 1.03 BHPQYMZQTOCNFJ-UHFFFAOYSA-N
60#
61loop_
62_pdbx_chem_comp_identifier.comp_id
63_pdbx_chem_comp_identifier.type
64_pdbx_chem_comp_identifier.program
65_pdbx_chem_comp_identifier.program_version
66_pdbx_chem_comp_identifier.identifier
67DY "SYSTEMATIC NAME" ACDLabs 10.04 Dysprosium
68DY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 Dysprosium
69#
70loop_
71_pdbx_chem_comp_audit.comp_id
72_pdbx_chem_comp_audit.action_type
73_pdbx_chem_comp_audit.date
74_pdbx_chem_comp_audit.processing_site
75DY "Create component" 2013-10-08 RCSB
76DY "Initial release" 2014-02-12 RCSB
77DY "Modify charge" 2019-07-22 RCSB
78#
79
80
81data_ARA
82#
83_chem_comp.id ARA
84_chem_comp.name ALPHA-L-ARABINOSE
85_chem_comp.type "L-saccharide, alpha linking"
86_chem_comp.pdbx_type ATOMS
87_chem_comp.formula "C5 H10 O5"
88_chem_comp.mon_nstd_parent_comp_id ?
89_chem_comp.pdbx_synonyms ?
90_chem_comp.pdbx_formal_charge 0
91_chem_comp.pdbx_initial_date 1999-07-08
92_chem_comp.pdbx_modified_date 2019-12-09
93_chem_comp.pdbx_ambiguous_flag N
94_chem_comp.pdbx_release_status REL
95_chem_comp.pdbx_replaced_by ?
96_chem_comp.pdbx_replaces ?
97_chem_comp.formula_weight 150.130
98_chem_comp.one_letter_code ?
99_chem_comp.three_letter_code ARA
100_chem_comp.pdbx_model_coordinates_details ?
101_chem_comp.pdbx_model_coordinates_missing_flag N
102_chem_comp.pdbx_ideal_coordinates_details ?
103_chem_comp.pdbx_ideal_coordinates_missing_flag N
104_chem_comp.pdbx_model_coordinates_db_code 6ABP
105_chem_comp.pdbx_subcomponent_list ?
106_chem_comp.pdbx_processing_site RCSB
107#
108loop_
109_chem_comp_atom.comp_id
110_chem_comp_atom.atom_id
111_chem_comp_atom.alt_atom_id
112_chem_comp_atom.type_symbol
113_chem_comp_atom.charge
114_chem_comp_atom.pdbx_align
115_chem_comp_atom.pdbx_aromatic_flag
116_chem_comp_atom.pdbx_leaving_atom_flag
117_chem_comp_atom.pdbx_stereo_config
118_chem_comp_atom.model_Cartn_x
119_chem_comp_atom.model_Cartn_y
120_chem_comp_atom.model_Cartn_z
121_chem_comp_atom.pdbx_model_Cartn_x_ideal
122_chem_comp_atom.pdbx_model_Cartn_y_ideal
123_chem_comp_atom.pdbx_model_Cartn_z_ideal
124_chem_comp_atom.pdbx_component_atom_id
125_chem_comp_atom.pdbx_component_comp_id
126_chem_comp_atom.pdbx_ordinal
127ARA C1 C1 C 0 1 N N R 14.329 56.601 55.194 0.316 -0.253 1.356 C1 ARA 1
128ARA C2 C2 C 0 1 N N R 12.945 57.140 54.819 -0.817 0.217 0.443 C2 ARA 2
129ARA C3 C3 C 0 1 N N S 12.423 56.407 53.774 -0.716 -0.517 -0.900 C3 ARA 3
130ARA C4 C4 C 0 1 N N S 13.290 56.443 52.448 0.697 -0.321 -1.458 C4 ARA 4
131ARA C5 C5 C 0 1 N N N 14.757 56.083 52.815 1.716 -0.751 -0.401 C5 ARA 5
132ARA O1 O1 O 0 1 N Y N 14.823 57.356 56.207 0.210 0.403 2.621 O1 ARA 6
133ARA O2 O2 O 0 1 N N N 12.090 56.889 55.958 -2.076 -0.073 1.055 O2 ARA 7
134ARA O3 O3 O 0 1 N N N 11.062 56.774 53.345 -1.677 0.018 -1.813 O3 ARA 8
135ARA O4 O4 O 0 1 N N N 13.357 57.781 51.887 0.896 1.056 -1.782 O4 ARA 9
136ARA O5 O5 O 0 1 N N N 15.135 56.838 54.055 1.575 0.058 0.764 O5 ARA 10
137ARA H1 H1 H 0 1 N N N 14.298 55.528 55.496 0.241 -1.331 1.501 H1 ARA 11
138ARA H2 H2 H 0 1 N N N 13.012 58.217 54.539 -0.731 1.291 0.278 H2 ARA 12
139ARA H3 H3 H 0 1 N N N 12.420 55.394 54.240 -0.907 -1.580 -0.751 H3 ARA 13
140ARA H4 H4 H 0 1 N N N 12.821 55.737 51.722 0.823 -0.928 -2.354 H4 ARA 14
141ARA H51 1H5 H 0 1 N N N 14.915 54.984 52.917 1.548 -1.795 -0.139 H51 ARA 15
142ARA H52 2H5 H 0 1 N N N 15.465 56.261 51.972 2.724 -0.637 -0.801 H52 ARA 16
143ARA HO1 HO1 H 0 1 N Y N 15.681 57.021 56.439 0.938 0.077 3.167 HO1 ARA 17
144ARA HO2 HO2 H 0 1 N Y N 11.231 57.223 55.725 -2.094 0.402 1.896 HO2 ARA 18
145ARA HO3 HO3 H 0 1 N Y N 10.702 56.269 52.625 -1.578 -0.471 -2.641 HO3 ARA 19
146ARA HO4 HO4 H 0 1 N Y N 13.876 57.802 51.092 1.796 1.135 -2.126 HO4 ARA 20
147#
148loop_
149_chem_comp_bond.comp_id
150_chem_comp_bond.atom_id_1
151_chem_comp_bond.atom_id_2
152_chem_comp_bond.value_order
153_chem_comp_bond.pdbx_aromatic_flag
154_chem_comp_bond.pdbx_stereo_config
155_chem_comp_bond.pdbx_ordinal
156ARA C1 C2 SING N N 1
157ARA C1 O1 SING N N 2
158ARA C1 O5 SING N N 3
159ARA C1 H1 SING N N 4
160ARA C2 C3 SING N N 5
161ARA C2 O2 SING N N 6
162ARA C2 H2 SING N N 7
163ARA C3 C4 SING N N 8
164ARA C3 O3 SING N N 9
165ARA C3 H3 SING N N 10
166ARA C4 C5 SING N N 11
167ARA C4 O4 SING N N 12
168ARA C4 H4 SING N N 13
169ARA C5 O5 SING N N 14
170ARA C5 H51 SING N N 15
171ARA C5 H52 SING N N 16
172ARA O1 HO1 SING N N 17
173ARA O2 HO2 SING N N 18
174ARA O3 HO3 SING N N 19
175ARA O4 HO4 SING N N 20
176#
177loop_
178_pdbx_chem_comp_descriptor.comp_id
179_pdbx_chem_comp_descriptor.type
180_pdbx_chem_comp_descriptor.program
181_pdbx_chem_comp_descriptor.program_version
182_pdbx_chem_comp_descriptor.descriptor
183ARA SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
184ARA SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O"
185ARA SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
186ARA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O"
187ARA SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
188ARA InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1"
189ARA InChIKey InChI 1.03 SRBFZHDQGSBBOR-QMKXCQHVSA-N
190#
191loop_
192_pdbx_chem_comp_identifier.comp_id
193_pdbx_chem_comp_identifier.type
194_pdbx_chem_comp_identifier.program
195_pdbx_chem_comp_identifier.program_version
196_pdbx_chem_comp_identifier.identifier
197ARA "SYSTEMATIC NAME" ACDLabs 10.04 alpha-L-arabinopyranose
198ARA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S)-oxane-2,3,4,5-tetrol"
199ARA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LArapa
200ARA "COMMON NAME" GMML 1.0 a-L-arabinopyranose
201ARA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Arap
202ARA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
203#
204loop_
205_pdbx_chem_comp_feature.comp_id
206_pdbx_chem_comp_feature.source
207_pdbx_chem_comp_feature.type
208_pdbx_chem_comp_feature.value
209ARA PDB "CARBOHYDRATE ISOMER" L
210ARA PDB "CARBOHYDRATE RING" pyranose
211ARA PDB "CARBOHYDRATE ANOMER" alpha
212#
213loop_
214_pdbx_chem_comp_audit.comp_id
215_pdbx_chem_comp_audit.action_type
216_pdbx_chem_comp_audit.date
217_pdbx_chem_comp_audit.processing_site
218ARA "Create component" 1999-07-08 RCSB
219ARA "Modify descriptor" 2011-06-04 RCSB
220ARA "Other modification" 2019-08-12 RCSB
221ARA "Other modification" 2019-12-19 RCSB
222#
223
224
225data_4PU
226#
227_chem_comp.id 4PU
228_chem_comp.name "PLUTONIUM ION"
229_chem_comp.type NON-POLYMER
230_chem_comp.pdbx_type HETAI
231_chem_comp.formula Pu
232_chem_comp.mon_nstd_parent_comp_id ?
233_chem_comp.pdbx_synonyms ?
234_chem_comp.pdbx_formal_charge 4
235_chem_comp.pdbx_initial_date 2015-04-29
236_chem_comp.pdbx_modified_date 2018-04-17
237_chem_comp.pdbx_ambiguous_flag N
238_chem_comp.pdbx_release_status REL
239_chem_comp.pdbx_replaced_by ?
240_chem_comp.pdbx_replaces ?
241_chem_comp.formula_weight 244.000
242_chem_comp.one_letter_code ?
243_chem_comp.three_letter_code 4PU
244_chem_comp.pdbx_model_coordinates_details ?
245_chem_comp.pdbx_model_coordinates_missing_flag N
246_chem_comp.pdbx_ideal_coordinates_details Corina
247_chem_comp.pdbx_ideal_coordinates_missing_flag N
248_chem_comp.pdbx_model_coordinates_db_code ?
249_chem_comp.pdbx_subcomponent_list ?
250_chem_comp.pdbx_processing_site RCSB
251#
252_chem_comp_atom.comp_id 4PU
253_chem_comp_atom.atom_id PU
254_chem_comp_atom.alt_atom_id PU
255_chem_comp_atom.type_symbol PU
256_chem_comp_atom.charge 4
257_chem_comp_atom.pdbx_align 0
258_chem_comp_atom.pdbx_aromatic_flag N
259_chem_comp_atom.pdbx_leaving_atom_flag N
260_chem_comp_atom.pdbx_stereo_config N
261_chem_comp_atom.model_Cartn_x 0.000
262_chem_comp_atom.model_Cartn_y 0.000
263_chem_comp_atom.model_Cartn_z 0.000
264_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
265_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
266_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
267_chem_comp_atom.pdbx_component_atom_id PU
268_chem_comp_atom.pdbx_component_comp_id 4PU
269_chem_comp_atom.pdbx_ordinal 1
270#
271loop_
272_pdbx_chem_comp_descriptor.comp_id
273_pdbx_chem_comp_descriptor.type
274_pdbx_chem_comp_descriptor.program
275_pdbx_chem_comp_descriptor.program_version
276_pdbx_chem_comp_descriptor.descriptor
2774PU SMILES ACDLabs 12.01 "[Pu+4]"
2784PU InChI InChI 1.03 InChI=1S/Pu/q+4
2794PU InChIKey InChI 1.03 IYQHAABWBDVIEE-UHFFFAOYSA-N
2804PU SMILES_CANONICAL CACTVS 3.385 "[Pu+4]"
2814PU SMILES CACTVS 3.385 "[Pu+4]"
2824PU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[Pu+4]"
2834PU SMILES "OpenEye OEToolkits" 1.7.6 "[Pu+4]"
284#
285loop_
286_pdbx_chem_comp_identifier.comp_id
287_pdbx_chem_comp_identifier.type
288_pdbx_chem_comp_identifier.program
289_pdbx_chem_comp_identifier.program_version
290_pdbx_chem_comp_identifier.identifier
2914PU "SYSTEMATIC NAME" ACDLabs 12.01 "plutonium(4+)"
2924PU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "plutonium(4+)"
293#
294loop_
295_pdbx_chem_comp_audit.comp_id
296_pdbx_chem_comp_audit.action_type
297_pdbx_chem_comp_audit.date
298_pdbx_chem_comp_audit.processing_site
2994PU "Create component" 2015-04-23 RCSB
3004PU "Initial release" 2015-08-05 RCSB
3014PU "Other modification" 2018-04-17 RCSB
302#
303
304
305data_TRP_LSN3
306#
307_chem_comp.id TRP_LSN3
308_chem_comp.name "L-TRYPTOPHAN N-TERMINAL PROTONATED FRAGMENT"
309_chem_comp.type "L-PEPTIDE LINKING"
310_chem_comp.pdbx_type ATOMP
311_chem_comp.formula "C11 H12 N2 O"
312_chem_comp.mon_nstd_parent_comp_id TRP
313_chem_comp.pdbx_synonyms ?
314_chem_comp.pdbx_formal_charge 0
315_chem_comp.pdbx_initial_date 2006-12-20
316_chem_comp.pdbx_modified_date 2008-04-15
317_chem_comp.pdbx_ambiguous_flag N
318_chem_comp.pdbx_release_status REL
319_chem_comp.pdbx_replaced_by ?
320_chem_comp.pdbx_replaces ?
321_chem_comp.formula_weight 188.226
322_chem_comp.one_letter_code W
323_chem_comp.three_letter_code TRP
324_chem_comp.pdbx_model_coordinates_details ?
325_chem_comp.pdbx_model_coordinates_missing_flag N
326_chem_comp.pdbx_ideal_coordinates_details Corina
327_chem_comp.pdbx_ideal_coordinates_missing_flag N
328_chem_comp.pdbx_model_coordinates_db_code ?
329_chem_comp.pdbx_processing_site ?
330#
331loop_
332_chem_comp_atom.comp_id
333_chem_comp_atom.atom_id
334_chem_comp_atom.alt_atom_id
335_chem_comp_atom.type_symbol
336_chem_comp_atom.charge
337_chem_comp_atom.pdbx_align
338_chem_comp_atom.pdbx_aromatic_flag
339_chem_comp_atom.pdbx_leaving_atom_flag
340_chem_comp_atom.pdbx_stereo_config
341_chem_comp_atom.model_Cartn_x
342_chem_comp_atom.model_Cartn_y
343_chem_comp_atom.model_Cartn_z
344_chem_comp_atom.pdbx_model_Cartn_x_ideal
345_chem_comp_atom.pdbx_model_Cartn_y_ideal
346_chem_comp_atom.pdbx_model_Cartn_z_ideal
347_chem_comp_atom.pdbx_ordinal
348TRP_LSN3 N N N 1 1 N N N 74.708 60.512 32.843 1.805 1.179 0.652 1
349TRP_LSN3 CA CA C 0 1 N N S 74.400 61.735 32.114 2.339 -0.107 0.185 2
350TRP_LSN3 C C C -1 1 N N N 73.588 61.411 30.840 3.753 0.082 -0.300 3
351TRP_LSN3 O O O 0 1 N N N 72.939 62.292 30.277 4.601 0.492 0.457 4
352TRP_LSN3 CB CB C 0 1 N N N 75.684 62.473 31.706 1.473 -0.632 -0.962 5
353TRP_LSN3 CG CG C 0 1 Y N N 76.675 62.727 32.832 0.089 -0.938 -0.448 6
354TRP_LSN3 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 -0.363 -2.132 -0.034 7
355TRP_LSN3 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -1.015 0.013 -0.301 8
356TRP_LSN3 NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 -1.668 -2.024 0.362 9
357TRP_LSN3 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 -2.098 -0.725 0.211 10
358TRP_LSN3 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.161 1.379 -0.555 11
359TRP_LSN3 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 -3.305 -0.080 0.460 12
360TRP_LSN3 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.356 1.991 -0.304 13
361TRP_LSN3 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -3.427 1.268 0.202 14
362TRP_LSN3 HA HA H 0 1 N N N 73.809 62.379 32.782 2.329 -0.825 1.005 15
363TRP_LSN3 HB2 1HB H 0 1 N N N 76.193 61.859 30.948 1.411 0.123 -1.746 16
364TRP_LSN3 HB3 2HB H 0 1 N N N 75.368 63.463 31.346 1.918 -1.540 -1.368 17
365TRP_LSN3 HD1 HD1 H 0 1 N N N 78.056 61.069 32.634 0.218 -3.042 -0.015 18
366TRP_LSN3 HE1 HE1 H 0 1 N N N 79.224 62.116 34.675 -2.209 -2.754 0.701 19
367TRP_LSN3 HE3 HE3 H 0 1 N N N 74.951 65.068 33.323 -0.332 1.948 -0.947 20
368TRP_LSN3 HZ2 HZ2 H 0 1 N N N 78.858 64.340 36.363 -4.145 -0.635 0.852 21
369TRP_LSN3 HZ3 HZ3 H 0 1 N N N 75.419 66.625 35.197 -2.468 3.047 -0.501 22
370TRP_LSN3 HH2 HH2 H 0 1 N N N 77.351 66.257 36.692 -4.365 1.766 0.396 23
371TRP_LSN3 H1 H1 H 0 1 N N N 74.779 59.749 32.200 2.376 1.525 1.408 24
372TRP_LSN3 H2 H2 H 0 1 N N N 75.577 60.622 33.326 1.814 1.843 -0.108 25
373TRP_LSN3 H3 H3 H 0 1 N N N 73.980 60.325 33.503 0.858 1.052 0.976 26
374#
375loop_
376_chem_comp_bond.comp_id
377_chem_comp_bond.atom_id_1
378_chem_comp_bond.atom_id_2
379_chem_comp_bond.value_order
380_chem_comp_bond.pdbx_aromatic_flag
381_chem_comp_bond.pdbx_stereo_config
382_chem_comp_bond.pdbx_ordinal
383TRP_LSN3 N CA SING N N 1
384TRP_LSN3 CA C SING N N 2
385TRP_LSN3 CA CB SING N N 3
386TRP_LSN3 CA HA SING N N 4
387TRP_LSN3 C O DOUB N N 5
388TRP_LSN3 CB CG SING N N 6
389TRP_LSN3 CB HB2 SING N N 7
390TRP_LSN3 CB HB3 SING N N 8
391TRP_LSN3 CG CD1 DOUB Y N 9
392TRP_LSN3 CG CD2 SING Y N 10
393TRP_LSN3 CD1 NE1 SING Y N 11
394TRP_LSN3 CD1 HD1 SING N N 12
395TRP_LSN3 CD2 CE2 DOUB Y N 13
396TRP_LSN3 CD2 CE3 SING Y N 14
397TRP_LSN3 NE1 CE2 SING Y N 15
398TRP_LSN3 NE1 HE1 SING N N 16
399TRP_LSN3 CE2 CZ2 SING Y N 17
400TRP_LSN3 CE3 CZ3 DOUB Y N 18
401TRP_LSN3 CE3 HE3 SING N N 19
402TRP_LSN3 CZ2 CH2 DOUB Y N 20
403TRP_LSN3 CZ2 HZ2 SING N N 21
404TRP_LSN3 CZ3 CH2 SING Y N 22
405TRP_LSN3 CZ3 HZ3 SING N N 23
406TRP_LSN3 CH2 HH2 SING N N 24
407TRP_LSN3 H1 N SING N N 25
408TRP_LSN3 H2 N SING N N 26
409TRP_LSN3 H3 N SING N N 27
410#
411loop_
412_pdbx_chem_comp_descriptor.comp_id
413_pdbx_chem_comp_descriptor.type
414_pdbx_chem_comp_descriptor.program
415_pdbx_chem_comp_descriptor.program_version
416_pdbx_chem_comp_descriptor.descriptor
417TRP_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])Cc2c1ccccc1nc2
418TRP_LSN3 InChI InChI 1.01 InChI=1/C11H11N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13H,5,12H2/q-1/p+1/t9-/m0/s1
419TRP_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[nH]c2ccccc12)[C-]=O
420TRP_LSN3 SMILES CACTVS 3.341 [NH3+][CH](Cc1c[nH]c2ccccc12)[C-]=O
421TRP_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H]([C-]=O)[NH3+]
422TRP_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC([C-]=O)[NH3+]
423#
424loop_
425_pdbx_chem_comp_identifier.comp_id
426_pdbx_chem_comp_identifier.type
427_pdbx_chem_comp_identifier.program
428_pdbx_chem_comp_identifier.program_version
429_pdbx_chem_comp_identifier.identifier
430TRP_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(1H-indol-3-yl)-1-oxopropan-1-ide
431TRP_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(1H-indol-3-yl)-3-oxo-propan-2-yl]azanium
432#
433
434
435data_NGC
436#
437_chem_comp.id NGC
438_chem_comp.name "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid"
439_chem_comp.type "D-saccharide, alpha linking"
440_chem_comp.pdbx_type ATOMS
441_chem_comp.formula "C11 H19 N O10"
442_chem_comp.mon_nstd_parent_comp_id ?
443_chem_comp.pdbx_synonyms "N-glycolylneuraminic acid"
444_chem_comp.pdbx_formal_charge 0
445_chem_comp.pdbx_initial_date 2008-07-25
446_chem_comp.pdbx_modified_date 2019-12-09
447_chem_comp.pdbx_ambiguous_flag N
448_chem_comp.pdbx_release_status REL
449_chem_comp.pdbx_replaced_by ?
450_chem_comp.pdbx_replaces ?
451_chem_comp.formula_weight 325.269
452_chem_comp.one_letter_code ?
453_chem_comp.three_letter_code NGC
454_chem_comp.pdbx_model_coordinates_details ?
455_chem_comp.pdbx_model_coordinates_missing_flag N
456_chem_comp.pdbx_ideal_coordinates_details Corina
457_chem_comp.pdbx_ideal_coordinates_missing_flag N
458_chem_comp.pdbx_model_coordinates_db_code 3DWP
459_chem_comp.pdbx_subcomponent_list ?
460_chem_comp.pdbx_processing_site PDBJ
461#
462loop_
463_chem_comp_atom.comp_id
464_chem_comp_atom.atom_id
465_chem_comp_atom.alt_atom_id
466_chem_comp_atom.type_symbol
467_chem_comp_atom.charge
468_chem_comp_atom.pdbx_align
469_chem_comp_atom.pdbx_aromatic_flag
470_chem_comp_atom.pdbx_leaving_atom_flag
471_chem_comp_atom.pdbx_stereo_config
472_chem_comp_atom.model_Cartn_x
473_chem_comp_atom.model_Cartn_y
474_chem_comp_atom.model_Cartn_z
475_chem_comp_atom.pdbx_model_Cartn_x_ideal
476_chem_comp_atom.pdbx_model_Cartn_y_ideal
477_chem_comp_atom.pdbx_model_Cartn_z_ideal
478_chem_comp_atom.pdbx_component_atom_id
479_chem_comp_atom.pdbx_component_comp_id
480_chem_comp_atom.pdbx_ordinal
481NGC O8 O8 O 0 1 N N N -41.457 -12.653 2.096 3.805 3.745 -0.103 O8 NGC 1
482NGC C8 C8 C 0 1 N N N -40.567 -12.828 0.988 2.412 3.444 -0.215 C8 NGC 2
483NGC C7 C7 C 0 1 N N R -39.311 -11.953 1.138 2.191 1.952 0.040 C7 NGC 3
484NGC O7 O7 O 0 1 N N N -39.673 -10.579 1.343 2.537 1.643 1.391 O7 NGC 4
485NGC C6 C6 C 0 1 N N R -38.400 -12.424 2.279 0.720 1.606 -0.202 C6 NGC 5
486NGC O6 O6 O 0 1 N N N -37.657 -13.572 1.839 0.374 1.915 -1.554 O6 NGC 6
487NGC C5 C5 C 0 1 N N R -37.421 -11.306 2.679 0.498 0.114 0.053 C5 NGC 7
488NGC O5 O5 O 0 1 N N N -36.585 -11.103 1.502 1.402 -0.646 -0.752 O5 NGC 8
489NGC C1 C1 C 0 1 N N R -35.619 -10.021 1.556 1.296 -2.060 -0.571 C1 NGC 9
490NGC C9 C9 C 0 1 N N N -36.251 -8.606 1.462 1.557 -2.403 0.873 C9 NGC 10
491NGC O9B O9B O 0 1 N N N -37.435 -8.514 1.067 0.714 -1.976 1.827 O9B NGC 11
492NGC O9A O9A O 0 1 N N N -35.526 -7.642 1.767 2.524 -3.062 1.173 O9A NGC 12
493NGC O1 O1 O 0 1 N Y N -34.788 -10.203 0.414 2.257 -2.719 -1.398 O1 NGC 13
494NGC C2 C2 C 0 1 N N N -34.714 -10.144 2.809 -0.112 -2.519 -0.959 C2 NGC 14
495NGC C3 C3 C 0 1 N N S -35.535 -10.358 4.089 -1.138 -1.763 -0.109 C3 NGC 15
496NGC O3 O3 O 0 1 N N N -34.637 -10.593 5.176 -2.458 -2.132 -0.515 O3 NGC 16
497NGC C4 C4 C 0 1 N N R -36.557 -11.515 3.952 -0.942 -0.258 -0.310 C4 NGC 17
498NGC N4 N4 N 0 1 N N N -37.410 -11.590 5.168 -1.869 0.477 0.555 N4 NGC 18
499NGC C10 C10 C 0 1 N N N -37.472 -12.652 5.991 -3.127 0.723 0.138 C10 NGC 19
500NGC O10 O10 O 0 1 N N N -36.840 -13.704 5.856 -3.491 0.337 -0.952 O10 NGC 20
501NGC C11 C11 C 0 1 N N N -38.415 -12.480 7.181 -4.081 1.478 1.027 C11 NGC 21
502NGC O11 O11 O 0 1 N N N -38.778 -11.102 7.347 -5.342 1.611 0.368 O11 NGC 22
503NGC HO8 HO8 H 0 1 N Y N -42.222 -13.203 1.978 4.019 4.676 -0.253 HO8 NGC 23
504NGC H8 H8 H 0 1 N N N -40.262 -13.884 0.940 1.855 4.025 0.520 H8 NGC 24
505NGC H8A H8A H 0 1 N N N -41.090 -12.544 0.063 2.065 3.697 -1.217 H8A NGC 25
506NGC H7 H7 H 0 1 N N N -38.746 -12.050 0.199 2.816 1.371 -0.637 H7 NGC 26
507NGC HO7 HO7 H 0 1 N Y N -38.886 -10.054 1.433 2.018 2.125 2.050 HO7 NGC 27
508NGC H6 H6 H 0 1 N N N -39.018 -12.683 3.151 0.094 2.187 0.475 H6 NGC 28
509NGC HO6 HO6 H 0 1 N Y N -37.090 -13.870 2.540 0.892 1.433 -2.212 HO6 NGC 29
510NGC H5 H5 H 0 1 N N N -38.019 -10.432 2.978 0.676 -0.105 1.106 H5 NGC 30
511NGC HO9B HO9B H 0 0 N N N -37.689 -7.599 1.038 0.923 -2.221 2.739 HO9B NGC 31
512NGC HO1 HO1 H 0 1 N Y N -34.475 -9.359 0.112 3.174 -2.475 -1.208 HO1 NGC 32
513NGC H2 H2 H 0 1 N N N -34.041 -11.004 2.674 -0.286 -2.308 -2.014 H2 NGC 33
514NGC H2A H2A H 0 1 N N N -34.131 -9.217 2.915 -0.208 -3.590 -0.780 H2A NGC 34
515NGC H3 H3 H 0 1 N N N -36.127 -9.451 4.279 -0.997 -2.014 0.942 H3 NGC 35
516NGC HO3 HO3 H 0 1 N Y N -35.134 -10.727 5.975 -2.650 -3.075 -0.421 HO3 NGC 36
517NGC H4 H4 H 0 1 N N N -36.017 -12.468 3.853 -1.133 -0.001 -1.352 H4 NGC 37
518NGC HN4 HN4 H 0 1 N N N -37.976 -10.796 5.389 -1.578 0.785 1.427 HN4 NGC 38
519NGC H11 H11 H 0 1 N N N -39.325 -13.072 7.006 -4.215 0.933 1.962 H11 NGC 39
520NGC H11A H11A H 0 0 N N N -37.910 -12.830 8.093 -3.675 2.467 1.238 H11A NGC 40
521NGC HO11 HO11 H 0 0 N N N -39.363 -11.016 8.090 -6.007 2.088 0.884 HO11 NGC 41
522#
523loop_
524_chem_comp_bond.comp_id
525_chem_comp_bond.atom_id_1
526_chem_comp_bond.atom_id_2
527_chem_comp_bond.value_order
528_chem_comp_bond.pdbx_aromatic_flag
529_chem_comp_bond.pdbx_stereo_config
530_chem_comp_bond.pdbx_ordinal
531NGC O8 C8 SING N N 1
532NGC C8 C7 SING N N 2
533NGC C7 O7 SING N N 3
534NGC C7 C6 SING N N 4
535NGC C6 O6 SING N N 5
536NGC C6 C5 SING N N 6
537NGC C5 O5 SING N N 7
538NGC C5 C4 SING N N 8
539NGC O5 C1 SING N N 9
540NGC C1 C9 SING N N 10
541NGC C1 O1 SING N N 11
542NGC C1 C2 SING N N 12
543NGC C9 O9B SING N N 13
544NGC C9 O9A DOUB N N 14
545NGC C2 C3 SING N N 15
546NGC C3 O3 SING N N 16
547NGC C3 C4 SING N N 17
548NGC C4 N4 SING N N 18
549NGC N4 C10 SING N N 19
550NGC C10 O10 DOUB N N 20
551NGC C10 C11 SING N N 21
552NGC C11 O11 SING N N 22
553NGC O8 HO8 SING N N 23
554NGC C8 H8 SING N N 24
555NGC C8 H8A SING N N 25
556NGC C7 H7 SING N N 26
557NGC O7 HO7 SING N N 27
558NGC C6 H6 SING N N 28
559NGC O6 HO6 SING N N 29
560NGC C5 H5 SING N N 30
561NGC O9B HO9B SING N N 31
562NGC O1 HO1 SING N N 32
563NGC C2 H2 SING N N 33
564NGC C2 H2A SING N N 34
565NGC C3 H3 SING N N 35
566NGC O3 HO3 SING N N 36
567NGC C4 H4 SING N N 37
568NGC N4 HN4 SING N N 38
569NGC C11 H11 SING N N 39
570NGC C11 H11A SING N N 40
571NGC O11 HO11 SING N N 41
572#
573loop_
574_pdbx_chem_comp_descriptor.comp_id
575_pdbx_chem_comp_descriptor.type
576_pdbx_chem_comp_descriptor.program
577_pdbx_chem_comp_descriptor.program_version
578_pdbx_chem_comp_descriptor.descriptor
579NGC SMILES ACDLabs 12.01 "O=C(O)C1(O)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)CO"
580NGC InChI InChI 1.03 "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1"
581NGC InChIKey InChI 1.03 FDJKUWYYUZCUJX-VTERZIIISA-N
582NGC SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O"
583NGC SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O"
584NGC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O"
585NGC SMILES "OpenEye OEToolkits" 1.7.2 "C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O"
586#
587loop_
588_pdbx_chem_comp_identifier.comp_id
589_pdbx_chem_comp_identifier.type
590_pdbx_chem_comp_identifier.program
591_pdbx_chem_comp_identifier.program_version
592_pdbx_chem_comp_identifier.identifier
593NGC "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid"
594NGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2
595;(2R,4S,5R,6R)-2,4-bis(oxidanyl)-5-(2-oxidanylethanoylamino)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic
596acid
597;
598NGC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DNeup5Gca
599NGC "COMMON NAME" GMML 1.0 "N-glycolyl-a-D-neuraminic acid"
600NGC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Neup5Gc
601NGC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Neu5Gc
602#
603loop_
604_pdbx_chem_comp_feature.comp_id
605_pdbx_chem_comp_feature.source
606_pdbx_chem_comp_feature.type
607_pdbx_chem_comp_feature.value
608NGC PDB "CARBOHYDRATE ISOMER" D
609NGC PDB "CARBOHYDRATE RING" pyranose
610NGC PDB "CARBOHYDRATE ANOMER" alpha
611#
612loop_
613_pdbx_chem_comp_audit.comp_id
614_pdbx_chem_comp_audit.action_type
615_pdbx_chem_comp_audit.date
616_pdbx_chem_comp_audit.processing_site
617NGC "Create component" 2008-07-25 PDBJ
618NGC "Modify descriptor" 2011-06-04 RCSB
619NGC "Modify synonyms" 2011-06-23 RCSB
620NGC "Modify leaving atom flag" 2011-06-23 RCSB
621NGC "Other modification" 2019-08-12 RCSB
622NGC "Other modification" 2019-12-19 RCSB
623#
624
625
626data_LYS_LL
627#
628_chem_comp.id LYS_LL
629_chem_comp.name "L-LYSINE - LINKING EMBEDDED FRAGMENT"
630_chem_comp.type "L-PEPTIDE LINKING"
631_chem_comp.pdbx_type ATOMP
632_chem_comp.formula "C6 H13 N2 O"
633_chem_comp.mon_nstd_parent_comp_id LYS
634_chem_comp.pdbx_synonyms ?
635_chem_comp.pdbx_formal_charge -1
636_chem_comp.pdbx_initial_date 2006-12-20
637_chem_comp.pdbx_modified_date 2008-04-15
638_chem_comp.pdbx_ambiguous_flag N
639_chem_comp.pdbx_release_status REL
640_chem_comp.pdbx_replaced_by ?
641_chem_comp.pdbx_replaces ?
642_chem_comp.formula_weight 129.180
643_chem_comp.one_letter_code K
644_chem_comp.three_letter_code LYS
645_chem_comp.pdbx_model_coordinates_details ?
646_chem_comp.pdbx_model_coordinates_missing_flag N
647_chem_comp.pdbx_ideal_coordinates_details Corina
648_chem_comp.pdbx_ideal_coordinates_missing_flag N
649_chem_comp.pdbx_model_coordinates_db_code ?
650_chem_comp.pdbx_processing_site ?
651#
652loop_
653_chem_comp_atom.comp_id
654_chem_comp_atom.atom_id
655_chem_comp_atom.alt_atom_id
656_chem_comp_atom.type_symbol
657_chem_comp_atom.charge
658_chem_comp_atom.pdbx_align
659_chem_comp_atom.pdbx_aromatic_flag
660_chem_comp_atom.pdbx_leaving_atom_flag
661_chem_comp_atom.pdbx_stereo_config
662_chem_comp_atom.model_Cartn_x
663_chem_comp_atom.model_Cartn_y
664_chem_comp_atom.model_Cartn_z
665_chem_comp_atom.pdbx_model_Cartn_x_ideal
666_chem_comp_atom.pdbx_model_Cartn_y_ideal
667_chem_comp_atom.pdbx_model_Cartn_z_ideal
668_chem_comp_atom.pdbx_ordinal
669LYS_LL N N N -1 1 N N N 37.577 40.385 -3.968 1.910 1.464 -0.296 1
670LYS_LL CA CA C 0 1 N N S 38.631 39.459 -4.356 1.783 0.117 0.276 2
671LYS_LL C C C -1 1 N N N 38.094 38.304 -5.212 2.963 -0.721 -0.144 3
672LYS_LL O O O 0 1 N N N 36.873 38.235 -5.490 4.082 -0.381 0.155 4
673LYS_LL CB CB C 0 1 N N N 39.374 38.919 -3.139 0.491 -0.532 -0.227 5
674LYS_LL CG CG C 0 1 N N N 38.523 38.111 -2.181 -0.712 0.249 0.304 6
675LYS_LL CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.003 -0.400 -0.199 7
676LYS_LL CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.207 0.381 0.332 8
677LYS_LL NZ NZ N 1 1 N N N 37.176 36.546 -0.539 -4.447 -0.241 -0.152 9
678LYS_LL H H H 0 1 N N N 37.661 40.597 -2.994 1.938 1.427 -1.304 10
679LYS_LL HA HA H 0 1 N N N 39.343 40.030 -4.971 1.755 0.185 1.364 11
680LYS_LL HB2 1HB H 0 1 N N N 40.181 38.266 -3.502 0.480 -0.520 -1.317 12
681LYS_LL HB3 2HB H 0 1 N N N 39.731 39.795 -2.577 0.441 -1.562 0.125 13
682LYS_LL HG2 1HG H 0 1 N N N 38.426 38.662 -1.234 -0.701 0.237 1.394 14
683LYS_LL HG3 2HG H 0 1 N N N 37.534 37.951 -2.635 -0.661 1.279 -0.049 15
684LYS_LL HD2 1HD H 0 1 N N N 39.599 36.356 -2.834 -2.015 -0.388 -1.289 16
685LYS_LL HD3 2HD H 0 1 N N N 39.949 36.870 -1.142 -2.054 -1.430 0.153 17
686LYS_LL HE2 1HE H 0 1 N N N 37.566 35.297 -2.221 -3.195 0.369 1.422 18
687LYS_LL HE3 2HE H 0 1 N N N 38.573 34.948 -0.806 -3.156 1.411 -0.021 19
688LYS_LL HZ1 1HZ H 0 1 N N N 37.599 36.723 0.349 -4.494 -1.195 0.175 20
689LYS_LL HZ2 2HZ H 0 1 N N N 36.971 37.415 -0.989 -5.240 0.274 0.199 21
690LYS_LL HZ3 3HZ H 0 1 N N N 36.329 36.030 -0.408 -4.457 -0.230 -1.160 22
691#
692loop_
693_chem_comp_bond.comp_id
694_chem_comp_bond.atom_id_1
695_chem_comp_bond.atom_id_2
696_chem_comp_bond.value_order
697_chem_comp_bond.pdbx_aromatic_flag
698_chem_comp_bond.pdbx_stereo_config
699_chem_comp_bond.pdbx_ordinal
700LYS_LL N CA SING N N 1
701LYS_LL N H SING N N 2
702LYS_LL CA C SING N N 3
703LYS_LL CA CB SING N N 4
704LYS_LL CA HA SING N N 5
705LYS_LL C O DOUB N N 6
706LYS_LL CB CG SING N N 7
707LYS_LL CB HB2 SING N N 8
708LYS_LL CB HB3 SING N N 9
709LYS_LL CG CD SING N N 10
710LYS_LL CG HG2 SING N N 11
711LYS_LL CG HG3 SING N N 12
712LYS_LL CD CE SING N N 13
713LYS_LL CD HD2 SING N N 14
714LYS_LL CD HD3 SING N N 15
715LYS_LL CE NZ SING N N 16
716LYS_LL CE HE2 SING N N 17
717LYS_LL CE HE3 SING N N 18
718LYS_LL NZ HZ1 SING N N 19
719LYS_LL NZ HZ2 SING N N 20
720LYS_LL NZ HZ3 SING N N 21
721#
722loop_
723_pdbx_chem_comp_descriptor.comp_id
724_pdbx_chem_comp_descriptor.type
725_pdbx_chem_comp_descriptor.program
726_pdbx_chem_comp_descriptor.program_version
727_pdbx_chem_comp_descriptor.descriptor
728LYS_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CCCC[NH3+]
729LYS_LL InChI InChI 1.01 InChI=1/C6H12N2O/c7-4-2-1-3-6(8)5-9/h6,8H,1-4,7H2/q-2/p+1/t6-/m0/s1
730LYS_LL SMILES_CANONICAL CACTVS 3.341 [NH3+]CCCC[C@H]([NH-])[C-]=O
731LYS_LL SMILES CACTVS 3.341 [NH3+]CCCC[CH]([NH-])[C-]=O
732LYS_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])C[C@@H]([C-]=O)[NH-]
733LYS_LL SMILES "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])CC([C-]=O)[NH-]
734#
735loop_
736_pdbx_chem_comp_identifier.comp_id
737_pdbx_chem_comp_identifier.type
738_pdbx_chem_comp_identifier.program
739_pdbx_chem_comp_identifier.program_version
740_pdbx_chem_comp_identifier.identifier
741LYS_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(4-ammoniobutyl)-2-oxoethan-2-idyl]azanide
742LYS_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-6-azaniumyl-1-oxo-hexan-2-yl]azanide
743#
744
745
746data_GLA
747#
748_chem_comp.id GLA
749_chem_comp.name "ALPHA D-GALACTOSE"
750_chem_comp.type "D-saccharide, alpha linking"
751_chem_comp.pdbx_type ATOMS
752_chem_comp.formula "C6 H12 O6"
753_chem_comp.mon_nstd_parent_comp_id ?
754_chem_comp.pdbx_synonyms ?
755_chem_comp.pdbx_formal_charge 0
756_chem_comp.pdbx_initial_date 1999-07-08
757_chem_comp.pdbx_modified_date 2019-12-09
758_chem_comp.pdbx_ambiguous_flag N
759_chem_comp.pdbx_release_status REL
760_chem_comp.pdbx_replaced_by ?
761_chem_comp.pdbx_replaces ?
762_chem_comp.formula_weight 180.156
763_chem_comp.one_letter_code ?
764_chem_comp.three_letter_code GLA
765_chem_comp.pdbx_model_coordinates_details ?
766_chem_comp.pdbx_model_coordinates_missing_flag N
767_chem_comp.pdbx_ideal_coordinates_details ?
768_chem_comp.pdbx_ideal_coordinates_missing_flag N
769_chem_comp.pdbx_model_coordinates_db_code 8ABP
770_chem_comp.pdbx_subcomponent_list ?
771_chem_comp.pdbx_processing_site EBI
772#
773loop_
774_chem_comp_atom.comp_id
775_chem_comp_atom.atom_id
776_chem_comp_atom.alt_atom_id
777_chem_comp_atom.type_symbol
778_chem_comp_atom.charge
779_chem_comp_atom.pdbx_align
780_chem_comp_atom.pdbx_aromatic_flag
781_chem_comp_atom.pdbx_leaving_atom_flag
782_chem_comp_atom.pdbx_stereo_config
783_chem_comp_atom.model_Cartn_x
784_chem_comp_atom.model_Cartn_y
785_chem_comp_atom.model_Cartn_z
786_chem_comp_atom.pdbx_model_Cartn_x_ideal
787_chem_comp_atom.pdbx_model_Cartn_y_ideal
788_chem_comp_atom.pdbx_model_Cartn_z_ideal
789_chem_comp_atom.pdbx_component_atom_id
790_chem_comp_atom.pdbx_component_comp_id
791_chem_comp_atom.pdbx_ordinal
792GLA C1 C1 C 0 1 N N S 14.312 56.846 55.116 1.424 -0.489 -0.382 C1 GLA 1
793GLA C2 C2 C 0 1 N N R 12.873 57.140 54.749 0.392 -0.498 -1.512 C2 GLA 2
794GLA C3 C3 C 0 1 N N S 12.373 56.256 53.626 -0.650 0.592 -1.244 C3 GLA 3
795GLA C4 C4 C 0 1 N N R 13.334 56.364 52.401 -1.222 0.387 0.163 C4 GLA 4
796GLA C5 C5 C 0 1 N N R 14.735 56.054 52.846 -0.068 0.330 1.166 C5 GLA 5
797GLA C6 C6 C 0 1 N N N 15.685 56.357 51.684 -0.630 0.161 2.579 C6 GLA 6
798GLA O1 O1 O 0 1 N Y N 14.401 55.565 55.685 2.043 0.797 -0.316 O1 GLA 7
799GLA O2 O2 O 0 1 N N N 12.023 56.989 55.927 1.044 -0.242 -2.757 O2 GLA 8
800GLA O3 O3 O 0 1 N N N 11.068 56.630 53.244 -1.700 0.498 -2.209 O3 GLA 9
801GLA O4 O4 O 0 1 N N N 13.184 57.694 51.793 -1.958 -0.836 0.206 O4 GLA 10
802GLA O5 O5 O 0 1 N N N 15.135 56.882 53.922 0.783 -0.771 0.859 O5 GLA 11
803GLA O6 O6 O 0 1 N N N 16.890 55.781 52.074 0.446 0.112 3.517 O6 GLA 12
804GLA H1 H1 H 0 1 N N N 14.665 57.611 55.845 2.183 -1.246 -0.578 H1 GLA 13
805GLA H2 H2 H 0 1 N N N 12.827 58.192 54.382 -0.097 -1.470 -1.550 H2 GLA 14
806GLA H3 H3 H 0 1 N N N 12.349 55.201 53.986 -0.180 1.573 -1.309 H3 GLA 15
807GLA H4 H4 H 0 1 N N N 13.079 55.619 51.611 -1.881 1.218 0.414 H4 GLA 16
808GLA H5 H5 H 0 1 N N N 14.766 54.985 53.164 0.504 1.256 1.112 H5 GLA 17
809GLA H61 1H6 H 0 1 N N N 15.315 56.016 50.688 -1.202 -0.764 2.634 H61 GLA 18
810GLA H62 2H6 H 0 1 N N N 15.757 57.438 51.421 -1.279 1.004 2.815 H62 GLA 19
811GLA HO1 HO1 H 0 1 N Y N 15.304 55.380 55.915 2.688 0.760 0.403 HO1 GLA 20
812GLA HO2 HO2 H 0 1 N Y N 11.120 57.173 55.696 1.695 -0.947 -2.882 HO2 GLA 21
813GLA HO3 HO3 H 0 1 N Y N 10.754 56.075 52.539 -1.293 0.620 -3.078 HO3 GLA 22
814GLA HO4 HO4 H 0 1 N Y N 13.769 57.759 51.047 -2.669 -0.758 -0.443 HO4 GLA 23
815GLA HO6 HO6 H 0 1 N Y N 17.479 55.969 51.353 0.050 0.005 4.393 HO6 GLA 24
816#
817loop_
818_chem_comp_bond.comp_id
819_chem_comp_bond.atom_id_1
820_chem_comp_bond.atom_id_2
821_chem_comp_bond.value_order
822_chem_comp_bond.pdbx_aromatic_flag
823_chem_comp_bond.pdbx_stereo_config
824_chem_comp_bond.pdbx_ordinal
825GLA C1 C2 SING N N 1
826GLA C1 O1 SING N N 2
827GLA C1 O5 SING N N 3
828GLA C1 H1 SING N N 4
829GLA C2 C3 SING N N 5
830GLA C2 O2 SING N N 6
831GLA C2 H2 SING N N 7
832GLA C3 C4 SING N N 8
833GLA C3 O3 SING N N 9
834GLA C3 H3 SING N N 10
835GLA C4 C5 SING N N 11
836GLA C4 O4 SING N N 12
837GLA C4 H4 SING N N 13
838GLA C5 C6 SING N N 14
839GLA C5 O5 SING N N 15
840GLA C5 H5 SING N N 16
841GLA C6 O6 SING N N 17
842GLA C6 H61 SING N N 18
843GLA C6 H62 SING N N 19
844GLA O1 HO1 SING N N 20
845GLA O2 HO2 SING N N 21
846GLA O3 HO3 SING N N 22
847GLA O4 HO4 SING N N 23
848GLA O6 HO6 SING N N 24
849#
850loop_
851_pdbx_chem_comp_descriptor.comp_id
852_pdbx_chem_comp_descriptor.type
853_pdbx_chem_comp_descriptor.program
854_pdbx_chem_comp_descriptor.program_version
855_pdbx_chem_comp_descriptor.descriptor
856GLA SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
857GLA SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O"
858GLA SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
859GLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O"
860GLA SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
861GLA InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1"
862GLA InChIKey InChI 1.03 WQZGKKKJIJFFOK-PHYPRBDBSA-N
863#
864loop_
865_pdbx_chem_comp_identifier.comp_id
866_pdbx_chem_comp_identifier.type
867_pdbx_chem_comp_identifier.program
868_pdbx_chem_comp_identifier.program_version
869_pdbx_chem_comp_identifier.identifier
870GLA "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-galactopyranose
871GLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
872GLA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpa
873GLA "COMMON NAME" GMML 1.0 a-D-galactopyranose
874GLA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Galp
875GLA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gal
876#
877loop_
878_pdbx_chem_comp_feature.comp_id
879_pdbx_chem_comp_feature.source
880_pdbx_chem_comp_feature.type
881_pdbx_chem_comp_feature.value
882GLA PDB "CARBOHYDRATE ISOMER" D
883GLA PDB "CARBOHYDRATE RING" pyranose
884GLA PDB "CARBOHYDRATE ANOMER" alpha
885#
886loop_
887_pdbx_chem_comp_audit.comp_id
888_pdbx_chem_comp_audit.action_type
889_pdbx_chem_comp_audit.date
890_pdbx_chem_comp_audit.processing_site
891GLA "Create component" 1999-07-08 EBI
892GLA "Modify descriptor" 2011-06-04 RCSB
893GLA "Other modification" 2019-08-12 RCSB
894GLA "Other modification" 2019-12-19 RCSB
895#
896
897
898data_0AF
899#
900_chem_comp.id 0AF
901_chem_comp.name 7-hydroxy-L-tryptophan
902_chem_comp.type "L-PEPTIDE LINKING"
903_chem_comp.pdbx_type ATOMP
904_chem_comp.formula "C11 H12 N2 O3"
905_chem_comp.mon_nstd_parent_comp_id TRP
906_chem_comp.pdbx_synonyms ?
907_chem_comp.pdbx_formal_charge 0
908_chem_comp.pdbx_initial_date 2007-11-11
909_chem_comp.pdbx_modified_date 2013-06-26
910_chem_comp.pdbx_ambiguous_flag N
911_chem_comp.pdbx_release_status REL
912_chem_comp.pdbx_replaced_by ?
913_chem_comp.pdbx_replaces ?
914_chem_comp.formula_weight 220.225
915_chem_comp.one_letter_code W
916_chem_comp.three_letter_code 0AF
917_chem_comp.pdbx_model_coordinates_details ?
918_chem_comp.pdbx_model_coordinates_missing_flag N
919_chem_comp.pdbx_ideal_coordinates_details Corina
920_chem_comp.pdbx_ideal_coordinates_missing_flag N
921_chem_comp.pdbx_model_coordinates_db_code 1MAE
922_chem_comp.pdbx_subcomponent_list ?
923_chem_comp.pdbx_processing_site RCSB
924#
925loop_
926_chem_comp_atom.comp_id
927_chem_comp_atom.atom_id
928_chem_comp_atom.alt_atom_id
929_chem_comp_atom.type_symbol
930_chem_comp_atom.charge
931_chem_comp_atom.pdbx_align
932_chem_comp_atom.pdbx_aromatic_flag
933_chem_comp_atom.pdbx_leaving_atom_flag
934_chem_comp_atom.pdbx_stereo_config
935_chem_comp_atom.model_Cartn_x
936_chem_comp_atom.model_Cartn_y
937_chem_comp_atom.model_Cartn_z
938_chem_comp_atom.pdbx_model_Cartn_x_ideal
939_chem_comp_atom.pdbx_model_Cartn_y_ideal
940_chem_comp_atom.pdbx_model_Cartn_z_ideal
941_chem_comp_atom.pdbx_component_atom_id
942_chem_comp_atom.pdbx_component_comp_id
943_chem_comp_atom.pdbx_ordinal
9440AF N N N 0 1 N N N 13.456 68.398 92.573 -1.740 1.171 -0.961 N 0AF 1
9450AF CA CA C 0 1 N N S 12.900 69.560 93.216 -2.300 -0.091 -0.457 CA 0AF 2
9460AF C C C 0 1 N N N 13.023 70.621 92.165 -3.760 0.101 -0.134 C 0AF 3
9470AF O O O 0 1 N N N 13.829 70.473 91.258 -4.198 1.212 0.047 O 0AF 4
9480AF CB CB C 0 1 N N N 13.461 69.948 94.585 -1.549 -0.513 0.807 CB 0AF 5
9490AF CG CG C 0 1 Y N N 14.956 70.061 94.641 -0.116 -0.824 0.460 CG 0AF 6
9500AF CD1 CD1 C 0 1 Y N N 15.627 71.182 94.340 0.394 -2.034 0.181 CD1 0AF 7
9510AF CD2 CD2 C 0 1 Y N N 15.971 69.053 95.011 0.983 0.139 0.356 CD2 0AF 8
9520AF NE1 NE1 N 0 1 Y N N 16.959 70.973 94.492 1.731 -1.925 -0.087 NE1 0AF 9
9530AF CE2 CE2 C 0 1 Y N N 17.207 69.699 94.886 2.122 -0.608 0.012 CE2 0AF 10
9540AF CE3 CE3 C 0 1 Y N N 15.993 67.686 95.384 1.081 1.523 0.524 CE3 0AF 11
9550AF CZ2 CZ2 C 0 1 Y N N 18.417 69.056 95.145 3.343 0.047 -0.160 CZ2 0AF 12
9560AF O1 O1 O 0 1 N N N 19.442 69.669 95.022 4.456 -0.658 -0.494 O1 0AF 13
9570AF CZ3 CZ3 C 0 1 Y N N 17.180 67.075 95.688 2.284 2.146 0.353 CZ3 0AF 14
9580AF CH2 CH2 C 0 1 Y N N 18.395 67.716 95.559 3.414 1.417 0.011 CH2 0AF 15
9590AF OXT OXT O 0 1 N Y N 12.161 71.614 92.168 -4.573 -0.964 -0.047 OXT 0AF 16
9600AF HN1 1HN H 0 1 N N N 13.585 68.585 91.599 -2.176 1.438 -1.831 HN1 0AF 17
9610AF HN2 2HN H 0 1 N Y N 14.338 68.177 92.989 -1.826 1.904 -0.273 HN2 0AF 18
9620AF HA HA H 0 1 N N N 11.863 69.368 93.530 -2.195 -0.864 -1.218 HA 0AF 19
9630AF HBC1 1HBC H 0 0 N N N 13.040 70.928 94.855 -1.579 0.297 1.536 HBC1 0AF 20
9640AF HBC2 2HBC H 0 0 N N N 13.181 69.141 95.279 -2.021 -1.400 1.230 HBC2 0AF 21
9650AF HXT HXT H 0 1 N Y N 12.285 72.144 91.389 -5.501 -0.791 0.162 HXT 0AF 22
9660AF HD1 HD1 H 0 1 N N N 15.176 72.111 94.024 -0.168 -2.956 0.171 HD1 0AF 23
9670AF HE1 HE1 H 0 1 N N N 17.663 71.665 94.335 2.316 -2.665 -0.315 HE1 0AF 24
9680AF HE3 HE3 H 0 1 N N N 15.071 67.125 95.429 0.206 2.099 0.789 HE3 0AF 25
9690AF HZ3 HZ3 H 0 1 N N N 17.165 66.055 96.041 2.356 3.216 0.483 HZ3 0AF 26
9700AF H1 H1 H 0 1 N N N 19.606 69.831 94.100 4.595 -0.746 -1.447 H1 0AF 27
9710AF HH2 HH2 H 0 1 N N N 19.316 67.194 95.774 4.359 1.924 -0.122 HH2 0AF 28
972#
973loop_
974_chem_comp_bond.comp_id
975_chem_comp_bond.atom_id_1
976_chem_comp_bond.atom_id_2
977_chem_comp_bond.value_order
978_chem_comp_bond.pdbx_aromatic_flag
979_chem_comp_bond.pdbx_stereo_config
980_chem_comp_bond.pdbx_ordinal
9810AF N CA SING N N 1
9820AF N HN1 SING N N 2
9830AF N HN2 SING N N 3
9840AF CA C SING N N 4
9850AF CA CB SING N N 5
9860AF CA HA SING N N 6
9870AF C O DOUB N N 7
9880AF C OXT SING N N 8
9890AF CB CG SING N N 9
9900AF CB HBC1 SING N N 10
9910AF CB HBC2 SING N N 11
9920AF CG CD1 DOUB Y N 12
9930AF CG CD2 SING Y N 13
9940AF CD1 NE1 SING Y N 14
9950AF CD1 HD1 SING N N 15
9960AF CD2 CE2 DOUB Y N 16
9970AF CD2 CE3 SING Y N 17
9980AF NE1 CE2 SING Y N 18
9990AF NE1 HE1 SING N N 19
10000AF CE2 CZ2 SING Y N 20
10010AF CE3 CZ3 DOUB Y N 21
10020AF CE3 HE3 SING N N 22
10030AF CZ2 O1 SING N N 23
10040AF CZ2 CH2 DOUB Y N 24
10050AF O1 H1 SING N N 25
10060AF CZ3 CH2 SING Y N 26
10070AF CZ3 HZ3 SING N N 27
10080AF CH2 HH2 SING N N 28
10090AF OXT HXT SING N N 29
1010#
1011loop_
1012_pdbx_chem_comp_descriptor.comp_id
1013_pdbx_chem_comp_descriptor.type
1014_pdbx_chem_comp_descriptor.program
1015_pdbx_chem_comp_descriptor.program_version
1016_pdbx_chem_comp_descriptor.descriptor
10170AF SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1cccc(O)c1nc2"
10180AF SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O"
10190AF SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2c(O)cccc12)C(O)=O"
10200AF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c[nH]c2c(c1)O)C[C@@H](C(=O)O)N"
10210AF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c[nH]c2c(c1)O)CC(C(=O)O)N"
10220AF InChI InChI 1.03 "InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)/t8-/m0/s1"
10230AF InChIKey InChI 1.03 VQSRKJZICBNQJG-QMMMGPOBSA-N
1024#
1025loop_
1026_pdbx_chem_comp_identifier.comp_id
1027_pdbx_chem_comp_identifier.type
1028_pdbx_chem_comp_identifier.program
1029_pdbx_chem_comp_identifier.program_version
1030_pdbx_chem_comp_identifier.identifier
10310AF "SYSTEMATIC NAME" ACDLabs 10.04 7-hydroxy-L-tryptophan
10320AF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid"
1033#
1034loop_
1035_pdbx_chem_comp_audit.comp_id
1036_pdbx_chem_comp_audit.action_type
1037_pdbx_chem_comp_audit.date
1038_pdbx_chem_comp_audit.processing_site
10390AF "Create component" 2007-11-11 RCSB
10400AF "Modify descriptor" 2011-06-04 RCSB
10410AF "Modify leaving atom flag" 2013-06-26 RCSB
1042#
1043
1044
1045data_P1L
1046#
1047_chem_comp.id P1L
1048_chem_comp.name S-PALMITOYL-L-CYSTEINE
1049_chem_comp.type "L-PEPTIDE LINKING"
1050_chem_comp.pdbx_type ATOMP
1051_chem_comp.formula "C19 H37 N O3 S"
1052_chem_comp.mon_nstd_parent_comp_id CYS
1053_chem_comp.pdbx_synonyms ?
1054_chem_comp.pdbx_formal_charge 0
1055_chem_comp.pdbx_initial_date 2005-09-03
1056_chem_comp.pdbx_modified_date 2011-06-04
1057_chem_comp.pdbx_ambiguous_flag N
1058_chem_comp.pdbx_release_status REL
1059_chem_comp.pdbx_replaced_by ?
1060_chem_comp.pdbx_replaces ?
1061_chem_comp.formula_weight 359.567
1062_chem_comp.one_letter_code C
1063_chem_comp.three_letter_code P1L
1064_chem_comp.pdbx_model_coordinates_details ?
1065_chem_comp.pdbx_model_coordinates_missing_flag Y
1066_chem_comp.pdbx_ideal_coordinates_details ?
1067_chem_comp.pdbx_ideal_coordinates_missing_flag N
1068_chem_comp.pdbx_model_coordinates_db_code ?
1069_chem_comp.pdbx_subcomponent_list ?
1070_chem_comp.pdbx_processing_site EBI
1071#
1072loop_
1073_chem_comp_atom.comp_id
1074_chem_comp_atom.atom_id
1075_chem_comp_atom.alt_atom_id
1076_chem_comp_atom.type_symbol
1077_chem_comp_atom.charge
1078_chem_comp_atom.pdbx_align
1079_chem_comp_atom.pdbx_aromatic_flag
1080_chem_comp_atom.pdbx_leaving_atom_flag
1081_chem_comp_atom.pdbx_stereo_config
1082_chem_comp_atom.model_Cartn_x
1083_chem_comp_atom.model_Cartn_y
1084_chem_comp_atom.model_Cartn_z
1085_chem_comp_atom.pdbx_model_Cartn_x_ideal
1086_chem_comp_atom.pdbx_model_Cartn_y_ideal
1087_chem_comp_atom.pdbx_model_Cartn_z_ideal
1088_chem_comp_atom.pdbx_component_atom_id
1089_chem_comp_atom.pdbx_component_comp_id
1090_chem_comp_atom.pdbx_ordinal
1091P1L O O O 0 1 N N N 49.128 -8.313 22.727 13.007 -4.916 -4.330 O P1L 1
1092P1L N N N 0 1 N N N 48.883 -5.685 22.740 14.005 -2.966 -6.008 N P1L 2
1093P1L CA CA C 0 1 N N R 49.373 -6.290 23.970 12.619 -2.897 -5.616 CA P1L 3
1094P1L CB CB C 0 1 N N N 48.414 -5.939 25.113 11.683 -2.843 -6.826 CB P1L 4
1095P1L SG SG S 0 1 N N N 48.169 -4.151 25.405 11.666 -4.363 -7.801 SG P1L 5
1096P1L C7 C7 C 0 1 N N N 46.811 -3.771 24.237 10.472 -3.939 -9.032 C7 P1L 6
1097P1L O7 O7 O 0 1 N N N 46.307 -4.819 23.455 9.930 -2.841 -9.076 O7 P1L 7
1098P1L C8 C8 C 0 1 N N N 46.220 -2.373 24.083 10.213 -5.037 -10.044 C8 P1L 8
1099P1L C9 C9 C 0 1 N N N 44.754 -2.330 24.493 8.797 -4.982 -10.623 C9 P1L 9
1100P1L C10 C10 C 0 1 N N N 44.285 -0.917 24.790 7.667 -5.173 -9.603 C10 P1L 10
1101P1L C11 C11 C 0 1 N N N 42.821 -0.886 25.198 6.266 -5.044 -10.204 C11 P1L 11
1102P1L C12 C12 C 0 1 N N N 42.345 0.524 25.496 5.186 -5.226 -9.134 C12 P1L 12
1103P1L C13 C13 C 0 1 N N N 40.880 0.540 25.900 3.761 -5.031 -9.662 C13 P1L 13
1104P1L C14 C14 C 0 1 N N N 40.375 1.937 26.205 2.641 -5.146 -8.621 C14 P1L 14
1105P1L C15 C15 C 0 1 N N N 39.828 2.053 27.630 1.241 -4.912 -9.195 C15 P1L 15
1106P1L C16 C16 C 0 1 N N N 38.785 3.147 27.771 0.172 -5.001 -8.104 C16 P1L 16
1107P1L C17 C17 C 0 1 N N N 38.973 3.957 29.045 -1.223 -4.730 -8.672 C17 P1L 17
1108P1L C18 C18 C 0 1 N N N 38.655 5.419 28.829 -2.295 -4.845 -7.586 C18 P1L 18
1109P1L C19 C19 C 0 1 N N N 37.491 5.885 29.682 -3.717 -4.613 -8.106 C19 P1L 19
1110P1L C20 C20 C 0 1 N N N 36.363 6.462 28.837 -4.780 -4.652 -7.004 C20 P1L 20
1111P1L C C C 0 1 N N N 49.481 -7.798 23.785 12.248 -4.008 -4.648 C P1L 21
1112P1L C21 C21 C 0 1 N N N 35.078 6.611 29.633 -6.201 -4.422 -7.526 C21 P1L 22
1113P1L C22 C22 C 0 1 N N N 33.848 6.551 28.747 -7.259 -4.428 -6.434 C22 P1L 23
1114P1L OXT OXT O 0 1 N Y N ? ? ? 10.982 -3.907 -4.177 OXT P1L 24
1115P1L H 1H3N H 0 1 N N N 49.334 -4.804 22.599 14.253 -3.482 -6.835 H P1L 25
1116P1L H2 2H3N H 0 1 N Y N 47.895 -5.546 22.807 14.712 -2.678 -5.353 H2 P1L 26
1117P1L H4 H4 H 0 1 N N N 50.372 -5.903 24.217 12.525 -1.961 -5.054 H4 P1L 27
1118P1L HB2 1H5C H 0 1 N N N 48.868 -6.341 26.030 11.987 -2.030 -7.495 HB2 P1L 28
1119P1L HB3 2H5C H 0 1 N N N 47.433 -6.373 24.869 10.655 -2.642 -6.506 HB3 P1L 29
1120P1L H8C1 1H8C H 0 0 N N N 46.288 -2.087 23.023 10.941 -4.909 -10.854 H8C1 P1L 30
1121P1L H8C2 2H8C H 0 0 N N N 46.785 -1.679 24.722 10.397 -6.025 -9.611 H8C2 P1L 31
1122P1L H9C1 1H9C H 0 0 N N N 44.640 -2.926 25.410 8.647 -4.018 -11.123 H9C1 P1L 32
1123P1L H9C2 2H9C H 0 0 N N N 44.147 -2.735 23.670 8.710 -5.752 -11.400 H9C2 P1L 33
1124P1L H101 1H10 H 0 0 N N N 44.401 -0.316 23.876 7.769 -6.153 -9.122 H101 P1L 34
1125P1L H102 2H10 H 0 0 N N N 44.890 -0.509 25.613 7.790 -4.425 -8.810 H102 P1L 35
1126P1L H111 1H11 H 0 0 N N N 42.709 -1.485 26.114 6.137 -5.801 -10.981 H111 P1L 36
1127P1L H112 2H11 H 0 0 N N N 42.217 -1.294 24.374 6.153 -4.063 -10.680 H112 P1L 37
1128P1L H121 1H12 H 0 0 N N N 42.461 1.130 24.585 5.277 -6.219 -8.678 H121 P1L 38
1129P1L H122 2H12 H 0 0 N N N 42.946 0.935 26.321 5.357 -4.504 -8.326 H122 P1L 39
1130P1L H131 1H13 H 0 0 N N N 40.778 -0.060 26.816 3.572 -5.765 -10.455 H131 P1L 40
1131P1L H132 2H13 H 0 0 N N N 40.286 0.128 25.071 3.702 -4.043 -10.136 H132 P1L 41
1132P1L H141 1H14 H 0 0 N N N 39.556 2.163 25.507 2.684 -6.151 -8.182 H141 P1L 42
1133P1L H142 2H14 H 0 0 N N N 41.209 2.645 26.091 2.827 -4.448 -7.797 H142 P1L 43
1134P1L H151 1H15 H 0 0 N N N 40.670 2.307 28.291 1.036 -5.652 -9.977 H151 P1L 44
1135P1L H152 2H15 H 0 0 N N N 39.364 1.094 27.903 1.184 -3.922 -9.660 H152 P1L 45
1136P1L H161 1H16 H 0 0 N N N 37.795 2.669 27.815 0.395 -4.272 -7.315 H161 P1L 46
1137P1L H162 2H16 H 0 0 N N N 38.869 3.825 26.909 0.195 -5.996 -7.642 H162 P1L 47
1138P1L H171 1H17 H 0 0 N N N 40.026 3.875 29.353 -1.252 -3.726 -9.110 H171 P1L 48
1139P1L H172 2H17 H 0 0 N N N 38.300 3.560 29.819 -1.423 -5.443 -9.479 H172 P1L 49
1140P1L H181 1H18 H 0 0 N N N 38.376 5.553 27.773 -2.233 -5.829 -7.106 H181 P1L 50
1141P1L H182 2H18 H 0 0 N N N 39.542 6.013 29.093 -2.093 -4.100 -6.807 H182 P1L 51
1142P1L H191 1H19 H 0 0 N N N 37.854 6.676 30.354 -3.734 -3.633 -8.597 H191 P1L 52
1143P1L H192 2H19 H 0 0 N N N 37.103 5.025 30.248 -3.954 -5.358 -8.876 H192 P1L 53
1144P1L H201 1H20 H 0 0 N N N 36.171 5.770 28.004 -4.762 -5.630 -6.512 H201 P1L 54
1145P1L H202 2H20 H 0 0 N N N 36.668 7.454 28.472 -4.544 -3.905 -6.236 H202 P1L 55
1146P1L H211 1H21 H 0 0 N N N 35.095 7.594 30.126 -6.439 -5.216 -8.243 H211 P1L 56
1147P1L H212 2H21 H 0 0 N N N 35.023 5.793 30.366 -6.248 -3.475 -8.076 H212 P1L 57
1148P1L H221 1H22 H 0 0 N N N 33.883 5.639 28.133 -7.209 -5.348 -5.842 H221 P1L 58
1149P1L H222 2H22 H 0 0 N N N 33.825 7.434 28.091 -8.258 -4.367 -6.879 H222 P1L 59
1150P1L H223 3H22 H 0 0 N N N 32.944 6.536 29.374 -7.147 -3.575 -5.759 H223 P1L 60
1151P1L HXT "HO'" H 0 1 N Y N 0.273 0.398 0.818 10.760 -4.640 -3.563 HXT P1L 61
1152#
1153loop_
1154_chem_comp_bond.comp_id
1155_chem_comp_bond.atom_id_1
1156_chem_comp_bond.atom_id_2
1157_chem_comp_bond.value_order
1158_chem_comp_bond.pdbx_aromatic_flag
1159_chem_comp_bond.pdbx_stereo_config
1160_chem_comp_bond.pdbx_ordinal
1161P1L O C DOUB N N 1
1162P1L N CA SING N N 2
1163P1L N H SING N N 3
1164P1L N H2 SING N N 4
1165P1L CA CB SING N N 5
1166P1L CA C SING N N 6
1167P1L CA H4 SING N N 7
1168P1L CB SG SING N N 8
1169P1L CB HB2 SING N N 9
1170P1L CB HB3 SING N N 10
1171P1L SG C7 SING N N 11
1172P1L C7 O7 DOUB N N 12
1173P1L C7 C8 SING N N 13
1174P1L C8 C9 SING N N 14
1175P1L C8 H8C1 SING N N 15
1176P1L C8 H8C2 SING N N 16
1177P1L C9 C10 SING N N 17
1178P1L C9 H9C1 SING N N 18
1179P1L C9 H9C2 SING N N 19
1180P1L C10 C11 SING N N 20
1181P1L C10 H101 SING N N 21
1182P1L C10 H102 SING N N 22
1183P1L C11 C12 SING N N 23
1184P1L C11 H111 SING N N 24
1185P1L C11 H112 SING N N 25
1186P1L C12 C13 SING N N 26
1187P1L C12 H121 SING N N 27
1188P1L C12 H122 SING N N 28
1189P1L C13 C14 SING N N 29
1190P1L C13 H131 SING N N 30
1191P1L C13 H132 SING N N 31
1192P1L C14 C15 SING N N 32
1193P1L C14 H141 SING N N 33
1194P1L C14 H142 SING N N 34
1195P1L C15 C16 SING N N 35
1196P1L C15 H151 SING N N 36
1197P1L C15 H152 SING N N 37
1198P1L C16 C17 SING N N 38
1199P1L C16 H161 SING N N 39
1200P1L C16 H162 SING N N 40
1201P1L C17 C18 SING N N 41
1202P1L C17 H171 SING N N 42
1203P1L C17 H172 SING N N 43
1204P1L C18 C19 SING N N 44
1205P1L C18 H181 SING N N 45
1206P1L C18 H182 SING N N 46
1207P1L C19 C20 SING N N 47
1208P1L C19 H191 SING N N 48
1209P1L C19 H192 SING N N 49
1210P1L C20 C21 SING N N 50
1211P1L C20 H201 SING N N 51
1212P1L C20 H202 SING N N 52
1213P1L C OXT SING N N 53
1214P1L C21 C22 SING N N 54
1215P1L C21 H211 SING N N 55
1216P1L C21 H212 SING N N 56
1217P1L C22 H221 SING N N 57
1218P1L C22 H222 SING N N 58
1219P1L C22 H223 SING N N 59
1220P1L OXT HXT SING N N 60
1221#
1222loop_
1223_pdbx_chem_comp_descriptor.comp_id
1224_pdbx_chem_comp_descriptor.type
1225_pdbx_chem_comp_descriptor.program
1226_pdbx_chem_comp_descriptor.program_version
1227_pdbx_chem_comp_descriptor.descriptor
1228P1L SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)CCCCCCCCCCCCCCC"
1229P1L SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O"
1230P1L SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)SC[CH](N)C(O)=O"
1231P1L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N"
1232P1L SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)SCC(C(=O)O)N"
1233P1L InChI InChI 1.03 "InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1"
1234P1L InChIKey InChI 1.03 FRAMWPHPFIXRCP-KRWDZBQOSA-N
1235#
1236loop_
1237_pdbx_chem_comp_identifier.comp_id
1238_pdbx_chem_comp_identifier.type
1239_pdbx_chem_comp_identifier.program
1240_pdbx_chem_comp_identifier.program_version
1241_pdbx_chem_comp_identifier.identifier
1242P1L "SYSTEMATIC NAME" ACDLabs 10.04 S-hexadecanoyl-L-cysteine
1243P1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hexadecanoylsulfanyl-propanoic acid"
1244#
1245loop_
1246_pdbx_chem_comp_audit.comp_id
1247_pdbx_chem_comp_audit.action_type
1248_pdbx_chem_comp_audit.date
1249_pdbx_chem_comp_audit.processing_site
1250P1L "Create component" 2005-09-03 EBI
1251P1L "Modify descriptor" 2011-06-04 RCSB
1252#
1253
1254
1255data_GLU_LL_DHE2
1256#
1257_chem_comp.id GLU_LL_DHE2
1258_chem_comp.name "L-GLUTAMIC ACID-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2"
1259_chem_comp.type "L-PEPTIDE LINKING"
1260_chem_comp.pdbx_type ATOMP
1261_chem_comp.formula "C5 H6 N O3"
1262_chem_comp.mon_nstd_parent_comp_id GLU
1263_chem_comp.pdbx_synonyms ?
1264_chem_comp.pdbx_formal_charge -3
1265_chem_comp.pdbx_initial_date 2006-12-22
1266_chem_comp.pdbx_modified_date 2008-04-15
1267_chem_comp.pdbx_ambiguous_flag N
1268_chem_comp.pdbx_release_status REL
1269_chem_comp.pdbx_replaced_by ?
1270_chem_comp.pdbx_replaces ?
1271_chem_comp.formula_weight 128.106
1272_chem_comp.one_letter_code E
1273_chem_comp.three_letter_code GLU
1274_chem_comp.pdbx_model_coordinates_details ?
1275_chem_comp.pdbx_model_coordinates_missing_flag N
1276_chem_comp.pdbx_ideal_coordinates_details Corina
1277_chem_comp.pdbx_ideal_coordinates_missing_flag N
1278_chem_comp.pdbx_model_coordinates_db_code ?
1279_chem_comp.pdbx_processing_site ?
1280#
1281loop_
1282_chem_comp_atom.comp_id
1283_chem_comp_atom.atom_id
1284_chem_comp_atom.alt_atom_id
1285_chem_comp_atom.type_symbol
1286_chem_comp_atom.charge
1287_chem_comp_atom.pdbx_align
1288_chem_comp_atom.pdbx_aromatic_flag
1289_chem_comp_atom.pdbx_leaving_atom_flag
1290_chem_comp_atom.pdbx_stereo_config
1291_chem_comp_atom.model_Cartn_x
1292_chem_comp_atom.model_Cartn_y
1293_chem_comp_atom.model_Cartn_z
1294_chem_comp_atom.pdbx_model_Cartn_x_ideal
1295_chem_comp_atom.pdbx_model_Cartn_y_ideal
1296_chem_comp_atom.pdbx_model_Cartn_z_ideal
1297_chem_comp_atom.pdbx_ordinal
1298GLU_LL_DHE2 N N N -1 1 N N N 88.261 -7.660 -9.990 1.646 1.420 -0.595 1
1299GLU_LL_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 1.455 0.250 0.273 2
1300GLU_LL_DHE2 C C C -1 1 N N N 88.474 -6.030 -11.811 2.557 -0.746 0.023 3
1301GLU_LL_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 3.709 -0.431 0.207 4
1302GLU_LL_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 0.103 -0.397 -0.035 5
1303GLU_LL_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 -1.022 0.571 0.336 6
1304GLU_LL_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 -2.354 -0.067 0.033 7
1305GLU_LL_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -2.398 -1.192 -0.437 8
1306GLU_LL_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 -3.386 0.541 0.257 9
1307GLU_LL_DHE2 H H H 0 1 N N N 89.257 -7.746 -10.027 1.628 1.155 -1.569 10
1308GLU_LL_DHE2 HA HA H 0 1 N N N 87.920 -8.099 -12.043 1.478 0.564 1.316 11
1309GLU_LL_DHE2 HB2 1HB H 0 1 N N N 86.064 -6.160 -10.592 0.046 -0.631 -1.099 12
1310GLU_LL_DHE2 HB3 2HB H 0 1 N N N 85.891 -6.814 -12.293 -0.001 -1.314 0.544 13
1311GLU_LL_DHE2 HG2 1HG H 0 1 N N N 85.624 -9.052 -11.408 -0.965 0.804 1.399 14
1312GLU_LL_DHE2 HG3 2HG H 0 1 N N N 85.764 -8.377 -9.712 -0.919 1.488 -0.244 15
1313#
1314loop_
1315_chem_comp_bond.comp_id
1316_chem_comp_bond.atom_id_1
1317_chem_comp_bond.atom_id_2
1318_chem_comp_bond.value_order
1319_chem_comp_bond.pdbx_aromatic_flag
1320_chem_comp_bond.pdbx_stereo_config
1321_chem_comp_bond.pdbx_ordinal
1322GLU_LL_DHE2 N CA SING N N 1
1323GLU_LL_DHE2 N H SING N N 2
1324GLU_LL_DHE2 CA C SING N N 3
1325GLU_LL_DHE2 CA CB SING N N 4
1326GLU_LL_DHE2 CA HA SING N N 5
1327GLU_LL_DHE2 C O DOUB N N 6
1328GLU_LL_DHE2 CB CG SING N N 7
1329GLU_LL_DHE2 CB HB2 SING N N 8
1330GLU_LL_DHE2 CB HB3 SING N N 9
1331GLU_LL_DHE2 CG CD SING N N 10
1332GLU_LL_DHE2 CG HG2 SING N N 11
1333GLU_LL_DHE2 CG HG3 SING N N 12
1334GLU_LL_DHE2 CD OE1 DOUB N N 13
1335GLU_LL_DHE2 CD OE2 SING N N 14
1336#
1337loop_
1338_pdbx_chem_comp_descriptor.comp_id
1339_pdbx_chem_comp_descriptor.type
1340_pdbx_chem_comp_descriptor.program
1341_pdbx_chem_comp_descriptor.program_version
1342_pdbx_chem_comp_descriptor.descriptor
1343GLU_LL_DHE2 SMILES ACDLabs 10.04 O=[C-]C([NH-])CCC([O-])=O
1344GLU_LL_DHE2 InChI InChI 1.01 InChI=1/C5H7NO3/c6-4(3-7)1-2-5(8)9/h4,6H,1-2H2,(H,8,9)/q-2/p-1/t4-/m0/s1
1345GLU_LL_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CCC([O-])=O)[C-]=O
1346GLU_LL_DHE2 SMILES CACTVS 3.341 [NH-][CH](CCC([O-])=O)[C-]=O
1347GLU_LL_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])[C@@H]([C-]=O)[NH-]
1348GLU_LL_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])C([C-]=O)[NH-]
1349#
1350loop_
1351_pdbx_chem_comp_identifier.comp_id
1352_pdbx_chem_comp_identifier.type
1353_pdbx_chem_comp_identifier.program
1354_pdbx_chem_comp_identifier.program_version
1355_pdbx_chem_comp_identifier.identifier
1356GLU_LL_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 (4S)-4-azanidyl-5-oxopentan-5-idoate
1357GLU_LL_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-4-azanidyl-5-oxo-pentanoate
1358#
1359
1360
1361data_NAG
1362#
1363_chem_comp.id NAG
1364_chem_comp.name N-ACETYL-D-GLUCOSAMINE
1365_chem_comp.type "D-saccharide, beta linking"
1366_chem_comp.pdbx_type ATOMS
1367_chem_comp.formula "C8 H15 N O6"
1368_chem_comp.mon_nstd_parent_comp_id ?
1369_chem_comp.pdbx_synonyms ?
1370_chem_comp.pdbx_formal_charge 0
1371_chem_comp.pdbx_initial_date 1999-07-08
1372_chem_comp.pdbx_modified_date 2019-12-09
1373_chem_comp.pdbx_ambiguous_flag N
1374_chem_comp.pdbx_release_status REL
1375_chem_comp.pdbx_replaced_by ?
1376_chem_comp.pdbx_replaces ?
1377_chem_comp.formula_weight 221.208
1378_chem_comp.one_letter_code ?
1379_chem_comp.three_letter_code NAG
1380_chem_comp.pdbx_model_coordinates_details ?
1381_chem_comp.pdbx_model_coordinates_missing_flag N
1382_chem_comp.pdbx_ideal_coordinates_details Corina
1383_chem_comp.pdbx_ideal_coordinates_missing_flag N
1384_chem_comp.pdbx_model_coordinates_db_code 8PCH
1385_chem_comp.pdbx_subcomponent_list ?
1386_chem_comp.pdbx_processing_site RCSB
1387#
1388loop_
1389_chem_comp_atom.comp_id
1390_chem_comp_atom.atom_id
1391_chem_comp_atom.alt_atom_id
1392_chem_comp_atom.type_symbol
1393_chem_comp_atom.charge
1394_chem_comp_atom.pdbx_align
1395_chem_comp_atom.pdbx_aromatic_flag
1396_chem_comp_atom.pdbx_leaving_atom_flag
1397_chem_comp_atom.pdbx_stereo_config
1398_chem_comp_atom.model_Cartn_x
1399_chem_comp_atom.model_Cartn_y
1400_chem_comp_atom.model_Cartn_z
1401_chem_comp_atom.pdbx_model_Cartn_x_ideal
1402_chem_comp_atom.pdbx_model_Cartn_y_ideal
1403_chem_comp_atom.pdbx_model_Cartn_z_ideal
1404_chem_comp_atom.pdbx_component_atom_id
1405_chem_comp_atom.pdbx_component_comp_id
1406_chem_comp_atom.pdbx_ordinal
1407NAG C1 C1 C 0 1 N N R 7.396 28.163 26.662 0.185 1.082 -0.421 C1 NAG 1
1408NAG C2 C2 C 0 1 N N R 6.973 29.233 27.644 0.790 -0.220 0.112 C2 NAG 2
1409NAG C3 C3 C 0 1 N N R 7.667 29.055 29.000 -0.124 -1.390 -0.265 C3 NAG 3
1410NAG C4 C4 C 0 1 N N S 7.573 27.588 29.490 -1.526 -1.129 0.294 C4 NAG 4
1411NAG C5 C5 C 0 1 N N R 7.902 26.592 28.373 -2.042 0.207 -0.246 C5 NAG 5
1412NAG C6 C6 C 0 1 N N N 7.599 25.173 28.797 -3.417 0.504 0.355 C6 NAG 6
1413NAG C7 C7 C 0 1 N N N 6.291 31.299 26.595 3.197 0.157 0.076 C7 NAG 7
1414NAG C8 C8 C 0 1 N N N 6.684 32.649 26.036 4.559 -0.052 -0.533 C8 NAG 8
1415NAG N2 N2 N 0 1 N N N 7.268 30.545 27.089 2.114 -0.422 -0.480 N2 NAG 9
1416NAG O1 O1 O 0 1 N Y N 6.676 28.363 25.419 1.003 2.185 -0.024 O1 NAG 10
1417NAG O3 O3 O 0 1 N N N 7.038 29.909 29.947 0.395 -2.600 0.291 O3 NAG 11
1418NAG O4 O4 O 0 1 N N N 8.494 27.358 30.574 -2.405 -2.180 -0.114 O4 NAG 12
1419NAG O5 O5 O 0 1 N N N 7.104 26.875 27.206 -1.130 1.248 0.113 O5 NAG 13
1420NAG O6 O6 O 0 1 N N N 6.232 25.040 29.165 -3.949 1.691 -0.236 O6 NAG 14
1421NAG O7 O7 O 0 1 N N N 5.114 30.936 26.562 3.074 0.845 1.067 O7 NAG 15
1422NAG H1 H1 H 0 1 N N N 8.477 28.257 26.481 0.133 1.040 -1.509 H1 NAG 16
1423NAG H2 H2 H 0 1 N N N 5.888 29.146 27.803 0.879 -0.163 1.197 H2 NAG 17
1424NAG H3 H3 H 0 1 N N N 8.729 29.321 28.892 -0.174 -1.478 -1.350 H3 NAG 18
1425NAG H4 H4 H 0 1 N N N 6.544 27.403 29.831 -1.483 -1.091 1.382 H4 NAG 19
1426NAG H5 H5 H 0 1 N N N 8.971 26.674 28.128 -2.123 0.154 -1.332 H5 NAG 20
1427NAG H61 H61 H 0 1 N N N 7.816 24.492 27.961 -4.088 -0.333 0.157 H61 NAG 21
1428NAG H62 H62 H 0 1 N N N 8.232 24.910 29.657 -3.320 0.645 1.431 H62 NAG 22
1429NAG H81 H81 H 0 1 N N N 5.791 33.159 25.646 4.560 0.320 -1.558 H81 NAG 23
1430NAG H82 H82 H 0 1 N N N 7.136 33.258 26.833 5.305 0.490 0.050 H82 NAG 24
1431NAG H83 H83 H 0 1 N N N 7.411 32.511 25.222 4.799 -1.115 -0.532 H83 NAG 25
1432NAG HN2 HN2 H 0 1 N N N 8.210 30.881 27.079 2.212 -0.973 -1.273 HN2 NAG 26
1433NAG HO1 HO1 H 0 1 N Y N 6.933 27.696 24.793 0.679 3.044 -0.328 HO1 NAG 27
1434NAG HO3 HO3 H 0 1 N Y N 7.459 29.809 30.793 -0.135 -3.384 0.091 HO3 NAG 28
1435NAG HO4 HO4 H 0 1 N Y N 8.425 26.456 30.863 -3.312 -2.079 0.206 HO4 NAG 29
1436NAG HO6 HO6 H 0 1 N Y N 6.060 24.143 29.428 -4.822 1.940 0.099 HO6 NAG 30
1437#
1438loop_
1439_chem_comp_bond.comp_id
1440_chem_comp_bond.atom_id_1
1441_chem_comp_bond.atom_id_2
1442_chem_comp_bond.value_order
1443_chem_comp_bond.pdbx_aromatic_flag
1444_chem_comp_bond.pdbx_stereo_config
1445_chem_comp_bond.pdbx_ordinal
1446NAG C1 C2 SING N N 1
1447NAG C1 O1 SING N N 2
1448NAG C1 O5 SING N N 3
1449NAG C1 H1 SING N N 4
1450NAG C2 C3 SING N N 5
1451NAG C2 N2 SING N N 6
1452NAG C2 H2 SING N N 7
1453NAG C3 C4 SING N N 8
1454NAG C3 O3 SING N N 9
1455NAG C3 H3 SING N N 10
1456NAG C4 C5 SING N N 11
1457NAG C4 O4 SING N N 12
1458NAG C4 H4 SING N N 13
1459NAG C5 C6 SING N N 14
1460NAG C5 O5 SING N N 15
1461NAG C5 H5 SING N N 16
1462NAG C6 O6 SING N N 17
1463NAG C6 H61 SING N N 18
1464NAG C6 H62 SING N N 19
1465NAG C7 C8 SING N N 20
1466NAG C7 N2 SING N N 21
1467NAG C7 O7 DOUB N N 22
1468NAG C8 H81 SING N N 23
1469NAG C8 H82 SING N N 24
1470NAG C8 H83 SING N N 25
1471NAG N2 HN2 SING N N 26
1472NAG O1 HO1 SING N N 27
1473NAG O3 HO3 SING N N 28
1474NAG O4 HO4 SING N N 29
1475NAG O6 HO6 SING N N 30
1476#
1477loop_
1478_pdbx_chem_comp_descriptor.comp_id
1479_pdbx_chem_comp_descriptor.type
1480_pdbx_chem_comp_descriptor.program
1481_pdbx_chem_comp_descriptor.program_version
1482_pdbx_chem_comp_descriptor.descriptor
1483NAG SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
1484NAG InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1"
1485NAG InChIKey InChI 1.03 OVRNDRQMDRJTHS-FMDGEEDCSA-N
1486NAG SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O"
1487NAG SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
1488NAG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O"
1489NAG SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
1490#
1491loop_
1492_pdbx_chem_comp_identifier.comp_id
1493_pdbx_chem_comp_identifier.type
1494_pdbx_chem_comp_identifier.program
1495_pdbx_chem_comp_identifier.program_version
1496_pdbx_chem_comp_identifier.identifier
1497NAG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-beta-D-glucopyranose"
1498NAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
1499NAG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAcb
1500NAG "COMMON NAME" GMML 1.0 N-acetyl-b-D-glucopyranosamine
1501NAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc
1502NAG "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc
1503#
1504loop_
1505_pdbx_chem_comp_feature.comp_id
1506_pdbx_chem_comp_feature.source
1507_pdbx_chem_comp_feature.type
1508_pdbx_chem_comp_feature.value
1509NAG PDB "CARBOHYDRATE ISOMER" D
1510NAG PDB "CARBOHYDRATE RING" pyranose
1511NAG PDB "CARBOHYDRATE ANOMER" beta
1512#
1513loop_
1514_pdbx_chem_comp_audit.comp_id
1515_pdbx_chem_comp_audit.action_type
1516_pdbx_chem_comp_audit.date
1517_pdbx_chem_comp_audit.processing_site
1518NAG "Create component" 1999-07-08 RCSB
1519NAG "Modify descriptor" 2011-06-04 RCSB
1520NAG "Modify leaving atom flag" 2011-07-01 RCSB
1521NAG "Modify leaving atom flag" 2012-11-26 RCSB
1522NAG "Other modification" 2019-08-12 RCSB
1523NAG "Other modification" 2019-12-19 RCSB
1524#
1525
1526
1527data_FRU
1528#
1529_chem_comp.id FRU
1530_chem_comp.name FRUCTOSE
1531_chem_comp.type "D-saccharide, beta linking"
1532_chem_comp.pdbx_type ATOMS
1533_chem_comp.formula "C6 H12 O6"
1534_chem_comp.mon_nstd_parent_comp_id ?
1535_chem_comp.pdbx_synonyms ?
1536_chem_comp.pdbx_formal_charge 0
1537_chem_comp.pdbx_initial_date 1999-07-08
1538_chem_comp.pdbx_modified_date 2019-12-09
1539_chem_comp.pdbx_ambiguous_flag N
1540_chem_comp.pdbx_release_status REL
1541_chem_comp.pdbx_replaced_by ?
1542_chem_comp.pdbx_replaces ?
1543_chem_comp.formula_weight 180.156
1544_chem_comp.one_letter_code ?
1545_chem_comp.three_letter_code FRU
1546_chem_comp.pdbx_model_coordinates_details ?
1547_chem_comp.pdbx_model_coordinates_missing_flag N
1548_chem_comp.pdbx_ideal_coordinates_details ?
1549_chem_comp.pdbx_ideal_coordinates_missing_flag N
1550_chem_comp.pdbx_model_coordinates_db_code 1AF6
1551_chem_comp.pdbx_subcomponent_list ?
1552_chem_comp.pdbx_processing_site EBI
1553#
1554loop_
1555_chem_comp_atom.comp_id
1556_chem_comp_atom.atom_id
1557_chem_comp_atom.alt_atom_id
1558_chem_comp_atom.type_symbol
1559_chem_comp_atom.charge
1560_chem_comp_atom.pdbx_align
1561_chem_comp_atom.pdbx_aromatic_flag
1562_chem_comp_atom.pdbx_leaving_atom_flag
1563_chem_comp_atom.pdbx_stereo_config
1564_chem_comp_atom.model_Cartn_x
1565_chem_comp_atom.model_Cartn_y
1566_chem_comp_atom.model_Cartn_z
1567_chem_comp_atom.pdbx_model_Cartn_x_ideal
1568_chem_comp_atom.pdbx_model_Cartn_y_ideal
1569_chem_comp_atom.pdbx_model_Cartn_z_ideal
1570_chem_comp_atom.pdbx_component_atom_id
1571_chem_comp_atom.pdbx_component_comp_id
1572_chem_comp_atom.pdbx_ordinal
1573FRU C1 C1 C 0 1 N N N -6.763 20.037 85.842 0.791 1.055 -1.776 C1 FRU 1
1574FRU C2 C2 C 0 1 N N R -7.004 18.781 84.967 0.144 -0.149 -1.090 C2 FRU 2
1575FRU C3 C3 C 0 1 N N S -7.244 17.468 85.783 -1.304 0.188 -0.689 C3 FRU 3
1576FRU C4 C4 C 0 1 N N S -6.885 16.423 84.693 -1.307 0.081 0.857 C4 FRU 4
1577FRU C5 C5 C 0 1 N N R -5.586 17.071 84.173 0.198 0.230 1.193 C5 FRU 5
1578FRU C6 C6 C 0 1 N N N -5.172 16.631 82.793 0.518 -0.427 2.536 C6 FRU 6
1579FRU O1 O1 O 0 1 N N N -5.779 19.828 86.850 2.138 0.735 -2.130 O1 FRU 7
1580FRU O2 O2 O 0 1 N Y N -8.144 19.005 84.091 0.154 -1.273 -1.972 O2 FRU 8
1581FRU O3 O3 O 0 1 N N N -8.614 17.357 86.194 -2.215 -0.752 -1.261 O3 FRU 9
1582FRU O4 O4 O 0 1 N N N -6.688 15.124 85.236 -2.072 1.137 1.440 O4 FRU 10
1583FRU O5 O5 O 0 1 N N N -5.832 18.505 84.123 0.858 -0.467 0.115 O5 FRU 11
1584FRU O6 O6 O 0 1 N N N -3.807 16.950 82.588 1.919 -0.319 2.798 O6 FRU 12
1585FRU H11 1H1 H 0 1 N N N -6.506 20.919 85.211 0.229 1.307 -2.675 H11 FRU 13
1586FRU H12 2H1 H 0 1 N N N -7.717 20.403 86.286 0.787 1.906 -1.095 H12 FRU 14
1587FRU H3 H3 H 0 1 N N N -6.666 17.378 86.732 -1.560 1.202 -0.998 H3 FRU 15
1588FRU H4 H4 H 0 1 N N N -7.663 16.236 83.917 -1.680 -0.890 1.179 H4 FRU 16
1589FRU H5 H5 H 0 1 N N N -4.761 16.765 84.859 0.487 1.281 1.203 H5 FRU 17
1590FRU H61 1H6 H 0 1 N N N -5.385 15.551 82.612 0.235 -1.479 2.503 H61 FRU 18
1591FRU H62 2H6 H 0 1 N N N -5.828 17.057 81.999 -0.037 0.074 3.328 H62 FRU 19
1592FRU HO1 HO1 H 0 1 N Y N -5.631 20.598 87.386 2.508 1.518 -2.558 HO1 FRU 20
1593FRU HO2 HO2 H 0 1 N Y N -8.291 18.235 83.554 1.080 -1.452 -2.186 HO2 FRU 21
1594FRU HO3 HO3 H 0 1 N Y N -8.759 16.559 86.689 -3.101 -0.491 -0.977 HO3 FRU 22
1595FRU HO4 HO4 H 0 1 N Y N -6.468 14.484 84.568 -2.034 1.013 2.399 HO4 FRU 23
1596FRU HO6 HO6 H 0 1 N Y N -3.545 16.672 81.717 2.078 -0.745 3.651 HO6 FRU 24
1597#
1598loop_
1599_chem_comp_bond.comp_id
1600_chem_comp_bond.atom_id_1
1601_chem_comp_bond.atom_id_2
1602_chem_comp_bond.value_order
1603_chem_comp_bond.pdbx_aromatic_flag
1604_chem_comp_bond.pdbx_stereo_config
1605_chem_comp_bond.pdbx_ordinal
1606FRU C1 C2 SING N N 1
1607FRU C1 O1 SING N N 2
1608FRU C1 H11 SING N N 3
1609FRU C1 H12 SING N N 4
1610FRU C2 C3 SING N N 5
1611FRU C2 O2 SING N N 6
1612FRU C2 O5 SING N N 7
1613FRU C3 C4 SING N N 8
1614FRU C3 O3 SING N N 9
1615FRU C3 H3 SING N N 10
1616FRU C4 C5 SING N N 11
1617FRU C4 O4 SING N N 12
1618FRU C4 H4 SING N N 13
1619FRU C5 C6 SING N N 14
1620FRU C5 O5 SING N N 15
1621FRU C5 H5 SING N N 16
1622FRU C6 O6 SING N N 17
1623FRU C6 H61 SING N N 18
1624FRU C6 H62 SING N N 19
1625FRU O1 HO1 SING N N 20
1626FRU O2 HO2 SING N N 21
1627FRU O3 HO3 SING N N 22
1628FRU O4 HO4 SING N N 23
1629FRU O6 HO6 SING N N 24
1630#
1631loop_
1632_pdbx_chem_comp_descriptor.comp_id
1633_pdbx_chem_comp_descriptor.type
1634_pdbx_chem_comp_descriptor.program
1635_pdbx_chem_comp_descriptor.program_version
1636_pdbx_chem_comp_descriptor.descriptor
1637FRU SMILES ACDLabs 10.04 "OC1C(O)C(OC1(O)CO)CO"
1638FRU SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O"
1639FRU SMILES CACTVS 3.341 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O"
1640FRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O"
1641FRU SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)(CO)O)O)O)O"
1642FRU InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1"
1643FRU InChIKey InChI 1.03 RFSUNEUAIZKAJO-ARQDHWQXSA-N
1644#
1645loop_
1646_pdbx_chem_comp_identifier.comp_id
1647_pdbx_chem_comp_identifier.type
1648_pdbx_chem_comp_identifier.program
1649_pdbx_chem_comp_identifier.program_version
1650_pdbx_chem_comp_identifier.identifier
1651FRU "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-fructofuranose
1652FRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol"
1653FRU "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFrufb
1654FRU "COMMON NAME" GMML 1.0 b-D-fructofuranose
1655FRU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Fruf
1656FRU "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fru
1657#
1658loop_
1659_pdbx_chem_comp_feature.comp_id
1660_pdbx_chem_comp_feature.source
1661_pdbx_chem_comp_feature.type
1662_pdbx_chem_comp_feature.value
1663FRU PDB "CARBOHYDRATE ISOMER" D
1664FRU PDB "CARBOHYDRATE RING" furanose
1665FRU PDB "CARBOHYDRATE ANOMER" beta
1666#
1667loop_
1668_pdbx_chem_comp_audit.comp_id
1669_pdbx_chem_comp_audit.action_type
1670_pdbx_chem_comp_audit.date
1671_pdbx_chem_comp_audit.processing_site
1672FRU "Create component" 1999-07-08 EBI
1673FRU "Modify descriptor" 2011-06-04 RCSB
1674FRU "Other modification" 2019-08-12 RCSB
1675FRU "Other modification" 2019-12-19 RCSB
1676#
1677
1678
1679data_CGU
1680#
1681_chem_comp.id CGU
1682_chem_comp.name "GAMMA-CARBOXY-GLUTAMIC ACID"
1683_chem_comp.type "L-PEPTIDE LINKING"
1684_chem_comp.pdbx_type ATOMP
1685_chem_comp.formula "C6 H9 N O6"
1686_chem_comp.mon_nstd_parent_comp_id GLU
1687_chem_comp.pdbx_synonyms ?
1688_chem_comp.pdbx_formal_charge 0
1689_chem_comp.pdbx_initial_date 1999-07-08
1690_chem_comp.pdbx_modified_date 2014-01-09
1691_chem_comp.pdbx_ambiguous_flag N
1692_chem_comp.pdbx_release_status REL
1693_chem_comp.pdbx_replaced_by ?
1694_chem_comp.pdbx_replaces ?
1695_chem_comp.formula_weight 191.139
1696_chem_comp.one_letter_code E
1697_chem_comp.three_letter_code CGU
1698_chem_comp.pdbx_model_coordinates_details ?
1699_chem_comp.pdbx_model_coordinates_missing_flag N
1700_chem_comp.pdbx_ideal_coordinates_details ?
1701_chem_comp.pdbx_ideal_coordinates_missing_flag N
1702_chem_comp.pdbx_model_coordinates_db_code ?
1703_chem_comp.pdbx_subcomponent_list ?
1704_chem_comp.pdbx_processing_site EBI
1705#
1706loop_
1707_chem_comp_atom.comp_id
1708_chem_comp_atom.atom_id
1709_chem_comp_atom.alt_atom_id
1710_chem_comp_atom.type_symbol
1711_chem_comp_atom.charge
1712_chem_comp_atom.pdbx_align
1713_chem_comp_atom.pdbx_aromatic_flag
1714_chem_comp_atom.pdbx_leaving_atom_flag
1715_chem_comp_atom.pdbx_stereo_config
1716_chem_comp_atom.model_Cartn_x
1717_chem_comp_atom.model_Cartn_y
1718_chem_comp_atom.model_Cartn_z
1719_chem_comp_atom.pdbx_model_Cartn_x_ideal
1720_chem_comp_atom.pdbx_model_Cartn_y_ideal
1721_chem_comp_atom.pdbx_model_Cartn_z_ideal
1722_chem_comp_atom.pdbx_component_atom_id
1723_chem_comp_atom.pdbx_component_comp_id
1724_chem_comp_atom.pdbx_ordinal
1725CGU N N N 0 1 N N N 84.153 39.598 35.110 -0.340 1.828 1.451 N CGU 1
1726CGU CA CA C 0 1 N N S 84.103 40.544 36.215 -0.320 0.360 1.436 CA CGU 2
1727CGU C C C 0 1 N N N 85.312 41.493 36.033 0.145 -0.150 2.775 C CGU 3
1728CGU O O O 0 1 N N N 85.129 42.700 35.847 0.913 0.506 3.437 O CGU 4
1729CGU OXT OXT O 0 1 N Y N 86.524 40.944 35.948 -0.292 -1.334 3.231 OXT CGU 5
1730CGU CB CB C 0 1 N N N 84.084 39.812 37.571 0.634 -0.125 0.344 CB CGU 6
1731CGU CG CG C 0 1 N N N 82.904 39.995 38.557 0.161 0.392 -1.015 CG CGU 7
1732CGU CD1 CD1 C 0 1 N N N 82.437 38.657 39.146 1.102 -0.085 -2.090 CD1 CGU 8
1733CGU CD2 CD2 C 0 1 N N N 81.785 40.785 37.909 -1.226 -0.125 -1.294 CD2 CGU 9
1734CGU OE11 OE1 O 0 0 N N N 81.395 38.662 39.841 2.053 -0.771 -1.799 OE11 CGU 10
1735CGU OE12 OE2 O 0 0 N N N 83.104 37.615 38.942 0.883 0.249 -3.371 OE12 CGU 11
1736CGU OE21 OE3 O 0 0 N N N 80.951 40.183 37.202 -1.779 -0.836 -0.489 OE21 CGU 12
1737CGU OE22 OE4 O 0 0 N N N 81.749 42.011 38.135 -1.847 0.202 -2.438 OE22 CGU 13
1738CGU H 1HN H 0 1 N N N 83.356 38.972 35.229 0.603 2.129 1.641 H CGU 14
1739CGU HN2 2HN H 0 1 N Y N 85.044 39.107 35.037 -0.556 2.125 0.511 HN2 CGU 15
1740CGU HA HA H 0 1 N N N 83.162 41.143 36.211 -1.324 -0.014 1.233 HA CGU 16
1741CGU HXT HXT H 0 1 N Y N 87.266 41.526 35.836 0.006 -1.661 4.091 HXT CGU 17
1742CGU HB2 1HB H 0 1 N N N 84.208 38.720 37.378 1.637 0.249 0.546 HB2 CGU 18
1743CGU HB3 2HB H 0 1 N N N 85.028 40.057 38.110 0.649 -1.215 0.332 HB3 CGU 19
1744CGU HG HG H 0 1 N N N 83.262 40.593 39.426 0.146 1.482 -1.003 HG CGU 20
1745CGU HE12 HE2 H 0 0 N N N 82.814 36.786 39.306 1.486 -0.057 -4.061 HE12 CGU 21
1746CGU HE22 HE4 H 0 0 N N N 81.047 42.506 37.728 -2.737 -0.129 -2.618 HE22 CGU 22
1747#
1748loop_
1749_chem_comp_bond.comp_id
1750_chem_comp_bond.atom_id_1
1751_chem_comp_bond.atom_id_2
1752_chem_comp_bond.value_order
1753_chem_comp_bond.pdbx_aromatic_flag
1754_chem_comp_bond.pdbx_stereo_config
1755_chem_comp_bond.pdbx_ordinal
1756CGU N CA SING N N 1
1757CGU N H SING N N 2
1758CGU N HN2 SING N N 3
1759CGU CA C SING N N 4
1760CGU CA CB SING N N 5
1761CGU CA HA SING N N 6
1762CGU C O DOUB N N 7
1763CGU C OXT SING N N 8
1764CGU OXT HXT SING N N 9
1765CGU CB CG SING N N 10
1766CGU CB HB2 SING N N 11
1767CGU CB HB3 SING N N 12
1768CGU CG CD1 SING N N 13
1769CGU CG CD2 SING N N 14
1770CGU CG HG SING N N 15
1771CGU CD1 OE11 DOUB N N 16
1772CGU CD1 OE12 SING N N 17
1773CGU CD2 OE21 DOUB N N 18
1774CGU CD2 OE22 SING N N 19
1775CGU OE12 HE12 SING N N 20
1776CGU OE22 HE22 SING N N 21
1777#
1778loop_
1779_pdbx_chem_comp_descriptor.comp_id
1780_pdbx_chem_comp_descriptor.type
1781_pdbx_chem_comp_descriptor.program
1782_pdbx_chem_comp_descriptor.program_version
1783_pdbx_chem_comp_descriptor.descriptor
1784CGU SMILES ACDLabs 10.04 "O=C(O)C(C(=O)O)CC(N)C(=O)O"
1785CGU SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O"
1786CGU SMILES CACTVS 3.341 "N[CH](CC(C(O)=O)C(O)=O)C(O)=O"
1787CGU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N"
1788CGU SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)C(=O)O)C(C(=O)O)N"
1789CGU InChI InChI 1.03 "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1"
1790CGU InChIKey InChI 1.03 UHBYWPGGCSDKFX-VKHMYHEASA-N
1791#
1792loop_
1793_pdbx_chem_comp_identifier.comp_id
1794_pdbx_chem_comp_identifier.type
1795_pdbx_chem_comp_identifier.program
1796_pdbx_chem_comp_identifier.program_version
1797_pdbx_chem_comp_identifier.identifier
1798CGU "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-aminopropane-1,1,3-tricarboxylic acid"
1799CGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-aminopropane-1,1,3-tricarboxylic acid"
1800#
1801loop_
1802_pdbx_chem_comp_audit.comp_id
1803_pdbx_chem_comp_audit.action_type
1804_pdbx_chem_comp_audit.date
1805_pdbx_chem_comp_audit.processing_site
1806CGU "Create component" 1999-07-08 EBI
1807CGU "Modify descriptor" 2011-06-04 RCSB
1808CGU "Modify leaving atom flag" 2014-01-09 RCSB
1809#
1810
1811
1812data_ALA_LEO2
1813#
1814_chem_comp.id ALA_LEO2
1815_chem_comp.name "L-ALALINE C-TERMINAL DEPROTONATED FRAGMENT"
1816_chem_comp.type "L-PEPTIDE LINKING"
1817_chem_comp.pdbx_type ATOMP
1818_chem_comp.formula "C3 H5 N O2"
1819_chem_comp.mon_nstd_parent_comp_id ALA
1820_chem_comp.pdbx_synonyms ?
1821_chem_comp.pdbx_formal_charge -2
1822_chem_comp.pdbx_initial_date 2006-12-20
1823_chem_comp.pdbx_modified_date 2008-04-15
1824_chem_comp.pdbx_ambiguous_flag N
1825_chem_comp.pdbx_release_status REL
1826_chem_comp.pdbx_replaced_by ?
1827_chem_comp.pdbx_replaces ?
1828_chem_comp.formula_weight 87.077
1829_chem_comp.one_letter_code A
1830_chem_comp.three_letter_code ALA
1831_chem_comp.pdbx_model_coordinates_details ?
1832_chem_comp.pdbx_model_coordinates_missing_flag N
1833_chem_comp.pdbx_ideal_coordinates_details Corina
1834_chem_comp.pdbx_ideal_coordinates_missing_flag N
1835_chem_comp.pdbx_model_coordinates_db_code ?
1836_chem_comp.pdbx_processing_site ?
1837#
1838loop_
1839_chem_comp_atom.comp_id
1840_chem_comp_atom.atom_id
1841_chem_comp_atom.alt_atom_id
1842_chem_comp_atom.type_symbol
1843_chem_comp_atom.charge
1844_chem_comp_atom.pdbx_align
1845_chem_comp_atom.pdbx_aromatic_flag
1846_chem_comp_atom.pdbx_leaving_atom_flag
1847_chem_comp_atom.pdbx_stereo_config
1848_chem_comp_atom.model_Cartn_x
1849_chem_comp_atom.model_Cartn_y
1850_chem_comp_atom.model_Cartn_z
1851_chem_comp_atom.pdbx_model_Cartn_x_ideal
1852_chem_comp_atom.pdbx_model_Cartn_y_ideal
1853_chem_comp_atom.pdbx_model_Cartn_z_ideal
1854_chem_comp_atom.pdbx_ordinal
1855ALA_LEO2 N N N -1 1 N N N 2.281 26.213 12.804 1.396 1.170 -0.129 1
1856ALA_LEO2 CA CA C 0 1 N N S 1.169 26.942 13.411 0.711 -0.098 -0.413 2
1857ALA_LEO2 C C C 0 1 N N N 1.539 28.344 13.874 -0.749 0.032 -0.065 3
1858ALA_LEO2 O O O 0 1 N N N 2.709 28.647 14.114 -1.180 1.082 0.379 4
1859ALA_LEO2 CB CB C 0 1 N N N 0.601 26.143 14.574 1.338 -1.215 0.423 5
1860ALA_LEO2 OXT OXT O -1 1 N Y N 0.523 29.194 13.997 -1.501 -0.915 -0.227 6
1861ALA_LEO2 H H H 0 1 N N N 2.083 26.047 11.838 2.378 1.109 -0.355 7
1862ALA_LEO2 HA HA H 0 1 N N N 0.410 27.066 12.624 0.812 -0.336 -1.472 8
1863ALA_LEO2 HB1 1HB H 0 1 N N N 0.464 25.095 14.268 0.830 -2.155 0.213 9
1864ALA_LEO2 HB2 2HB H 0 1 N N N 1.297 26.188 15.424 2.395 -1.308 0.171 10
1865ALA_LEO2 HB3 3HB H 0 1 N N N -0.369 26.568 14.871 1.237 -0.976 1.482 11
1866#
1867loop_
1868_chem_comp_bond.comp_id
1869_chem_comp_bond.atom_id_1
1870_chem_comp_bond.atom_id_2
1871_chem_comp_bond.value_order
1872_chem_comp_bond.pdbx_aromatic_flag
1873_chem_comp_bond.pdbx_stereo_config
1874_chem_comp_bond.pdbx_ordinal
1875ALA_LEO2 N CA SING N N 1
1876ALA_LEO2 N H SING N N 2
1877ALA_LEO2 CA C SING N N 3
1878ALA_LEO2 CA CB SING N N 4
1879ALA_LEO2 CA HA SING N N 5
1880ALA_LEO2 C O DOUB N N 6
1881ALA_LEO2 C OXT SING N N 7
1882ALA_LEO2 CB HB1 SING N N 8
1883ALA_LEO2 CB HB2 SING N N 9
1884ALA_LEO2 CB HB3 SING N N 10
1885#
1886loop_
1887_pdbx_chem_comp_descriptor.comp_id
1888_pdbx_chem_comp_descriptor.type
1889_pdbx_chem_comp_descriptor.program
1890_pdbx_chem_comp_descriptor.program_version
1891_pdbx_chem_comp_descriptor.descriptor
1892ALA_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])C
1893ALA_LEO2 InChI InChI 1.01 InChI=1/C3H6NO2/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/q-1/p-1/t2-/m0/s1
1894ALA_LEO2 SMILES_CANONICAL CACTVS 3.341 C[C@H]([NH-])C([O-])=O
1895ALA_LEO2 SMILES CACTVS 3.341 C[CH]([NH-])C([O-])=O
1896ALA_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)[O-])[NH-]
1897ALA_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 CC(C(=O)[O-])[NH-]
1898#
1899loop_
1900_pdbx_chem_comp_identifier.comp_id
1901_pdbx_chem_comp_identifier.type
1902_pdbx_chem_comp_identifier.program
1903_pdbx_chem_comp_identifier.program_version
1904_pdbx_chem_comp_identifier.identifier
1905ALA_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidylpropanoate
1906ALA_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidylpropanoate
1907#
1908
1909
1910data_LFR
1911#
1912_chem_comp.id LFR
1913_chem_comp.name BETA-L-FRUCTO-FURANOSE
1914_chem_comp.type "L-saccharide, beta linking"
1915_chem_comp.pdbx_type ATOMS
1916_chem_comp.formula "C6 H12 O6"
1917_chem_comp.mon_nstd_parent_comp_id ?
1918_chem_comp.pdbx_synonyms ?
1919_chem_comp.pdbx_formal_charge 0
1920_chem_comp.pdbx_initial_date 2006-03-09
1921_chem_comp.pdbx_modified_date 2019-12-09
1922_chem_comp.pdbx_ambiguous_flag N
1923_chem_comp.pdbx_release_status REL
1924_chem_comp.pdbx_replaced_by ?
1925_chem_comp.pdbx_replaces ?
1926_chem_comp.formula_weight 180.156
1927_chem_comp.one_letter_code ?
1928_chem_comp.three_letter_code LFR
1929_chem_comp.pdbx_model_coordinates_details ?
1930_chem_comp.pdbx_model_coordinates_missing_flag N
1931_chem_comp.pdbx_ideal_coordinates_details ?
1932_chem_comp.pdbx_ideal_coordinates_missing_flag N
1933_chem_comp.pdbx_model_coordinates_db_code 2CGJ
1934_chem_comp.pdbx_subcomponent_list ?
1935_chem_comp.pdbx_processing_site EBI
1936#
1937loop_
1938_chem_comp_atom.comp_id
1939_chem_comp_atom.atom_id
1940_chem_comp_atom.alt_atom_id
1941_chem_comp_atom.type_symbol
1942_chem_comp_atom.charge
1943_chem_comp_atom.pdbx_align
1944_chem_comp_atom.pdbx_aromatic_flag
1945_chem_comp_atom.pdbx_leaving_atom_flag
1946_chem_comp_atom.pdbx_stereo_config
1947_chem_comp_atom.model_Cartn_x
1948_chem_comp_atom.model_Cartn_y
1949_chem_comp_atom.model_Cartn_z
1950_chem_comp_atom.pdbx_model_Cartn_x_ideal
1951_chem_comp_atom.pdbx_model_Cartn_y_ideal
1952_chem_comp_atom.pdbx_model_Cartn_z_ideal
1953_chem_comp_atom.pdbx_component_atom_id
1954_chem_comp_atom.pdbx_component_comp_id
1955_chem_comp_atom.pdbx_ordinal
1956LFR C1 C1 C 0 1 N N N 63.465 70.828 19.748 -2.095 0.648 -0.892 C1 LFR 1
1957LFR C2 C2 C 0 1 N N S 63.342 71.327 21.190 -1.063 0.134 0.113 C2 LFR 2
1958LFR C3 C3 C 0 1 N N R 61.879 71.382 21.651 -0.603 -1.285 -0.285 C3 LFR 3
1959LFR C4 C4 C 0 1 N N R 62.092 71.402 23.157 0.918 -1.242 0.033 C4 LFR 4
1960LFR C5 C5 C 0 1 N N S 63.104 70.255 23.265 1.247 0.233 -0.309 C5 LFR 5
1961LFR C6 C6 C 0 1 N N N 63.958 70.235 24.558 2.482 0.695 0.465 C6 LFR 6
1962LFR O1 O1 O 0 1 N N N 64.826 70.500 19.453 -2.507 1.965 -0.520 O1 LFR 7
1963LFR O2 O2 O 0 1 N Y N 63.946 72.608 21.306 -1.633 0.109 1.423 O2 LFR 8
1964LFR O3 O3 O 0 1 N N N 61.253 72.583 21.192 -1.265 -2.274 0.506 O3 LFR 9
1965LFR O4 O4 O 0 1 N N N 60.894 71.073 23.851 1.645 -2.143 -0.805 O4 LFR 10
1966LFR O5 O5 O 0 1 N N N 63.994 70.438 22.113 0.092 0.982 0.102 O5 LFR 11
1967LFR O6 O6 O 0 1 N N N 64.548 71.517 24.797 2.819 2.028 0.075 O6 LFR 12
1968LFR H1C1 1H1C H 0 0 N N N 63.045 71.558 19.017 -1.651 0.675 -1.887 H1C1 LFR 13
1969LFR H1C2 2H1C H 0 0 N N N 62.777 69.975 19.542 -2.959 -0.015 -0.898 H1C2 LFR 14
1970LFR H3 H3 H 0 1 N N N 61.314 70.476 21.329 -0.771 -1.464 -1.347 H3 LFR 15
1971LFR H4 H4 H 0 1 N N N 62.522 72.371 23.504 1.106 -1.451 1.086 H4 LFR 16
1972LFR H5 H5 H 0 1 N N N 62.568 69.282 23.164 1.409 0.346 -1.381 H5 LFR 17
1973LFR H6C1 1H6C H 0 0 N N N 64.725 69.426 24.534 3.318 0.030 0.247 H6C1 LFR 18
1974LFR H6C2 2H6C H 0 0 N N N 63.369 69.882 25.436 2.271 0.673 1.534 H6C2 LFR 19
1975LFR H1 H1 H 0 1 N Y N 64.902 70.190 18.558 -3.156 2.251 -1.178 H1 LFR 20
1976LFR H2 H2 H 0 1 N Y N 63.870 72.918 22.201 -1.898 1.016 1.630 H2 LFR 21
1977LFR HA HA H 0 1 N Y N 60.347 72.617 21.477 -0.936 -3.134 0.210 HA LFR 22
1978LFR HB HB H 0 1 N Y N 61.027 71.086 24.792 2.576 -2.066 -0.557 HB LFR 23
1979LFR H6 H6 H 0 1 N Y N 65.072 71.505 25.590 3.601 2.280 0.585 H6 LFR 24
1980#
1981loop_
1982_chem_comp_bond.comp_id
1983_chem_comp_bond.atom_id_1
1984_chem_comp_bond.atom_id_2
1985_chem_comp_bond.value_order
1986_chem_comp_bond.pdbx_aromatic_flag
1987_chem_comp_bond.pdbx_stereo_config
1988_chem_comp_bond.pdbx_ordinal
1989LFR C1 C2 SING N N 1
1990LFR C1 O1 SING N N 2
1991LFR C1 H1C1 SING N N 3
1992LFR C1 H1C2 SING N N 4
1993LFR C2 C3 SING N N 5
1994LFR C2 O2 SING N N 6
1995LFR C2 O5 SING N N 7
1996LFR C3 C4 SING N N 8
1997LFR C3 O3 SING N N 9
1998LFR C3 H3 SING N N 10
1999LFR C4 C5 SING N N 11
2000LFR C4 O4 SING N N 12
2001LFR C4 H4 SING N N 13
2002LFR C5 C6 SING N N 14
2003LFR C5 O5 SING N N 15
2004LFR C5 H5 SING N N 16
2005LFR C6 O6 SING N N 17
2006LFR C6 H6C1 SING N N 18
2007LFR C6 H6C2 SING N N 19
2008LFR O1 H1 SING N N 20
2009LFR O2 H2 SING N N 21
2010LFR O3 HA SING N N 22
2011LFR O4 HB SING N N 23
2012LFR O6 H6 SING N N 24
2013#
2014loop_
2015_pdbx_chem_comp_descriptor.comp_id
2016_pdbx_chem_comp_descriptor.type
2017_pdbx_chem_comp_descriptor.program
2018_pdbx_chem_comp_descriptor.program_version
2019_pdbx_chem_comp_descriptor.descriptor
2020LFR SMILES ACDLabs 10.04 "OC1C(O)C(OC1(O)CO)CO"
2021LFR SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O"
2022LFR SMILES CACTVS 3.341 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O"
2023LFR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O"
2024LFR SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)(CO)O)O)O)O"
2025LFR InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1"
2026LFR InChIKey InChI 1.03 RFSUNEUAIZKAJO-AZGQCCRYSA-N
2027#
2028loop_
2029_pdbx_chem_comp_identifier.comp_id
2030_pdbx_chem_comp_identifier.type
2031_pdbx_chem_comp_identifier.program
2032_pdbx_chem_comp_identifier.program_version
2033_pdbx_chem_comp_identifier.identifier
2034LFR "SYSTEMATIC NAME" ACDLabs 10.04 beta-L-fructofuranose
2035LFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol"
2036LFR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFrufb
2037LFR "COMMON NAME" GMML 1.0 b-L-fructofuranose
2038LFR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Fruf
2039LFR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fru
2040#
2041loop_
2042_pdbx_chem_comp_feature.comp_id
2043_pdbx_chem_comp_feature.source
2044_pdbx_chem_comp_feature.type
2045_pdbx_chem_comp_feature.value
2046LFR PDB "CARBOHYDRATE ISOMER" L
2047LFR PDB "CARBOHYDRATE RING" furanose
2048LFR PDB "CARBOHYDRATE ANOMER" beta
2049#
2050loop_
2051_pdbx_chem_comp_audit.comp_id
2052_pdbx_chem_comp_audit.action_type
2053_pdbx_chem_comp_audit.date
2054_pdbx_chem_comp_audit.processing_site
2055LFR "Create component" 2006-03-09 EBI
2056LFR "Modify descriptor" 2011-06-04 RCSB
2057LFR "Other modification" 2019-08-12 RCSB
2058LFR "Other modification" 2019-12-19 RCSB
2059#
2060
2061
2062data_ASP_LL
2063#
2064_chem_comp.id ASP_LL
2065_chem_comp.name "L-ASPARTIC ACID - LINKING EMBEDDED FRAGMENT"
2066_chem_comp.type "L-PEPTIDE LINKING"
2067_chem_comp.pdbx_type ATOMP
2068_chem_comp.formula "C4 H5 N O3"
2069_chem_comp.mon_nstd_parent_comp_id ASP
2070_chem_comp.pdbx_synonyms ?
2071_chem_comp.pdbx_formal_charge -2
2072_chem_comp.pdbx_initial_date 2006-12-20
2073_chem_comp.pdbx_modified_date 2008-04-15
2074_chem_comp.pdbx_ambiguous_flag N
2075_chem_comp.pdbx_release_status REL
2076_chem_comp.pdbx_replaced_by ?
2077_chem_comp.pdbx_replaces ?
2078_chem_comp.formula_weight 115.087
2079_chem_comp.one_letter_code D
2080_chem_comp.three_letter_code ASP
2081_chem_comp.pdbx_model_coordinates_details ?
2082_chem_comp.pdbx_model_coordinates_missing_flag N
2083_chem_comp.pdbx_ideal_coordinates_details Corina
2084_chem_comp.pdbx_ideal_coordinates_missing_flag N
2085_chem_comp.pdbx_model_coordinates_db_code ?
2086_chem_comp.pdbx_processing_site ?
2087#
2088loop_
2089_chem_comp_atom.comp_id
2090_chem_comp_atom.atom_id
2091_chem_comp_atom.alt_atom_id
2092_chem_comp_atom.type_symbol
2093_chem_comp_atom.charge
2094_chem_comp_atom.pdbx_align
2095_chem_comp_atom.pdbx_aromatic_flag
2096_chem_comp_atom.pdbx_leaving_atom_flag
2097_chem_comp_atom.pdbx_stereo_config
2098_chem_comp_atom.model_Cartn_x
2099_chem_comp_atom.model_Cartn_y
2100_chem_comp_atom.model_Cartn_z
2101_chem_comp_atom.pdbx_model_Cartn_x_ideal
2102_chem_comp_atom.pdbx_model_Cartn_y_ideal
2103_chem_comp_atom.pdbx_model_Cartn_z_ideal
2104_chem_comp_atom.pdbx_ordinal
2105ASP_LL N N N -1 1 N N N 33.487 17.736 39.094 0.853 1.259 -0.673 1
2106ASP_LL CA CA C 0 1 N N S 34.909 17.506 38.709 0.826 0.064 0.182 2
2107ASP_LL C C C -1 1 N N N 34.993 16.527 37.537 2.106 -0.710 0.004 3
2108ASP_LL O O O 0 1 N N N 36.106 16.031 37.261 3.166 -0.191 0.262 4
2109ASP_LL CB CB C 0 1 N N N 35.682 16.954 39.915 -0.361 -0.817 -0.212 5
2110ASP_LL CG CG C 0 1 N N N 35.231 15.544 40.306 -1.647 -0.088 0.081 6
2111ASP_LL OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 -1.617 1.023 0.555 7
2112ASP_LL OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 -2.826 -0.672 -0.186 8
2113ASP_LL H H H 0 1 N N N 33.415 17.787 40.090 0.946 1.006 -1.646 9
2114ASP_LL HA HA H 0 1 N N N 35.356 18.461 38.395 0.725 0.366 1.224 10
2115ASP_LL HB2 1HB H 0 1 N N N 36.751 16.919 39.657 -0.307 -1.045 -1.276 11
2116ASP_LL HB3 2HB H 0 1 N N N 35.488 17.618 40.770 -0.331 -1.744 0.361 12
2117ASP_LL HD2 HD2 H 0 1 N N N 34.155 14.130 39.974 -3.624 -0.165 0.019 13
2118#
2119loop_
2120_chem_comp_bond.comp_id
2121_chem_comp_bond.atom_id_1
2122_chem_comp_bond.atom_id_2
2123_chem_comp_bond.value_order
2124_chem_comp_bond.pdbx_aromatic_flag
2125_chem_comp_bond.pdbx_stereo_config
2126_chem_comp_bond.pdbx_ordinal
2127ASP_LL N CA SING N N 1
2128ASP_LL N H SING N N 2
2129ASP_LL CA C SING N N 3
2130ASP_LL CA CB SING N N 4
2131ASP_LL CA HA SING N N 5
2132ASP_LL C O DOUB N N 6
2133ASP_LL CB CG SING N N 7
2134ASP_LL CB HB2 SING N N 8
2135ASP_LL CB HB3 SING N N 9
2136ASP_LL CG OD1 DOUB N N 10
2137ASP_LL CG OD2 SING N N 11
2138ASP_LL OD2 HD2 SING N N 12
2139#
2140loop_
2141_pdbx_chem_comp_descriptor.comp_id
2142_pdbx_chem_comp_descriptor.type
2143_pdbx_chem_comp_descriptor.program
2144_pdbx_chem_comp_descriptor.program_version
2145_pdbx_chem_comp_descriptor.descriptor
2146ASP_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CC(=O)O
2147ASP_LL InChI InChI 1.01 InChI=1/C4H5NO3/c5-3(2-6)1-4(7)8/h3,5H,1H2,(H,7,8)/q-2/t3-/m0/s1
2148ASP_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CC(O)=O)[C-]=O
2149ASP_LL SMILES CACTVS 3.341 [NH-][CH](CC(O)=O)[C-]=O
2150ASP_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH-])C(=O)O
2151ASP_LL SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH-])C(=O)O
2152#
2153loop_
2154_pdbx_chem_comp_identifier.comp_id
2155_pdbx_chem_comp_identifier.type
2156_pdbx_chem_comp_identifier.program
2157_pdbx_chem_comp_identifier.program_version
2158_pdbx_chem_comp_identifier.identifier
2159ASP_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(carboxymethyl)-2-oxoethan-2-idyl]azanide
2160ASP_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-hydroxy-1,4-dioxo-butan-2-yl]azanide
2161#
2162
2163
2164data_EU3
2165#
2166_chem_comp.id EU3
2167_chem_comp.name "EUROPIUM (III) ION"
2168_chem_comp.type NON-POLYMER
2169_chem_comp.pdbx_type HETAI
2170_chem_comp.formula Eu
2171_chem_comp.mon_nstd_parent_comp_id ?
2172_chem_comp.pdbx_synonyms ?
2173_chem_comp.pdbx_formal_charge 3
2174_chem_comp.pdbx_initial_date 2000-10-02
2175_chem_comp.pdbx_modified_date 2011-06-04
2176_chem_comp.pdbx_ambiguous_flag N
2177_chem_comp.pdbx_release_status REL
2178_chem_comp.pdbx_replaced_by ?
2179_chem_comp.pdbx_replaces ?
2180_chem_comp.formula_weight 151.964
2181_chem_comp.one_letter_code ?
2182_chem_comp.three_letter_code EU3
2183_chem_comp.pdbx_model_coordinates_details ?
2184_chem_comp.pdbx_model_coordinates_missing_flag N
2185_chem_comp.pdbx_ideal_coordinates_details ?
2186_chem_comp.pdbx_ideal_coordinates_missing_flag N
2187_chem_comp.pdbx_model_coordinates_db_code ?
2188_chem_comp.pdbx_subcomponent_list ?
2189_chem_comp.pdbx_processing_site RCSB
2190#
2191_chem_comp_atom.comp_id EU3
2192_chem_comp_atom.atom_id EU
2193_chem_comp_atom.alt_atom_id EU
2194_chem_comp_atom.type_symbol EU
2195_chem_comp_atom.charge 3
2196_chem_comp_atom.pdbx_align 0
2197_chem_comp_atom.pdbx_aromatic_flag N
2198_chem_comp_atom.pdbx_leaving_atom_flag N
2199_chem_comp_atom.pdbx_stereo_config N
2200_chem_comp_atom.model_Cartn_x 0.000
2201_chem_comp_atom.model_Cartn_y 0.000
2202_chem_comp_atom.model_Cartn_z 0.000
2203_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
2204_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
2205_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
2206_chem_comp_atom.pdbx_component_atom_id EU
2207_chem_comp_atom.pdbx_component_comp_id EU3
2208_chem_comp_atom.pdbx_ordinal 1
2209#
2210loop_
2211_pdbx_chem_comp_descriptor.comp_id
2212_pdbx_chem_comp_descriptor.type
2213_pdbx_chem_comp_descriptor.program
2214_pdbx_chem_comp_descriptor.program_version
2215_pdbx_chem_comp_descriptor.descriptor
2216EU3 SMILES ACDLabs 10.04 "[Eu+3]"
2217EU3 SMILES_CANONICAL CACTVS 3.341 "[Eu+3]"
2218EU3 SMILES CACTVS 3.341 "[Eu+3]"
2219EU3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Eu+3]"
2220EU3 SMILES "OpenEye OEToolkits" 1.5.0 "[Eu+3]"
2221EU3 InChI InChI 1.03 InChI=1S/Eu/q+3
2222EU3 InChIKey InChI 1.03 LNBHUCHAFZUEGJ-UHFFFAOYSA-N
2223#
2224loop_
2225_pdbx_chem_comp_identifier.comp_id
2226_pdbx_chem_comp_identifier.type
2227_pdbx_chem_comp_identifier.program
2228_pdbx_chem_comp_identifier.program_version
2229_pdbx_chem_comp_identifier.identifier
2230EU3 "SYSTEMATIC NAME" ACDLabs 10.04 "europium(3+)"
2231EU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "europium(+3) cation"
2232#
2233loop_
2234_pdbx_chem_comp_audit.comp_id
2235_pdbx_chem_comp_audit.action_type
2236_pdbx_chem_comp_audit.date
2237_pdbx_chem_comp_audit.processing_site
2238EU3 "Create component" 2000-10-02 RCSB
2239EU3 "Modify descriptor" 2011-06-04 RCSB
2240#
2241
2242
2243data_CYS_LEO2
2244#
2245_chem_comp.id CYS_LEO2
2246_chem_comp.name "L-CYSTEINE C-TERMINAL DEPROTONATED FRAGMENT"
2247_chem_comp.type "L-PEPTIDE LINKING"
2248_chem_comp.pdbx_type ATOMP
2249_chem_comp.formula "C3 H5 N O2 S"
2250_chem_comp.mon_nstd_parent_comp_id CYS
2251_chem_comp.pdbx_synonyms ?
2252_chem_comp.pdbx_formal_charge -2
2253_chem_comp.pdbx_initial_date 2006-12-20
2254_chem_comp.pdbx_modified_date 2008-04-15
2255_chem_comp.pdbx_ambiguous_flag N
2256_chem_comp.pdbx_release_status REL
2257_chem_comp.pdbx_replaced_by ?
2258_chem_comp.pdbx_replaces ?
2259_chem_comp.formula_weight 119.142
2260_chem_comp.one_letter_code C
2261_chem_comp.three_letter_code CYS
2262_chem_comp.pdbx_model_coordinates_details ?
2263_chem_comp.pdbx_model_coordinates_missing_flag N
2264_chem_comp.pdbx_ideal_coordinates_details Corina
2265_chem_comp.pdbx_ideal_coordinates_missing_flag N
2266_chem_comp.pdbx_model_coordinates_db_code ?
2267_chem_comp.pdbx_processing_site ?
2268#
2269loop_
2270_chem_comp_atom.comp_id
2271_chem_comp_atom.atom_id
2272_chem_comp_atom.alt_atom_id
2273_chem_comp_atom.type_symbol
2274_chem_comp_atom.charge
2275_chem_comp_atom.pdbx_align
2276_chem_comp_atom.pdbx_aromatic_flag
2277_chem_comp_atom.pdbx_leaving_atom_flag
2278_chem_comp_atom.pdbx_stereo_config
2279_chem_comp_atom.model_Cartn_x
2280_chem_comp_atom.model_Cartn_y
2281_chem_comp_atom.model_Cartn_z
2282_chem_comp_atom.pdbx_model_Cartn_x_ideal
2283_chem_comp_atom.pdbx_model_Cartn_y_ideal
2284_chem_comp_atom.pdbx_model_Cartn_z_ideal
2285_chem_comp_atom.pdbx_ordinal
2286CYS_LEO2 N N N -1 1 N N N 22.585 13.716 37.715 0.014 1.625 0.294 1
2287CYS_LEO2 CA CA C 0 1 N N R 22.372 13.468 39.168 0.215 0.178 0.446 2
2288CYS_LEO2 C C C 0 1 N N N 21.806 14.686 39.893 1.626 -0.178 0.055 3
2289CYS_LEO2 O O O 0 1 N N N 22.614 15.553 40.277 2.058 -1.296 0.280 4
2290CYS_LEO2 CB CB C 0 1 N N N 23.683 13.019 39.828 -0.769 -0.572 -0.455 5
2291CYS_LEO2 SG SG S 0 1 N N N 25.202 13.440 38.921 -2.467 -0.144 0.016 6
2292CYS_LEO2 OXT OXT O -1 1 N Y N 20.565 14.747 40.076 2.336 0.653 -0.487 7
2293CYS_LEO2 H H H 0 1 N N N 22.633 14.701 37.548 0.167 1.912 -0.661 8
2294CYS_LEO2 HA HA H 0 1 N N N 21.624 12.666 39.252 0.044 -0.105 1.485 9
2295CYS_LEO2 HB2 1HB H 0 1 N N N 23.741 13.505 40.813 -0.598 -0.288 -1.494 10
2296CYS_LEO2 HB3 2HB H 0 1 N N N 23.645 11.920 39.866 -0.620 -1.645 -0.342 11
2297CYS_LEO2 HG HG H 0 1 N N N 24.936 13.540 37.652 -3.210 -0.862 -0.845 12
2298#
2299loop_
2300_chem_comp_bond.comp_id
2301_chem_comp_bond.atom_id_1
2302_chem_comp_bond.atom_id_2
2303_chem_comp_bond.value_order
2304_chem_comp_bond.pdbx_aromatic_flag
2305_chem_comp_bond.pdbx_stereo_config
2306_chem_comp_bond.pdbx_ordinal
2307CYS_LEO2 N CA SING N N 1
2308CYS_LEO2 N H SING N N 2
2309CYS_LEO2 CA C SING N N 3
2310CYS_LEO2 CA CB SING N N 4
2311CYS_LEO2 CA HA SING N N 5
2312CYS_LEO2 C O DOUB N N 6
2313CYS_LEO2 C OXT SING N N 7
2314CYS_LEO2 CB SG SING N N 8
2315CYS_LEO2 CB HB2 SING N N 9
2316CYS_LEO2 CB HB3 SING N N 10
2317CYS_LEO2 SG HG SING N N 11
2318#
2319loop_
2320_pdbx_chem_comp_descriptor.comp_id
2321_pdbx_chem_comp_descriptor.type
2322_pdbx_chem_comp_descriptor.program
2323_pdbx_chem_comp_descriptor.program_version
2324_pdbx_chem_comp_descriptor.descriptor
2325CYS_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CS
2326CYS_LEO2 InChI InChI 1.01 InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/q-1/p-1/t2-/m0/s1
2327CYS_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CS)C([O-])=O
2328CYS_LEO2 SMILES CACTVS 3.341 [NH-][CH](CS)C([O-])=O
2329CYS_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH-])S
2330CYS_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH-])S
2331#
2332loop_
2333_pdbx_chem_comp_identifier.comp_id
2334_pdbx_chem_comp_identifier.type
2335_pdbx_chem_comp_identifier.program
2336_pdbx_chem_comp_identifier.program_version
2337_pdbx_chem_comp_identifier.identifier
2338CYS_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-2-azanidyl-3-sulfanylpropanoate
2339CYS_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-azanidyl-3-sulfanyl-propanoate
2340#
2341
2342
2343data_NMM
2344#
2345_chem_comp.id NMM
2346_chem_comp.name "(2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid"
2347_chem_comp.type "L-PEPTIDE LINKING"
2348_chem_comp.pdbx_type ATOMP
2349_chem_comp.formula "C7 H16 N4 O2"
2350_chem_comp.mon_nstd_parent_comp_id ARG
2351_chem_comp.pdbx_synonyms L-NMMA
2352_chem_comp.pdbx_formal_charge 0
2353_chem_comp.pdbx_initial_date 2005-12-28
2354_chem_comp.pdbx_modified_date 2020-06-17
2355_chem_comp.pdbx_ambiguous_flag N
2356_chem_comp.pdbx_release_status REL
2357_chem_comp.pdbx_replaced_by ?
2358_chem_comp.pdbx_replaces ?
2359_chem_comp.formula_weight 188.228
2360_chem_comp.one_letter_code R
2361_chem_comp.three_letter_code NMM
2362_chem_comp.pdbx_model_coordinates_details ?
2363_chem_comp.pdbx_model_coordinates_missing_flag N
2364_chem_comp.pdbx_ideal_coordinates_details ?
2365_chem_comp.pdbx_ideal_coordinates_missing_flag N
2366_chem_comp.pdbx_model_coordinates_db_code ?
2367_chem_comp.pdbx_subcomponent_list ?
2368_chem_comp.pdbx_processing_site RCSB
2369#
2370loop_
2371_chem_comp_atom.comp_id
2372_chem_comp_atom.atom_id
2373_chem_comp_atom.alt_atom_id
2374_chem_comp_atom.type_symbol
2375_chem_comp_atom.charge
2376_chem_comp_atom.pdbx_align
2377_chem_comp_atom.pdbx_aromatic_flag
2378_chem_comp_atom.pdbx_leaving_atom_flag
2379_chem_comp_atom.pdbx_stereo_config
2380_chem_comp_atom.model_Cartn_x
2381_chem_comp_atom.model_Cartn_y
2382_chem_comp_atom.model_Cartn_z
2383_chem_comp_atom.pdbx_model_Cartn_x_ideal
2384_chem_comp_atom.pdbx_model_Cartn_y_ideal
2385_chem_comp_atom.pdbx_model_Cartn_z_ideal
2386_chem_comp_atom.pdbx_component_atom_id
2387_chem_comp_atom.pdbx_component_comp_id
2388_chem_comp_atom.pdbx_ordinal
2389NMM CAA CAA C 0 1 N N N -0.803 -23.278 39.576 5.918 0.000 -0.016 CAA NMM 1
2390NMM NH2 NH2 N 0 1 N N N 0.467 -22.536 39.495 4.600 0.534 -0.366 NH2 NMM 2
2391NMM CZ CZ C 0 1 N N N 0.633 -21.373 40.129 3.462 -0.121 0.042 CZ NMM 3
2392NMM NH1 NH1 N 0 1 N N N -0.410 -20.941 40.838 3.556 -1.217 0.741 NH1 NMM 4
2393NMM NE NE N 0 1 N N N 1.786 -20.695 40.019 2.225 0.381 -0.286 NE NMM 5
2394NMM CD CD C 0 1 N N N 2.909 -21.183 39.195 1.012 -0.317 0.149 CD NMM 6
2395NMM CG CG C 0 1 N N N 4.296 -20.629 39.535 -0.220 0.445 -0.345 CG NMM 7
2396NMM CB CB C 0 1 N N N 4.340 -19.210 38.969 -1.486 -0.284 0.109 CB NMM 8
2397NMM CA CA C 0 1 N N S 5.773 -18.840 38.562 -2.718 0.477 -0.385 CA NMM 9
2398NMM C C C 0 1 N N N 6.018 -17.349 38.832 -3.961 -0.303 -0.044 C NMM 10
2399NMM O O O 0 1 N N N 7.231 -16.986 38.723 -4.621 0.003 0.920 O NMM 11
2400NMM OXT OXT O 0 1 N Y N 5.042 -16.641 39.212 -4.335 -1.339 -0.812 OXT NMM 12
2401NMM N N N 0 1 N N N 6.719 -19.601 39.397 -2.772 1.794 0.264 N NMM 13
2402NMM HAA1 1HAA H 0 0 N N N -0.700 -24.239 39.050 6.015 -0.046 1.069 HAA1 NMM 14
2403NMM HAA2 2HAA H 0 0 N N N -1.603 -22.687 39.107 6.026 -1.002 -0.433 HAA2 NMM 15
2404NMM HAA3 3HAA H 0 0 N N N -1.054 -23.463 40.631 6.693 0.649 -0.423 HAA3 NMM 16
2405NMM HH2 HH2 H 0 1 N N N 1.220 -22.911 38.954 4.530 1.350 -0.886 HH2 NMM 17
2406NMM HH1 HH1 H 0 1 N N N -0.187 -20.068 41.272 2.753 -1.679 1.029 HH1 NMM 18
2407NMM HE HNE H 0 1 N N N 1.888 -19.831 40.512 2.155 1.197 -0.806 HE NMM 19
2408NMM HD3 1HD H 0 1 N N N 2.696 -20.840 38.172 1.005 -1.326 -0.264 HD3 NMM 20
2409NMM HD2 2HD H 0 1 N N N 2.955 -22.275 39.321 0.994 -0.370 1.237 HD2 NMM 21
2410NMM HG3 1HG H 0 1 N N N 5.092 -21.255 39.105 -0.213 1.453 0.068 HG3 NMM 22
2411NMM HG2 2HG H 0 1 N N N 4.450 -20.616 40.624 -0.202 0.497 -1.434 HG2 NMM 23
2412NMM HB3 1HB H 0 1 N N N 3.995 -18.507 39.741 -1.493 -1.293 -0.304 HB3 NMM 24
2413NMM HB2 2HB H 0 1 N N N 3.688 -19.154 38.085 -1.504 -0.337 1.197 HB2 NMM 25
2414NMM HA HA H 0 1 N N N 5.913 -19.067 37.495 -2.655 0.608 -1.466 HA NMM 26
2415NMM HXT HXT H 0 1 N Y N 5.346 -15.764 39.414 -5.132 -1.840 -0.594 HXT NMM 27
2416NMM H 1HN H 0 1 N N N 6.937 -19.074 40.218 -3.648 2.215 -0.009 H NMM 28
2417NMM H2 2HN H 0 1 N Y N 7.557 -19.773 38.879 -2.829 1.625 1.258 H2 NMM 29
2418#
2419loop_
2420_chem_comp_bond.comp_id
2421_chem_comp_bond.atom_id_1
2422_chem_comp_bond.atom_id_2
2423_chem_comp_bond.value_order
2424_chem_comp_bond.pdbx_aromatic_flag
2425_chem_comp_bond.pdbx_stereo_config
2426_chem_comp_bond.pdbx_ordinal
2427NMM CAA NH2 SING N N 1
2428NMM CAA HAA1 SING N N 2
2429NMM CAA HAA2 SING N N 3
2430NMM CAA HAA3 SING N N 4
2431NMM NH2 CZ SING N N 5
2432NMM NH2 HH2 SING N N 6
2433NMM CZ NH1 DOUB N N 7
2434NMM CZ NE SING N N 8
2435NMM NH1 HH1 SING N N 9
2436NMM NE CD SING N N 10
2437NMM NE HE SING N N 11
2438NMM CD CG SING N N 12
2439NMM CD HD3 SING N N 13
2440NMM CD HD2 SING N N 14
2441NMM CG CB SING N N 15
2442NMM CG HG3 SING N N 16
2443NMM CG HG2 SING N N 17
2444NMM CB CA SING N N 18
2445NMM CB HB3 SING N N 19
2446NMM CB HB2 SING N N 20
2447NMM CA C SING N N 21
2448NMM CA N SING N N 22
2449NMM CA HA SING N N 23
2450NMM C O DOUB N N 24
2451NMM C OXT SING N N 25
2452NMM OXT HXT SING N N 26
2453NMM N H SING N N 27
2454NMM N H2 SING N N 28
2455#
2456loop_
2457_pdbx_chem_comp_descriptor.comp_id
2458_pdbx_chem_comp_descriptor.type
2459_pdbx_chem_comp_descriptor.program
2460_pdbx_chem_comp_descriptor.program_version
2461_pdbx_chem_comp_descriptor.descriptor
2462NMM SMILES ACDLabs 10.04 "O=C(O)C(N)CCCNC(=[N@H])NC"
2463NMM SMILES_CANONICAL CACTVS 3.341 "CNC(=N)NCCC[C@H](N)C(O)=O"
2464NMM SMILES CACTVS 3.341 "CNC(=N)NCCC[CH](N)C(O)=O"
2465NMM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/NC)\NCCC[C@@H](C(=O)O)N"
2466NMM SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(NC)NCCCC(C(=O)O)N"
2467NMM InChI InChI 1.03 "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1"
2468NMM InChIKey InChI 1.03 NTNWOCRCBQPEKQ-YFKPBYRVSA-N
2469#
2470loop_
2471_pdbx_chem_comp_identifier.comp_id
2472_pdbx_chem_comp_identifier.type
2473_pdbx_chem_comp_identifier.program
2474_pdbx_chem_comp_identifier.program_version
2475_pdbx_chem_comp_identifier.identifier
2476NMM "SYSTEMATIC NAME" ACDLabs 10.04 "N~5~-(N-methylcarbamimidoyl)-L-ornithine"
2477NMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid"
2478#
2479loop_
2480_pdbx_chem_comp_audit.comp_id
2481_pdbx_chem_comp_audit.action_type
2482_pdbx_chem_comp_audit.date
2483_pdbx_chem_comp_audit.processing_site
2484NMM "Create component" 2005-12-28 RCSB
2485NMM "Modify descriptor" 2011-06-04 RCSB
2486NMM "Modify synonyms" 2020-06-05 PDBE
2487#
2488
2489
2490data_F
2491#
2492_chem_comp.id F
2493_chem_comp.name "FLUORIDE ION"
2494_chem_comp.type NON-POLYMER
2495_chem_comp.pdbx_type HETAI
2496_chem_comp.formula F
2497_chem_comp.mon_nstd_parent_comp_id ?
2498_chem_comp.pdbx_synonyms ?
2499_chem_comp.pdbx_formal_charge -1
2500_chem_comp.pdbx_initial_date 1999-07-08
2501_chem_comp.pdbx_modified_date 2011-06-04
2502_chem_comp.pdbx_ambiguous_flag N
2503_chem_comp.pdbx_release_status REL
2504_chem_comp.pdbx_replaced_by ?
2505_chem_comp.pdbx_replaces FLO
2506_chem_comp.formula_weight 18.998
2507_chem_comp.one_letter_code ?
2508_chem_comp.three_letter_code F
2509_chem_comp.pdbx_model_coordinates_details ?
2510_chem_comp.pdbx_model_coordinates_missing_flag N
2511_chem_comp.pdbx_ideal_coordinates_details ?
2512_chem_comp.pdbx_ideal_coordinates_missing_flag N
2513_chem_comp.pdbx_model_coordinates_db_code ?
2514_chem_comp.pdbx_subcomponent_list ?
2515_chem_comp.pdbx_processing_site PDBJ
2516#
2517_chem_comp_atom.comp_id F
2518_chem_comp_atom.atom_id F
2519_chem_comp_atom.alt_atom_id F
2520_chem_comp_atom.type_symbol F
2521_chem_comp_atom.charge -1
2522_chem_comp_atom.pdbx_align 1
2523_chem_comp_atom.pdbx_aromatic_flag N
2524_chem_comp_atom.pdbx_leaving_atom_flag N
2525_chem_comp_atom.pdbx_stereo_config N
2526_chem_comp_atom.model_Cartn_x 0.000
2527_chem_comp_atom.model_Cartn_y 0.000
2528_chem_comp_atom.model_Cartn_z 0.000
2529_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
2530_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
2531_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
2532_chem_comp_atom.pdbx_component_atom_id F
2533_chem_comp_atom.pdbx_component_comp_id F
2534_chem_comp_atom.pdbx_ordinal 1
2535#
2536loop_
2537_pdbx_chem_comp_descriptor.comp_id
2538_pdbx_chem_comp_descriptor.type
2539_pdbx_chem_comp_descriptor.program
2540_pdbx_chem_comp_descriptor.program_version
2541_pdbx_chem_comp_descriptor.descriptor
2542F SMILES ACDLabs 10.04 "[F-]"
2543F SMILES_CANONICAL CACTVS 3.341 "[F-]"
2544F SMILES CACTVS 3.341 "[F-]"
2545F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[F-]"
2546F SMILES "OpenEye OEToolkits" 1.5.0 "[F-]"
2547F InChI InChI 1.03 InChI=1S/FH/h1H/p-1
2548F InChIKey InChI 1.03 KRHYYFGTRYWZRS-UHFFFAOYSA-M
2549#
2550loop_
2551_pdbx_chem_comp_identifier.comp_id
2552_pdbx_chem_comp_identifier.type
2553_pdbx_chem_comp_identifier.program
2554_pdbx_chem_comp_identifier.program_version
2555_pdbx_chem_comp_identifier.identifier
2556F "SYSTEMATIC NAME" ACDLabs 10.04 fluoride
2557F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 fluoride
2558#
2559loop_
2560_pdbx_chem_comp_audit.comp_id
2561_pdbx_chem_comp_audit.action_type
2562_pdbx_chem_comp_audit.date
2563_pdbx_chem_comp_audit.processing_site
2564F "Create component" 1999-07-08 PDBJ
2565F "Modify descriptor" 2011-06-04 RCSB
2566#
2567
2568
2569data_SER_LL
2570#
2571_chem_comp.id SER_LL
2572_chem_comp.name "L-SERINE - LINKING EMBEDDED FRAGMENT"
2573_chem_comp.type "L-PEPTIDE LINKING"
2574_chem_comp.pdbx_type ATOMP
2575_chem_comp.formula "C3 H5 N O2"
2576_chem_comp.mon_nstd_parent_comp_id SER
2577_chem_comp.pdbx_synonyms ?
2578_chem_comp.pdbx_formal_charge -2
2579_chem_comp.pdbx_initial_date 2006-12-20
2580_chem_comp.pdbx_modified_date 2008-04-15
2581_chem_comp.pdbx_ambiguous_flag N
2582_chem_comp.pdbx_release_status REL
2583_chem_comp.pdbx_replaced_by ?
2584_chem_comp.pdbx_replaces ?
2585_chem_comp.formula_weight 87.077
2586_chem_comp.one_letter_code S
2587_chem_comp.three_letter_code SER
2588_chem_comp.pdbx_model_coordinates_details ?
2589_chem_comp.pdbx_model_coordinates_missing_flag N
2590_chem_comp.pdbx_ideal_coordinates_details Corina
2591_chem_comp.pdbx_ideal_coordinates_missing_flag N
2592_chem_comp.pdbx_model_coordinates_db_code ?
2593_chem_comp.pdbx_processing_site ?
2594#
2595loop_
2596_chem_comp_atom.comp_id
2597_chem_comp_atom.atom_id
2598_chem_comp_atom.alt_atom_id
2599_chem_comp_atom.type_symbol
2600_chem_comp_atom.charge
2601_chem_comp_atom.pdbx_align
2602_chem_comp_atom.pdbx_aromatic_flag
2603_chem_comp_atom.pdbx_leaving_atom_flag
2604_chem_comp_atom.pdbx_stereo_config
2605_chem_comp_atom.model_Cartn_x
2606_chem_comp_atom.model_Cartn_y
2607_chem_comp_atom.model_Cartn_z
2608_chem_comp_atom.pdbx_model_Cartn_x_ideal
2609_chem_comp_atom.pdbx_model_Cartn_y_ideal
2610_chem_comp_atom.pdbx_model_Cartn_z_ideal
2611_chem_comp_atom.pdbx_ordinal
2612SER_LL N N N -1 1 N N N 88.198 -7.658 -9.979 0.079 1.465 -0.124 1
2613SER_LL CA CA C 0 1 N N S 87.782 -7.276 -11.358 0.073 0.053 0.281 2
2614SER_LL C C C -1 1 N N N 88.571 -6.062 -11.818 1.330 -0.616 -0.212 3
2615SER_LL O O O 0 1 N N N 89.008 -5.296 -10.944 2.410 -0.213 0.148 4
2616SER_LL CB CB C 0 1 N N N 86.286 -6.966 -11.391 -1.147 -0.646 -0.321 5
2617SER_LL OG OG O 0 1 N N N 85.543 -8.096 -10.989 -2.339 -0.088 0.236 6
2618SER_LL H H H 0 1 N N N 89.194 -7.744 -9.942 0.119 1.553 -1.128 7
2619SER_LL HA HA H 0 1 N N N 87.986 -8.118 -12.036 0.029 -0.013 1.368 8
2620SER_LL HB2 1HB H 0 1 N N N 86.074 -6.132 -10.706 -1.150 -0.504 -1.402 9
2621SER_LL HB3 2HB H 0 1 N N N 85.999 -6.695 -12.418 -1.104 -1.711 -0.095 10
2622SER_LL HG HG H 0 1 N N N 85.376 -8.650 -11.742 -3.154 -0.485 -0.102 11
2623#
2624loop_
2625_chem_comp_bond.comp_id
2626_chem_comp_bond.atom_id_1
2627_chem_comp_bond.atom_id_2
2628_chem_comp_bond.value_order
2629_chem_comp_bond.pdbx_aromatic_flag
2630_chem_comp_bond.pdbx_stereo_config
2631_chem_comp_bond.pdbx_ordinal
2632SER_LL N CA SING N N 1
2633SER_LL N H SING N N 2
2634SER_LL CA C SING N N 3
2635SER_LL CA CB SING N N 4
2636SER_LL CA HA SING N N 5
2637SER_LL C O DOUB N N 6
2638SER_LL CB OG SING N N 7
2639SER_LL CB HB2 SING N N 8
2640SER_LL CB HB3 SING N N 9
2641SER_LL OG HG SING N N 10
2642#
2643loop_
2644_pdbx_chem_comp_descriptor.comp_id
2645_pdbx_chem_comp_descriptor.type
2646_pdbx_chem_comp_descriptor.program
2647_pdbx_chem_comp_descriptor.program_version
2648_pdbx_chem_comp_descriptor.descriptor
2649SER_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CO
2650SER_LL InChI InChI 1.01 InChI=1/C3H5NO2/c4-3(1-5)2-6/h3-5H,1H2/q-2/t3-/m0/s1
2651SER_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CO)[C-]=O
2652SER_LL SMILES CACTVS 3.341 [NH-][CH](CO)[C-]=O
2653SER_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH-])O
2654SER_LL SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH-])O
2655#
2656loop_
2657_pdbx_chem_comp_identifier.comp_id
2658_pdbx_chem_comp_identifier.type
2659_pdbx_chem_comp_identifier.program
2660_pdbx_chem_comp_identifier.program_version
2661_pdbx_chem_comp_identifier.identifier
2662SER_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(hydroxymethyl)-2-oxoethan-2-idyl]azanide
2663SER_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-hydroxy-3-oxo-propan-2-yl]azanide
2664#
2665
2666
2667data_HSY
2668#
2669_chem_comp.id HSY
2670_chem_comp.name alpha-L-xylopyranose
2671_chem_comp.type "L-saccharide, alpha linking"
2672_chem_comp.pdbx_type ATOMS
2673_chem_comp.formula "C5 H10 O5"
2674_chem_comp.mon_nstd_parent_comp_id ?
2675_chem_comp.pdbx_synonyms ?
2676_chem_comp.pdbx_formal_charge 0
2677_chem_comp.pdbx_initial_date 2009-01-16
2678_chem_comp.pdbx_modified_date 2019-12-09
2679_chem_comp.pdbx_ambiguous_flag N
2680_chem_comp.pdbx_release_status REL
2681_chem_comp.pdbx_replaced_by ?
2682_chem_comp.pdbx_replaces ?
2683_chem_comp.formula_weight 150.130
2684_chem_comp.one_letter_code ?
2685_chem_comp.three_letter_code HSY
2686_chem_comp.pdbx_model_coordinates_details ?
2687_chem_comp.pdbx_model_coordinates_missing_flag N
2688_chem_comp.pdbx_ideal_coordinates_details Corina
2689_chem_comp.pdbx_ideal_coordinates_missing_flag N
2690_chem_comp.pdbx_model_coordinates_db_code 1xic
2691_chem_comp.pdbx_subcomponent_list ?
2692_chem_comp.pdbx_processing_site RCSB
2693#
2694loop_
2695_chem_comp_atom.comp_id
2696_chem_comp_atom.atom_id
2697_chem_comp_atom.alt_atom_id
2698_chem_comp_atom.type_symbol
2699_chem_comp_atom.charge
2700_chem_comp_atom.pdbx_align
2701_chem_comp_atom.pdbx_aromatic_flag
2702_chem_comp_atom.pdbx_leaving_atom_flag
2703_chem_comp_atom.pdbx_stereo_config
2704_chem_comp_atom.model_Cartn_x
2705_chem_comp_atom.model_Cartn_y
2706_chem_comp_atom.model_Cartn_z
2707_chem_comp_atom.pdbx_model_Cartn_x_ideal
2708_chem_comp_atom.pdbx_model_Cartn_y_ideal
2709_chem_comp_atom.pdbx_model_Cartn_z_ideal
2710_chem_comp_atom.pdbx_component_atom_id
2711_chem_comp_atom.pdbx_component_comp_id
2712_chem_comp_atom.pdbx_ordinal
2713HSY C5 C5 C 0 1 N N R 25.240 15.202 -2.005 -1.472 0.650 0.281 C5 HSY 1
2714HSY C4 C4 C 0 1 N N S 24.194 15.461 -3.091 -0.851 -0.730 0.514 C4 HSY 2
2715HSY C3 C3 C 0 1 N N R 23.719 16.906 -2.948 0.497 -0.803 -0.210 C3 HSY 3
2716HSY C2 C2 C 0 1 N N S 24.873 17.845 -3.171 1.396 0.332 0.291 C2 HSY 4
2717HSY C1 C1 C 0 1 N N N 26.234 17.353 -2.790 0.688 1.670 0.066 C1 HSY 5
2718HSY O4 O4 O 0 1 N N N 23.137 14.535 -3.038 -1.723 -1.739 0.003 O4 HSY 6
2719HSY O3 O3 O 0 1 N N N 22.656 17.188 -3.824 1.118 -2.061 0.063 O3 HSY 7
2720HSY O2 O2 O 0 1 N N N 24.466 19.122 -2.684 2.630 0.317 -0.430 O2 HSY 8
2721HSY O5 O5 O 0 1 N N N 26.370 16.049 -2.253 -0.572 1.660 0.740 O5 HSY 9
2722HSY O51 O51 O 0 1 N Y N 24.688 15.496 -0.719 -1.719 0.831 -1.115 O51 HSY 10
2723HSY H5 H5 H 0 1 N N N 25.548 14.146 -2.023 -2.411 0.723 0.829 H5 HSY 11
2724HSY H4 H4 H 0 1 N N N 24.642 15.321 -4.086 -0.699 -0.885 1.583 H4 HSY 12
2725HSY H3 H3 H 0 1 N N N 23.338 17.049 -1.926 0.340 -0.698 -1.283 H3 HSY 13
2726HSY H2 H2 H 0 1 N N N 25.080 17.928 -4.248 1.593 0.198 1.355 H2 HSY 14
2727HSY H1 H1 H 0 1 N N N 26.840 17.375 -3.708 1.304 2.478 0.460 H1 HSY 15
2728HSY H1A H1A H 0 1 N N N 26.611 18.045 -2.023 0.527 1.822 -1.001 H1A HSY 16
2729HSY HO4 HO4 H 0 1 N Y N 22.511 14.729 -3.726 -2.599 -1.748 0.414 HO4 HSY 17
2730HSY HO3 HO3 H 0 1 N Y N 22.384 18.091 -3.712 1.978 -2.176 -0.365 HO3 HSY 18
2731HSY HO2 HO2 H 0 1 N Y N 25.170 19.747 -2.807 3.249 1.011 -0.163 HO2 HSY 19
2732HSY H10 H10 H 0 1 N Y N 25.341 15.334 -0.049 -2.114 1.686 -1.337 H10 HSY 20
2733#
2734loop_
2735_chem_comp_bond.comp_id
2736_chem_comp_bond.atom_id_1
2737_chem_comp_bond.atom_id_2
2738_chem_comp_bond.value_order
2739_chem_comp_bond.pdbx_aromatic_flag
2740_chem_comp_bond.pdbx_stereo_config
2741_chem_comp_bond.pdbx_ordinal
2742HSY C5 C4 SING N N 1
2743HSY C5 O5 SING N N 2
2744HSY C5 O51 SING N N 3
2745HSY C5 H5 SING N N 4
2746HSY C4 C3 SING N N 5
2747HSY C4 O4 SING N N 6
2748HSY C4 H4 SING N N 7
2749HSY C3 C2 SING N N 8
2750HSY C3 O3 SING N N 9
2751HSY C3 H3 SING N N 10
2752HSY C2 C1 SING N N 11
2753HSY C2 O2 SING N N 12
2754HSY C2 H2 SING N N 13
2755HSY C1 O5 SING N N 14
2756HSY C1 H1 SING N N 15
2757HSY C1 H1A SING N N 16
2758HSY O4 HO4 SING N N 17
2759HSY O3 HO3 SING N N 18
2760HSY O2 HO2 SING N N 19
2761HSY O51 H10 SING N N 20
2762#
2763loop_
2764_pdbx_chem_comp_descriptor.comp_id
2765_pdbx_chem_comp_descriptor.type
2766_pdbx_chem_comp_descriptor.program
2767_pdbx_chem_comp_descriptor.program_version
2768_pdbx_chem_comp_descriptor.descriptor
2769HSY SMILES ACDLabs 12.01 "OC1C(O)COC(O)C1O"
2770HSY SMILES_CANONICAL CACTVS 3.370 "O[C@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O"
2771HSY SMILES CACTVS 3.370 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
2772HSY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O"
2773HSY SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(C(C(O1)O)O)O)O"
2774HSY InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m0/s1"
2775HSY InChIKey InChI 1.03 SRBFZHDQGSBBOR-SKNVOMKLSA-N
2776#
2777loop_
2778_pdbx_chem_comp_identifier.comp_id
2779_pdbx_chem_comp_identifier.type
2780_pdbx_chem_comp_identifier.program
2781_pdbx_chem_comp_identifier.program_version
2782_pdbx_chem_comp_identifier.identifier
2783HSY "SYSTEMATIC NAME" ACDLabs 12.01 alpha-L-xylopyranose
2784HSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S,4R,5S)-oxane-2,3,4,5-tetrol"
2785HSY "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LXylpa
2786HSY "COMMON NAME" GMML 1.0 a-L-xylopyranose
2787HSY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Xylp
2788HSY "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
2789#
2790loop_
2791_pdbx_chem_comp_feature.comp_id
2792_pdbx_chem_comp_feature.source
2793_pdbx_chem_comp_feature.type
2794_pdbx_chem_comp_feature.value
2795HSY PDB "CARBOHYDRATE ISOMER" L
2796HSY PDB "CARBOHYDRATE RING" pyranose
2797HSY PDB "CARBOHYDRATE ANOMER" alpha
2798#
2799loop_
2800_pdbx_chem_comp_audit.comp_id
2801_pdbx_chem_comp_audit.action_type
2802_pdbx_chem_comp_audit.date
2803_pdbx_chem_comp_audit.processing_site
2804HSY "Create component" 2009-01-16 RCSB
2805HSY "Modify leaving atom flag" 2010-01-09 RCSB
2806HSY "Modify descriptor" 2011-06-04 RCSB
2807HSY "Other modification" 2019-08-12 RCSB
2808HSY "Other modification" 2019-12-19 RCSB
2809#
2810
2811
2812data_PHE_LFZW
2813#
2814_chem_comp.id PHE_LFZW
2815_chem_comp.name "L-PHENYLALANINE FREE ZWITTERION"
2816_chem_comp.type "L-PEPTIDE LINKING"
2817_chem_comp.pdbx_type ATOMP
2818_chem_comp.formula "C9 H11 N O2"
2819_chem_comp.mon_nstd_parent_comp_id PHE
2820_chem_comp.pdbx_synonyms ?
2821_chem_comp.pdbx_formal_charge 0
2822_chem_comp.pdbx_initial_date 2006-12-20
2823_chem_comp.pdbx_modified_date 2008-04-15
2824_chem_comp.pdbx_ambiguous_flag N
2825_chem_comp.pdbx_release_status REL
2826_chem_comp.pdbx_replaced_by ?
2827_chem_comp.pdbx_replaces ?
2828_chem_comp.formula_weight 165.189
2829_chem_comp.one_letter_code F
2830_chem_comp.three_letter_code PHE
2831_chem_comp.pdbx_model_coordinates_details ?
2832_chem_comp.pdbx_model_coordinates_missing_flag N
2833_chem_comp.pdbx_ideal_coordinates_details Corina
2834_chem_comp.pdbx_ideal_coordinates_missing_flag N
2835_chem_comp.pdbx_model_coordinates_db_code ?
2836_chem_comp.pdbx_processing_site ?
2837#
2838loop_
2839_chem_comp_atom.comp_id
2840_chem_comp_atom.atom_id
2841_chem_comp_atom.alt_atom_id
2842_chem_comp_atom.type_symbol
2843_chem_comp_atom.charge
2844_chem_comp_atom.pdbx_align
2845_chem_comp_atom.pdbx_aromatic_flag
2846_chem_comp_atom.pdbx_leaving_atom_flag
2847_chem_comp_atom.pdbx_stereo_config
2848_chem_comp_atom.model_Cartn_x
2849_chem_comp_atom.model_Cartn_y
2850_chem_comp_atom.model_Cartn_z
2851_chem_comp_atom.pdbx_model_Cartn_x_ideal
2852_chem_comp_atom.pdbx_model_Cartn_y_ideal
2853_chem_comp_atom.pdbx_model_Cartn_z_ideal
2854_chem_comp_atom.pdbx_ordinal
2855PHE_LFZW N N N 1 1 N N N 3.260 22.302 6.000 -1.133 1.476 -0.655 1
2856PHE_LFZW CA CA C 0 1 N N S 4.252 21.272 5.710 -1.319 0.041 -0.397 2
2857PHE_LFZW C C C 0 1 N N N 5.559 21.899 5.229 -2.765 -0.226 -0.066 3
2858PHE_LFZW O O O 0 1 N N N 5.836 21.838 4.012 -3.566 0.693 -0.047 4
2859PHE_LFZW CB CB C 0 1 N N N 3.708 20.298 4.656 -0.440 -0.384 0.780 5
2860PHE_LFZW CG CG C 0 1 Y N N 4.596 19.106 4.406 1.012 -0.232 0.403 6
2861PHE_LFZW CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 1.667 0.962 0.644 7
2862PHE_LFZW CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 1.689 -1.287 -0.178 8
2863PHE_LFZW CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 2.998 1.101 0.298 9
2864PHE_LFZW CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 3.020 -1.148 -0.523 10
2865PHE_LFZW CZ CZ C 0 1 Y N N 6.193 16.860 3.932 3.674 0.047 -0.287 11
2866PHE_LFZW OXT OXT O -1 1 N Y N 6.283 22.460 6.079 -3.134 -1.361 0.182 12
2867PHE_LFZW HA HA H 0 1 N N N 4.458 20.716 6.637 -1.039 -0.527 -1.284 13
2868PHE_LFZW HB2 1HB H 0 1 N N N 2.733 19.928 5.007 -0.659 0.245 1.643 14
2869PHE_LFZW HB3 2HB H 0 1 N N N 3.643 20.854 3.709 -0.643 -1.425 1.028 15
2870PHE_LFZW HD1 HD1 H 0 1 N N N 4.828 18.617 6.481 1.139 1.785 1.102 16
2871PHE_LFZW HD2 HD2 H 0 1 N N N 4.563 19.317 2.277 1.179 -2.221 -0.361 17
2872PHE_LFZW HE1 HE1 H 0 1 N N N 6.241 16.634 6.067 3.510 2.033 0.486 18
2873PHE_LFZW HE2 HE2 H 0 1 N N N 5.965 17.340 1.853 3.550 -1.973 -0.977 19
2874PHE_LFZW HZ HZ H 0 1 N N N 6.809 15.993 3.746 4.714 0.156 -0.558 20
2875PHE_LFZW H1 H1 H 0 1 N N N 3.033 22.282 6.974 -0.165 1.654 -0.877 21
2876PHE_LFZW H2 H2 H 0 1 N N N 3.632 23.199 5.763 -1.713 1.756 -1.432 22
2877PHE_LFZW H3 H3 H 0 1 N N N 2.435 22.130 5.462 -1.393 2.001 0.166 23
2878#
2879loop_
2880_chem_comp_bond.comp_id
2881_chem_comp_bond.atom_id_1
2882_chem_comp_bond.atom_id_2
2883_chem_comp_bond.value_order
2884_chem_comp_bond.pdbx_aromatic_flag
2885_chem_comp_bond.pdbx_stereo_config
2886_chem_comp_bond.pdbx_ordinal
2887PHE_LFZW N CA SING N N 1
2888PHE_LFZW CA C SING N N 2
2889PHE_LFZW CA CB SING N N 3
2890PHE_LFZW CA HA SING N N 4
2891PHE_LFZW C O DOUB N N 5
2892PHE_LFZW C OXT SING N N 6
2893PHE_LFZW CB CG SING N N 7
2894PHE_LFZW CB HB2 SING N N 8
2895PHE_LFZW CB HB3 SING N N 9
2896PHE_LFZW CG CD1 DOUB Y N 10
2897PHE_LFZW CG CD2 SING Y N 11
2898PHE_LFZW CD1 CE1 SING Y N 12
2899PHE_LFZW CD1 HD1 SING N N 13
2900PHE_LFZW CD2 CE2 DOUB Y N 14
2901PHE_LFZW CD2 HD2 SING N N 15
2902PHE_LFZW CE1 CZ DOUB Y N 16
2903PHE_LFZW CE1 HE1 SING N N 17
2904PHE_LFZW CE2 CZ SING Y N 18
2905PHE_LFZW CE2 HE2 SING N N 19
2906PHE_LFZW CZ HZ SING N N 20
2907PHE_LFZW H1 N SING N N 21
2908PHE_LFZW H2 N SING N N 22
2909PHE_LFZW H3 N SING N N 23
2910#
2911loop_
2912_pdbx_chem_comp_descriptor.comp_id
2913_pdbx_chem_comp_descriptor.type
2914_pdbx_chem_comp_descriptor.program
2915_pdbx_chem_comp_descriptor.program_version
2916_pdbx_chem_comp_descriptor.descriptor
2917PHE_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C(Cc1ccccc1)[NH3+]
2918PHE_LFZW InChI InChI 1.01 InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
2919PHE_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1ccccc1)C([O-])=O
2920PHE_LFZW SMILES CACTVS 3.341 [NH3+][CH](Cc1ccccc1)C([O-])=O
2921PHE_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+]
2922PHE_LFZW SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)[O-])[NH3+]
2923#
2924loop_
2925_pdbx_chem_comp_identifier.comp_id
2926_pdbx_chem_comp_identifier.type
2927_pdbx_chem_comp_identifier.program
2928_pdbx_chem_comp_identifier.program_version
2929_pdbx_chem_comp_identifier.identifier
2930PHE_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-phenylpropanoate
2931PHE_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-phenyl-propanoate
2932#
2933
2934
2935data_CD
2936#
2937_chem_comp.id CD
2938_chem_comp.name "CADMIUM ION"
2939_chem_comp.type NON-POLYMER
2940_chem_comp.pdbx_type HETAI
2941_chem_comp.formula Cd
2942_chem_comp.mon_nstd_parent_comp_id ?
2943_chem_comp.pdbx_synonyms ?
2944_chem_comp.pdbx_formal_charge 2
2945_chem_comp.pdbx_initial_date 1999-07-08
2946_chem_comp.pdbx_modified_date 2011-06-04
2947_chem_comp.pdbx_ambiguous_flag N
2948_chem_comp.pdbx_release_status REL
2949_chem_comp.pdbx_replaced_by ?
2950_chem_comp.pdbx_replaces ?
2951_chem_comp.formula_weight 112.411
2952_chem_comp.one_letter_code ?
2953_chem_comp.three_letter_code CD
2954_chem_comp.pdbx_model_coordinates_details ?
2955_chem_comp.pdbx_model_coordinates_missing_flag N
2956_chem_comp.pdbx_ideal_coordinates_details ?
2957_chem_comp.pdbx_ideal_coordinates_missing_flag N
2958_chem_comp.pdbx_model_coordinates_db_code ?
2959_chem_comp.pdbx_subcomponent_list ?
2960_chem_comp.pdbx_processing_site EBI
2961#
2962_chem_comp_atom.comp_id CD
2963_chem_comp_atom.atom_id CD
2964_chem_comp_atom.alt_atom_id CD
2965_chem_comp_atom.type_symbol CD
2966_chem_comp_atom.charge 2
2967_chem_comp_atom.pdbx_align 0
2968_chem_comp_atom.pdbx_aromatic_flag N
2969_chem_comp_atom.pdbx_leaving_atom_flag N
2970_chem_comp_atom.pdbx_stereo_config N
2971_chem_comp_atom.model_Cartn_x 0.000
2972_chem_comp_atom.model_Cartn_y 0.000
2973_chem_comp_atom.model_Cartn_z 0.000
2974_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
2975_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
2976_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
2977_chem_comp_atom.pdbx_component_atom_id CD
2978_chem_comp_atom.pdbx_component_comp_id CD
2979_chem_comp_atom.pdbx_ordinal 1
2980#
2981loop_
2982_pdbx_chem_comp_descriptor.comp_id
2983_pdbx_chem_comp_descriptor.type
2984_pdbx_chem_comp_descriptor.program
2985_pdbx_chem_comp_descriptor.program_version
2986_pdbx_chem_comp_descriptor.descriptor
2987CD SMILES ACDLabs 10.04 "[Cd+2]"
2988CD SMILES_CANONICAL CACTVS 3.341 "[Cd++]"
2989CD SMILES CACTVS 3.341 "[Cd++]"
2990CD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cd+2]"
2991CD SMILES "OpenEye OEToolkits" 1.5.0 "[Cd+2]"
2992CD InChI InChI 1.03 InChI=1S/Cd/q+2
2993CD InChIKey InChI 1.03 WLZRMCYVCSSEQC-UHFFFAOYSA-N
2994#
2995loop_
2996_pdbx_chem_comp_identifier.comp_id
2997_pdbx_chem_comp_identifier.type
2998_pdbx_chem_comp_identifier.program
2999_pdbx_chem_comp_identifier.program_version
3000_pdbx_chem_comp_identifier.identifier
3001CD "SYSTEMATIC NAME" ACDLabs 10.04 cadmium
3002CD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cadmium(+2) cation"
3003#
3004loop_
3005_pdbx_chem_comp_audit.comp_id
3006_pdbx_chem_comp_audit.action_type
3007_pdbx_chem_comp_audit.date
3008_pdbx_chem_comp_audit.processing_site
3009CD "Create component" 1999-07-08 EBI
3010CD "Modify descriptor" 2011-06-04 RCSB
3011#
3012
3013
3014data_ILE_LSN3
3015#
3016_chem_comp.id ILE_LSN3
3017_chem_comp.name "L-ISOLEUCINE N-TERMINAL PROTONATED FRAGMENT"
3018_chem_comp.type "L-PEPTIDE LINKING"
3019_chem_comp.pdbx_type ATOMP
3020_chem_comp.formula "C6 H13 N O"
3021_chem_comp.mon_nstd_parent_comp_id ILE
3022_chem_comp.pdbx_synonyms ?
3023_chem_comp.pdbx_formal_charge 0
3024_chem_comp.pdbx_initial_date 2006-12-20
3025_chem_comp.pdbx_modified_date 2008-04-15
3026_chem_comp.pdbx_ambiguous_flag N
3027_chem_comp.pdbx_release_status REL
3028_chem_comp.pdbx_replaced_by ?
3029_chem_comp.pdbx_replaces ?
3030_chem_comp.formula_weight 115.174
3031_chem_comp.one_letter_code I
3032_chem_comp.three_letter_code ILE
3033_chem_comp.pdbx_model_coordinates_details ?
3034_chem_comp.pdbx_model_coordinates_missing_flag N
3035_chem_comp.pdbx_ideal_coordinates_details Corina
3036_chem_comp.pdbx_ideal_coordinates_missing_flag N
3037_chem_comp.pdbx_model_coordinates_db_code ?
3038_chem_comp.pdbx_processing_site ?
3039#
3040loop_
3041_chem_comp_atom.comp_id
3042_chem_comp_atom.atom_id
3043_chem_comp_atom.alt_atom_id
3044_chem_comp_atom.type_symbol
3045_chem_comp_atom.charge
3046_chem_comp_atom.pdbx_align
3047_chem_comp_atom.pdbx_aromatic_flag
3048_chem_comp_atom.pdbx_leaving_atom_flag
3049_chem_comp_atom.pdbx_stereo_config
3050_chem_comp_atom.model_Cartn_x
3051_chem_comp_atom.model_Cartn_y
3052_chem_comp_atom.model_Cartn_z
3053_chem_comp_atom.pdbx_model_Cartn_x_ideal
3054_chem_comp_atom.pdbx_model_Cartn_y_ideal
3055_chem_comp_atom.pdbx_model_Cartn_z_ideal
3056_chem_comp_atom.pdbx_ordinal
3057ILE_LSN3 N N N 1 1 N N N 52.625 76.235 68.049 0.885 1.645 -0.074 1
3058ILE_LSN3 CA CA C 0 1 N N S 52.964 77.620 67.705 0.700 0.236 0.300 2
3059ILE_LSN3 C C C -1 1 N N N 51.910 78.234 66.791 1.814 -0.590 -0.290 3
3060ILE_LSN3 O O O 0 1 N N N 51.409 77.508 65.911 2.961 -0.358 0.008 4
3061ILE_LSN3 CB CB C 0 1 N N S 54.346 77.727 66.970 -0.644 -0.261 -0.237 5
3062ILE_LSN3 CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -1.774 0.578 0.362 6
3063ILE_LSN3 CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 -0.836 -1.728 0.152 7
3064ILE_LSN3 CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 -3.105 0.164 -0.268 8
3065ILE_LSN3 HA HA H 0 1 N N N 53.012 78.163 68.661 0.714 0.144 1.386 9
3066ILE_LSN3 HB HB H 0 1 N N N 55.072 77.091 67.497 -0.658 -0.168 -1.323 10
3067ILE_LSN3 HG12 1HG1 H 0 0 N N N 54.065 79.825 66.575 -1.816 0.416 1.439 11
3068ILE_LSN3 HG13 2HG1 H 0 0 N N N 55.089 79.430 68.036 -1.589 1.633 0.160 12
3069ILE_LSN3 HG21 1HG2 H 0 0 N N N 54.187 78.102 64.845 -0.822 -1.821 1.238 13
3070ILE_LSN3 HG22 2HG2 H 0 0 N N N 55.082 76.605 65.273 -1.794 -2.083 -0.230 14
3071ILE_LSN3 HG23 3HG2 H 0 0 N N N 53.292 76.653 65.416 -0.031 -2.326 -0.274 15
3072ILE_LSN3 HD11 1HD1 H 0 0 N N N 55.870 79.431 65.101 -3.064 0.326 -1.345 16
3073ILE_LSN3 HD12 2HD1 H 0 0 N N N 56.612 80.321 66.473 -3.290 -0.891 -0.067 17
3074ILE_LSN3 HD13 3HD1 H 0 0 N N N 56.812 78.540 66.344 -3.911 0.762 0.158 18
3075ILE_LSN3 H1 H1 H 0 1 N N N 52.548 75.693 67.212 0.872 1.731 -1.079 19
3076ILE_LSN3 H2 H2 H 0 1 N N N 53.342 75.851 68.630 0.140 2.198 0.321 20
3077ILE_LSN3 H3 H3 H 0 1 N N N 51.753 76.217 68.539 1.771 1.973 0.280 21
3078#
3079loop_
3080_chem_comp_bond.comp_id
3081_chem_comp_bond.atom_id_1
3082_chem_comp_bond.atom_id_2
3083_chem_comp_bond.value_order
3084_chem_comp_bond.pdbx_aromatic_flag
3085_chem_comp_bond.pdbx_stereo_config
3086_chem_comp_bond.pdbx_ordinal
3087ILE_LSN3 N CA SING N N 1
3088ILE_LSN3 CA C SING N N 2
3089ILE_LSN3 CA CB SING N N 3
3090ILE_LSN3 CA HA SING N N 4
3091ILE_LSN3 C O DOUB N N 5
3092ILE_LSN3 CB CG1 SING N N 6
3093ILE_LSN3 CB CG2 SING N N 7
3094ILE_LSN3 CB HB SING N N 8
3095ILE_LSN3 CG1 CD1 SING N N 9
3096ILE_LSN3 CG1 HG12 SING N N 10
3097ILE_LSN3 CG1 HG13 SING N N 11
3098ILE_LSN3 CG2 HG21 SING N N 12
3099ILE_LSN3 CG2 HG22 SING N N 13
3100ILE_LSN3 CG2 HG23 SING N N 14
3101ILE_LSN3 CD1 HD11 SING N N 15
3102ILE_LSN3 CD1 HD12 SING N N 16
3103ILE_LSN3 CD1 HD13 SING N N 17
3104ILE_LSN3 H1 N SING N N 18
3105ILE_LSN3 H2 N SING N N 19
3106ILE_LSN3 H3 N SING N N 20
3107#
3108loop_
3109_pdbx_chem_comp_descriptor.comp_id
3110_pdbx_chem_comp_descriptor.type
3111_pdbx_chem_comp_descriptor.program
3112_pdbx_chem_comp_descriptor.program_version
3113_pdbx_chem_comp_descriptor.descriptor
3114ILE_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])C(C)CC
3115ILE_LSN3 InChI InChI 1.01 InChI=1/C6H12NO/c1-3-5(2)6(7)4-8/h5-6H,3,7H2,1-2H3/q-1/p+1/t5-,6+/m0/s1
3116ILE_LSN3 SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H]([NH3+])[C-]=O
3117ILE_LSN3 SMILES CACTVS 3.341 CC[CH](C)[CH]([NH3+])[C-]=O
3118ILE_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H]([C-]=O)[NH3+]
3119ILE_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C([C-]=O)[NH3+]
3120#
3121loop_
3122_pdbx_chem_comp_identifier.comp_id
3123_pdbx_chem_comp_identifier.type
3124_pdbx_chem_comp_identifier.program
3125_pdbx_chem_comp_identifier.program_version
3126_pdbx_chem_comp_identifier.identifier
3127ILE_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S,3S)-2-ammonio-3-methyl-1-oxopentan-1-ide
3128ILE_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3S)-3-methyl-1-oxo-pentan-2-yl]azanium
3129#
3130
3131
3132data_CSS
3133#
3134_chem_comp.id CSS
3135_chem_comp.name S-MERCAPTOCYSTEINE
3136_chem_comp.type "L-PEPTIDE LINKING"
3137_chem_comp.pdbx_type ATOMP
3138_chem_comp.formula "C3 H7 N O2 S2"
3139_chem_comp.mon_nstd_parent_comp_id CYS
3140_chem_comp.pdbx_synonyms ?
3141_chem_comp.pdbx_formal_charge 0
3142_chem_comp.pdbx_initial_date 1999-07-08
3143_chem_comp.pdbx_modified_date 2011-06-04
3144_chem_comp.pdbx_ambiguous_flag N
3145_chem_comp.pdbx_release_status REL
3146_chem_comp.pdbx_replaced_by ?
3147_chem_comp.pdbx_replaces ?
3148_chem_comp.formula_weight 153.223
3149_chem_comp.one_letter_code C
3150_chem_comp.three_letter_code CSS
3151_chem_comp.pdbx_model_coordinates_details ?
3152_chem_comp.pdbx_model_coordinates_missing_flag N
3153_chem_comp.pdbx_ideal_coordinates_details ?
3154_chem_comp.pdbx_ideal_coordinates_missing_flag N
3155_chem_comp.pdbx_model_coordinates_db_code ?
3156_chem_comp.pdbx_subcomponent_list ?
3157_chem_comp.pdbx_processing_site RCSB
3158#
3159loop_
3160_chem_comp_atom.comp_id
3161_chem_comp_atom.atom_id
3162_chem_comp_atom.alt_atom_id
3163_chem_comp_atom.type_symbol
3164_chem_comp_atom.charge
3165_chem_comp_atom.pdbx_align
3166_chem_comp_atom.pdbx_aromatic_flag
3167_chem_comp_atom.pdbx_leaving_atom_flag
3168_chem_comp_atom.pdbx_stereo_config
3169_chem_comp_atom.model_Cartn_x
3170_chem_comp_atom.model_Cartn_y
3171_chem_comp_atom.model_Cartn_z
3172_chem_comp_atom.pdbx_model_Cartn_x_ideal
3173_chem_comp_atom.pdbx_model_Cartn_y_ideal
3174_chem_comp_atom.pdbx_model_Cartn_z_ideal
3175_chem_comp_atom.pdbx_component_atom_id
3176_chem_comp_atom.pdbx_component_comp_id
3177_chem_comp_atom.pdbx_ordinal
3178CSS N N N 0 1 N N N 12.713 30.986 7.305 -1.818 -0.475 1.901 N CSS 1
3179CSS CA CA C 0 1 N N R 12.265 29.648 7.704 -0.739 -0.390 0.908 CA CSS 2
3180CSS CB CB C 0 1 N N N 10.783 29.652 8.102 -0.998 0.794 -0.025 CB CSS 3
3181CSS SG SG S 0 1 N N N 10.441 30.435 9.708 0.350 0.920 -1.231 SG CSS 4
3182CSS SD SD S 0 1 N N N 10.674 28.919 11.032 -0.130 -0.642 -2.468 SD CSS 5
3183CSS C C C 0 1 N N N 12.450 28.660 6.583 0.578 -0.196 1.612 C CSS 6
3184CSS O O O 0 1 N N N 12.518 27.459 6.806 0.617 0.386 2.670 O CSS 7
3185CSS OXT OXT O 0 1 N Y N 12.468 29.172 5.362 1.708 -0.669 1.064 OXT CSS 8
3186CSS H 1HN H 0 1 N N N 12.587 31.655 8.064 -1.871 0.427 2.350 H CSS 9
3187CSS HN2 2HN H 0 1 N N N 12.252 31.297 6.449 -2.678 -0.594 1.387 HN2 CSS 10
3188CSS HA HA H 0 1 N N N 12.886 29.348 8.579 -0.708 -1.311 0.325 HA CSS 11
3189CSS HB2 1HB H 0 1 N N N 10.165 30.121 7.300 -1.942 0.643 -0.550 HB2 CSS 12
3190CSS HB3 2HB H 0 1 N N N 10.370 28.616 8.078 -1.050 1.712 0.559 HB3 CSS 13
3191CSS HD HD H 0 1 N N N 10.495 29.327 11.870 0.869 -0.548 -3.362 HD CSS 14
3192CSS HXT HXT H 0 1 N Y N 12.584 28.548 4.654 2.554 -0.545 1.516 HXT CSS 15
3193#
3194loop_
3195_chem_comp_bond.comp_id
3196_chem_comp_bond.atom_id_1
3197_chem_comp_bond.atom_id_2
3198_chem_comp_bond.value_order
3199_chem_comp_bond.pdbx_aromatic_flag
3200_chem_comp_bond.pdbx_stereo_config
3201_chem_comp_bond.pdbx_ordinal
3202CSS N CA SING N N 1
3203CSS N H SING N N 2
3204CSS N HN2 SING N N 3
3205CSS CA CB SING N N 4
3206CSS CA C SING N N 5
3207CSS CA HA SING N N 6
3208CSS CB SG SING N N 7
3209CSS CB HB2 SING N N 8
3210CSS CB HB3 SING N N 9
3211CSS SG SD SING N N 10
3212CSS SD HD SING N N 11
3213CSS C O DOUB N N 12
3214CSS C OXT SING N N 13
3215CSS OXT HXT SING N N 14
3216#
3217loop_
3218_pdbx_chem_comp_descriptor.comp_id
3219_pdbx_chem_comp_descriptor.type
3220_pdbx_chem_comp_descriptor.program
3221_pdbx_chem_comp_descriptor.program_version
3222_pdbx_chem_comp_descriptor.descriptor
3223CSS SMILES ACDLabs 10.04 "O=C(O)C(N)CSS"
3224CSS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSS)C(O)=O"
3225CSS SMILES CACTVS 3.341 "N[CH](CSS)C(O)=O"
3226CSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SS"
3227CSS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SS"
3228CSS InChI InChI 1.03 "InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"
3229CSS InChIKey InChI 1.03 XBKONSCREBSMCS-REOHCLBHSA-N
3230#
3231loop_
3232_pdbx_chem_comp_identifier.comp_id
3233_pdbx_chem_comp_identifier.type
3234_pdbx_chem_comp_identifier.program
3235_pdbx_chem_comp_identifier.program_version
3236_pdbx_chem_comp_identifier.identifier
3237CSS "SYSTEMATIC NAME" ACDLabs 10.04 3-disulfanyl-L-alanine
3238CSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-disulfanyl-propanoic acid"
3239#
3240loop_
3241_pdbx_chem_comp_audit.comp_id
3242_pdbx_chem_comp_audit.action_type
3243_pdbx_chem_comp_audit.date
3244_pdbx_chem_comp_audit.processing_site
3245CSS "Create component" 1999-07-08 RCSB
3246CSS "Modify descriptor" 2011-06-04 RCSB
3247#
3248
3249
3250data_LU
3251#
3252_chem_comp.id LU
3253_chem_comp.name "LUTETIUM (III) ION"
3254_chem_comp.type NON-POLYMER
3255_chem_comp.pdbx_type HETAI
3256_chem_comp.formula Lu
3257_chem_comp.mon_nstd_parent_comp_id ?
3258_chem_comp.pdbx_synonyms LU
3259_chem_comp.pdbx_formal_charge 3
3260_chem_comp.pdbx_initial_date 1999-07-08
3261_chem_comp.pdbx_modified_date 2011-06-04
3262_chem_comp.pdbx_ambiguous_flag N
3263_chem_comp.pdbx_release_status REL
3264_chem_comp.pdbx_replaced_by ?
3265_chem_comp.pdbx_replaces ?
3266_chem_comp.formula_weight 174.967
3267_chem_comp.one_letter_code ?
3268_chem_comp.three_letter_code LU
3269_chem_comp.pdbx_model_coordinates_details ?
3270_chem_comp.pdbx_model_coordinates_missing_flag N
3271_chem_comp.pdbx_ideal_coordinates_details ?
3272_chem_comp.pdbx_ideal_coordinates_missing_flag N
3273_chem_comp.pdbx_model_coordinates_db_code ?
3274_chem_comp.pdbx_subcomponent_list ?
3275_chem_comp.pdbx_processing_site RCSB
3276#
3277_chem_comp_atom.comp_id LU
3278_chem_comp_atom.atom_id LU
3279_chem_comp_atom.alt_atom_id LU
3280_chem_comp_atom.type_symbol LU
3281_chem_comp_atom.charge 3
3282_chem_comp_atom.pdbx_align 0
3283_chem_comp_atom.pdbx_aromatic_flag N
3284_chem_comp_atom.pdbx_leaving_atom_flag N
3285_chem_comp_atom.pdbx_stereo_config N
3286_chem_comp_atom.model_Cartn_x 0.000
3287_chem_comp_atom.model_Cartn_y 0.000
3288_chem_comp_atom.model_Cartn_z 0.000
3289_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
3290_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
3291_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
3292_chem_comp_atom.pdbx_component_atom_id LU
3293_chem_comp_atom.pdbx_component_comp_id LU
3294_chem_comp_atom.pdbx_ordinal 1
3295#
3296loop_
3297_pdbx_chem_comp_descriptor.comp_id
3298_pdbx_chem_comp_descriptor.type
3299_pdbx_chem_comp_descriptor.program
3300_pdbx_chem_comp_descriptor.program_version
3301_pdbx_chem_comp_descriptor.descriptor
3302LU SMILES ACDLabs 10.04 "[Lu+3]"
3303LU SMILES_CANONICAL CACTVS 3.341 "[Lu+3]"
3304LU SMILES CACTVS 3.341 "[Lu+3]"
3305LU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Lu+3]"
3306LU SMILES "OpenEye OEToolkits" 1.5.0 "[Lu+3]"
3307LU InChI InChI 1.03 InChI=1S/Lu/q+3
3308LU InChIKey InChI 1.03 PSDMOPINLDTFSZ-UHFFFAOYSA-N
3309#
3310loop_
3311_pdbx_chem_comp_identifier.comp_id
3312_pdbx_chem_comp_identifier.type
3313_pdbx_chem_comp_identifier.program
3314_pdbx_chem_comp_identifier.program_version
3315_pdbx_chem_comp_identifier.identifier
3316LU "SYSTEMATIC NAME" ACDLabs 10.04 lutetium
3317LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "lutetium(+3) cation"
3318#
3319loop_
3320_pdbx_chem_comp_audit.comp_id
3321_pdbx_chem_comp_audit.action_type
3322_pdbx_chem_comp_audit.date
3323_pdbx_chem_comp_audit.processing_site
3324LU "Create component" 1999-07-08 RCSB
3325LU "Modify descriptor" 2011-06-04 RCSB
3326#
3327
3328
3329data_BXX
3330#
3331_chem_comp.id BXX
3332_chem_comp.name beta-D-arabinofuranose
3333_chem_comp.type "D-saccharide, beta linking"
3334_chem_comp.pdbx_type ATOMS
3335_chem_comp.formula "C5 H10 O5"
3336_chem_comp.mon_nstd_parent_comp_id ?
3337_chem_comp.pdbx_synonyms ?
3338_chem_comp.pdbx_formal_charge 0
3339_chem_comp.pdbx_initial_date 2009-06-04
3340_chem_comp.pdbx_modified_date 2019-12-09
3341_chem_comp.pdbx_ambiguous_flag N
3342_chem_comp.pdbx_release_status REL
3343_chem_comp.pdbx_replaced_by ?
3344_chem_comp.pdbx_replaces ?
3345_chem_comp.formula_weight 150.130
3346_chem_comp.one_letter_code ?
3347_chem_comp.three_letter_code BXX
3348_chem_comp.pdbx_model_coordinates_details ?
3349_chem_comp.pdbx_model_coordinates_missing_flag N
3350_chem_comp.pdbx_ideal_coordinates_details Corina
3351_chem_comp.pdbx_ideal_coordinates_missing_flag N
3352_chem_comp.pdbx_model_coordinates_db_code 3HNS
3353_chem_comp.pdbx_subcomponent_list ?
3354_chem_comp.pdbx_processing_site RCSB
3355#
3356loop_
3357_chem_comp_atom.comp_id
3358_chem_comp_atom.atom_id
3359_chem_comp_atom.alt_atom_id
3360_chem_comp_atom.type_symbol
3361_chem_comp_atom.charge
3362_chem_comp_atom.pdbx_align
3363_chem_comp_atom.pdbx_aromatic_flag
3364_chem_comp_atom.pdbx_leaving_atom_flag
3365_chem_comp_atom.pdbx_stereo_config
3366_chem_comp_atom.model_Cartn_x
3367_chem_comp_atom.model_Cartn_y
3368_chem_comp_atom.model_Cartn_z
3369_chem_comp_atom.pdbx_model_Cartn_x_ideal
3370_chem_comp_atom.pdbx_model_Cartn_y_ideal
3371_chem_comp_atom.pdbx_model_Cartn_z_ideal
3372_chem_comp_atom.pdbx_component_atom_id
3373_chem_comp_atom.pdbx_component_comp_id
3374_chem_comp_atom.pdbx_ordinal
3375BXX O2 O2 O 0 1 N N N 12.930 30.799 -3.714 2.104 0.498 -1.141 O2 BXX 1
3376BXX C2 C2 C 0 1 N N S 13.312 31.240 -5.020 1.390 0.596 0.093 C2 BXX 2
3377BXX C1 C1 C 0 1 N N R 12.651 32.596 -5.282 1.104 -0.809 0.666 C1 BXX 3
3378BXX O4 O4 O 0 1 N N N 12.586 32.642 -6.708 -0.222 -1.137 0.197 O4 BXX 4
3379BXX C3 C3 C 0 1 N N S 12.601 30.349 -6.036 -0.014 1.199 -0.141 C3 BXX 5
3380BXX O3 O3 O 0 1 N N N 13.514 29.294 -6.356 -0.192 2.375 0.650 O3 BXX 6
3381BXX C4 C4 C 0 1 N N R 12.640 31.305 -7.224 -0.981 0.085 0.319 C4 BXX 7
3382BXX C5 C5 C 0 1 N N N 11.298 31.071 -7.920 -2.212 0.040 -0.589 C5 BXX 8
3383BXX O5 O5 O 0 1 N N N 11.249 32.043 -8.976 -3.112 -0.966 -0.122 O5 BXX 9
3384BXX HO2 HO2 H 0 1 N Y N 12.845 29.853 -3.711 2.969 0.072 -1.062 HO2 BXX 10
3385BXX H2 H2 H 0 1 N N N 14.410 31.246 -5.092 1.950 1.195 0.811 H2 BXX 11
3386BXX O1 O1 O 0 1 N Y N 11.353 32.678 -4.688 2.056 -1.752 0.168 O51 BXX 12
3387BXX H1 H1 H 0 1 N N N 13.204 33.440 -4.845 1.127 -0.786 1.756 H1 BXX 13
3388BXX H3 H3 H 0 1 N N N 11.623 29.939 -5.744 -0.162 1.424 -1.197 H3 BXX 14
3389BXX HO3 HO3 H 0 1 N Y N 13.716 29.320 -7.284 0.431 3.086 0.444 HO3 BXX 15
3390BXX H4 H4 H 0 1 N N N 13.522 31.162 -7.865 -1.279 0.245 1.355 H4 BXX 16
3391BXX H5 H5 H 0 1 N N N 11.237 30.049 -8.323 -2.710 1.010 -0.574 H5 BXX 17
3392BXX H5A H5A H 0 1 N N N 10.452 31.177 -7.225 -1.903 -0.193 -1.608 H5A BXX 18
3393BXX HO5 HO5 H 0 1 N Y N 11.238 32.917 -8.603 -3.917 -1.051 -0.651 HO5 BXX 19
3394BXX H10 H10 H 0 1 N Y N 11.438 32.696 -3.742 1.925 -2.653 0.495 H10 BXX 20
3395#
3396loop_
3397_chem_comp_bond.comp_id
3398_chem_comp_bond.atom_id_1
3399_chem_comp_bond.atom_id_2
3400_chem_comp_bond.value_order
3401_chem_comp_bond.pdbx_aromatic_flag
3402_chem_comp_bond.pdbx_stereo_config
3403_chem_comp_bond.pdbx_ordinal
3404BXX O2 C2 SING N N 1
3405BXX O2 HO2 SING N N 2
3406BXX C2 C1 SING N N 3
3407BXX C2 C3 SING N N 4
3408BXX C2 H2 SING N N 5
3409BXX C1 O4 SING N N 6
3410BXX C1 O1 SING N N 7
3411BXX C1 H1 SING N N 8
3412BXX O4 C4 SING N N 9
3413BXX C3 O3 SING N N 10
3414BXX C3 C4 SING N N 11
3415BXX C3 H3 SING N N 12
3416BXX O3 HO3 SING N N 13
3417BXX C4 C5 SING N N 14
3418BXX C4 H4 SING N N 15
3419BXX C5 O5 SING N N 16
3420BXX C5 H5 SING N N 17
3421BXX C5 H5A SING N N 18
3422BXX O5 HO5 SING N N 19
3423BXX O1 H10 SING N N 20
3424#
3425loop_
3426_pdbx_chem_comp_descriptor.comp_id
3427_pdbx_chem_comp_descriptor.type
3428_pdbx_chem_comp_descriptor.program
3429_pdbx_chem_comp_descriptor.program_version
3430_pdbx_chem_comp_descriptor.descriptor
3431BXX SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
3432BXX SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O"
3433BXX SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
3434BXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O"
3435BXX SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
3436BXX InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m1/s1"
3437BXX InChIKey InChI 1.03 HMFHBZSHGGEWLO-SQOUGZDYSA-N
3438#
3439loop_
3440_pdbx_chem_comp_identifier.comp_id
3441_pdbx_chem_comp_identifier.type
3442_pdbx_chem_comp_identifier.program
3443_pdbx_chem_comp_identifier.program_version
3444_pdbx_chem_comp_identifier.identifier
3445BXX "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-arabinofuranose
3446BXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"
3447BXX "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DArafb
3448BXX "COMMON NAME" GMML 1.0 b-D-arabinofuranose
3449BXX "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Araf
3450BXX "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
3451#
3452loop_
3453_pdbx_chem_comp_feature.comp_id
3454_pdbx_chem_comp_feature.source
3455_pdbx_chem_comp_feature.type
3456_pdbx_chem_comp_feature.value
3457BXX PDB "CARBOHYDRATE ISOMER" D
3458BXX PDB "CARBOHYDRATE RING" furanose
3459BXX PDB "CARBOHYDRATE ANOMER" beta
3460#
3461loop_
3462_pdbx_chem_comp_audit.comp_id
3463_pdbx_chem_comp_audit.action_type
3464_pdbx_chem_comp_audit.date
3465_pdbx_chem_comp_audit.processing_site
3466BXX "Create component" 2009-06-04 RCSB
3467BXX "Modify descriptor" 2011-06-04 RCSB
3468BXX "Other modification" 2019-08-12 RCSB
3469BXX "Other modification" 2019-12-19 RCSB
3470#
3471
3472
3473data_PB
3474#
3475_chem_comp.id PB
3476_chem_comp.name "LEAD (II) ION"
3477_chem_comp.type NON-POLYMER
3478_chem_comp.pdbx_type HETAI
3479_chem_comp.formula Pb
3480_chem_comp.mon_nstd_parent_comp_id ?
3481_chem_comp.pdbx_synonyms ?
3482_chem_comp.pdbx_formal_charge 2
3483_chem_comp.pdbx_initial_date 1999-07-08
3484_chem_comp.pdbx_modified_date 2011-06-07
3485_chem_comp.pdbx_ambiguous_flag N
3486_chem_comp.pdbx_release_status REL
3487_chem_comp.pdbx_replaced_by ?
3488_chem_comp.pdbx_replaces ?
3489_chem_comp.formula_weight 207.200
3490_chem_comp.one_letter_code ?
3491_chem_comp.three_letter_code PB
3492_chem_comp.pdbx_model_coordinates_details ?
3493_chem_comp.pdbx_model_coordinates_missing_flag N
3494_chem_comp.pdbx_ideal_coordinates_details ?
3495_chem_comp.pdbx_ideal_coordinates_missing_flag N
3496_chem_comp.pdbx_model_coordinates_db_code ?
3497_chem_comp.pdbx_subcomponent_list ?
3498_chem_comp.pdbx_processing_site RCSB
3499#
3500_chem_comp_atom.comp_id PB
3501_chem_comp_atom.atom_id PB
3502_chem_comp_atom.alt_atom_id PB
3503_chem_comp_atom.type_symbol PB
3504_chem_comp_atom.charge 2
3505_chem_comp_atom.pdbx_align 0
3506_chem_comp_atom.pdbx_aromatic_flag N
3507_chem_comp_atom.pdbx_leaving_atom_flag N
3508_chem_comp_atom.pdbx_stereo_config N
3509_chem_comp_atom.model_Cartn_x 0.000
3510_chem_comp_atom.model_Cartn_y 0.000
3511_chem_comp_atom.model_Cartn_z 0.000
3512_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
3513_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
3514_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
3515_chem_comp_atom.pdbx_component_atom_id PB
3516_chem_comp_atom.pdbx_component_comp_id PB
3517_chem_comp_atom.pdbx_ordinal 1
3518#
3519loop_
3520_pdbx_chem_comp_descriptor.comp_id
3521_pdbx_chem_comp_descriptor.type
3522_pdbx_chem_comp_descriptor.program
3523_pdbx_chem_comp_descriptor.program_version
3524_pdbx_chem_comp_descriptor.descriptor
3525PB SMILES ACDLabs 12.01 "Structure should not contain user defined valence"
3526PB InChI InChI 1.03 InChI=1S/Pb/q+2
3527PB InChIKey InChI 1.03 RVPVRDXYQKGNMQ-UHFFFAOYSA-N
3528PB SMILES_CANONICAL CACTVS 3.370 "[Pb++]"
3529PB SMILES CACTVS 3.370 "[Pb++]"
3530PB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[Pb+2]"
3531PB SMILES "OpenEye OEToolkits" 1.7.2 "[Pb+2]"
3532#
3533loop_
3534_pdbx_chem_comp_identifier.comp_id
3535_pdbx_chem_comp_identifier.type
3536_pdbx_chem_comp_identifier.program
3537_pdbx_chem_comp_identifier.program_version
3538_pdbx_chem_comp_identifier.identifier
3539PB "SYSTEMATIC NAME" ACDLabs 12.01 "lead(2+)"
3540PB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "lead(2+)"
3541#
3542loop_
3543_pdbx_chem_comp_audit.comp_id
3544_pdbx_chem_comp_audit.action_type
3545_pdbx_chem_comp_audit.date
3546_pdbx_chem_comp_audit.processing_site
3547PB "Create component" 1999-07-08 RCSB
3548PB "Modify descriptor" 2011-06-04 RCSB
3549PB "Modify name" 2011-06-07 RCSB
3550PB "Modify descriptor" 2011-06-07 RCSB
3551PB "Modify identifier" 2011-06-07 RCSB
3552#
3553
3554
3555data_IOD
3556#
3557_chem_comp.id IOD
3558_chem_comp.name "IODIDE ION"
3559_chem_comp.type NON-POLYMER
3560_chem_comp.pdbx_type HETAI
3561_chem_comp.formula I
3562_chem_comp.mon_nstd_parent_comp_id ?
3563_chem_comp.pdbx_synonyms ?
3564_chem_comp.pdbx_formal_charge -1
3565_chem_comp.pdbx_initial_date 1999-07-08
3566_chem_comp.pdbx_modified_date 2011-06-04
3567_chem_comp.pdbx_ambiguous_flag N
3568_chem_comp.pdbx_release_status REL
3569_chem_comp.pdbx_replaced_by ?
3570_chem_comp.pdbx_replaces IDO
3571_chem_comp.formula_weight 126.904
3572_chem_comp.one_letter_code ?
3573_chem_comp.three_letter_code IOD
3574_chem_comp.pdbx_model_coordinates_details ?
3575_chem_comp.pdbx_model_coordinates_missing_flag N
3576_chem_comp.pdbx_ideal_coordinates_details ?
3577_chem_comp.pdbx_ideal_coordinates_missing_flag N
3578_chem_comp.pdbx_model_coordinates_db_code 1QK0
3579_chem_comp.pdbx_subcomponent_list ?
3580_chem_comp.pdbx_processing_site RCSB
3581#
3582_chem_comp_atom.comp_id IOD
3583_chem_comp_atom.atom_id I
3584_chem_comp_atom.alt_atom_id I
3585_chem_comp_atom.type_symbol I
3586_chem_comp_atom.charge -1
3587_chem_comp_atom.pdbx_align 1
3588_chem_comp_atom.pdbx_aromatic_flag N
3589_chem_comp_atom.pdbx_leaving_atom_flag N
3590_chem_comp_atom.pdbx_stereo_config N
3591_chem_comp_atom.model_Cartn_x 44.827
3592_chem_comp_atom.model_Cartn_y 79.650
3593_chem_comp_atom.model_Cartn_z 79.136
3594_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
3595_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
3596_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
3597_chem_comp_atom.pdbx_component_atom_id I
3598_chem_comp_atom.pdbx_component_comp_id IOD
3599_chem_comp_atom.pdbx_ordinal 1
3600#
3601loop_
3602_pdbx_chem_comp_descriptor.comp_id
3603_pdbx_chem_comp_descriptor.type
3604_pdbx_chem_comp_descriptor.program
3605_pdbx_chem_comp_descriptor.program_version
3606_pdbx_chem_comp_descriptor.descriptor
3607IOD SMILES ACDLabs 10.04 "[I-]"
3608IOD SMILES_CANONICAL CACTVS 3.341 "[I-]"
3609IOD SMILES CACTVS 3.341 "[I-]"
3610IOD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[I-]"
3611IOD SMILES "OpenEye OEToolkits" 1.5.0 "[I-]"
3612IOD InChI InChI 1.03 InChI=1S/HI/h1H/p-1
3613IOD InChIKey InChI 1.03 XMBWDFGMSWQBCA-UHFFFAOYSA-M
3614#
3615loop_
3616_pdbx_chem_comp_identifier.comp_id
3617_pdbx_chem_comp_identifier.type
3618_pdbx_chem_comp_identifier.program
3619_pdbx_chem_comp_identifier.program_version
3620_pdbx_chem_comp_identifier.identifier
3621IOD "SYSTEMATIC NAME" ACDLabs 10.04 iodide
3622IOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 iodide
3623#
3624loop_
3625_pdbx_chem_comp_audit.comp_id
3626_pdbx_chem_comp_audit.action_type
3627_pdbx_chem_comp_audit.date
3628_pdbx_chem_comp_audit.processing_site
3629IOD "Create component" 1999-07-08 RCSB
3630IOD "Modify descriptor" 2011-06-04 RCSB
3631#
3632
3633
3634data_URI
3635#
3636_chem_comp.id URI
3637_chem_comp.name URIDINE
3638_chem_comp.type NON-POLYMER
3639_chem_comp.pdbx_type HETAIN
3640_chem_comp.formula "C9 H12 N2 O6"
3641_chem_comp.mon_nstd_parent_comp_id ?
3642_chem_comp.pdbx_synonyms ?
3643_chem_comp.pdbx_formal_charge 0
3644_chem_comp.pdbx_initial_date 2001-03-08
3645_chem_comp.pdbx_modified_date 2011-06-04
3646_chem_comp.pdbx_ambiguous_flag N
3647_chem_comp.pdbx_release_status REL
3648_chem_comp.pdbx_replaced_by ?
3649_chem_comp.pdbx_replaces ?
3650_chem_comp.formula_weight 244.201
3651_chem_comp.one_letter_code ?
3652_chem_comp.three_letter_code URI
3653_chem_comp.pdbx_model_coordinates_details ?
3654_chem_comp.pdbx_model_coordinates_missing_flag N
3655_chem_comp.pdbx_ideal_coordinates_details ?
3656_chem_comp.pdbx_ideal_coordinates_missing_flag N
3657_chem_comp.pdbx_model_coordinates_db_code 1I5L
3658_chem_comp.pdbx_subcomponent_list ?
3659_chem_comp.pdbx_processing_site RCSB
3660#
3661loop_
3662_chem_comp_atom.comp_id
3663_chem_comp_atom.atom_id
3664_chem_comp_atom.alt_atom_id
3665_chem_comp_atom.type_symbol
3666_chem_comp_atom.charge
3667_chem_comp_atom.pdbx_align
3668_chem_comp_atom.pdbx_aromatic_flag
3669_chem_comp_atom.pdbx_leaving_atom_flag
3670_chem_comp_atom.pdbx_stereo_config
3671_chem_comp_atom.model_Cartn_x
3672_chem_comp_atom.model_Cartn_y
3673_chem_comp_atom.model_Cartn_z
3674_chem_comp_atom.pdbx_model_Cartn_x_ideal
3675_chem_comp_atom.pdbx_model_Cartn_y_ideal
3676_chem_comp_atom.pdbx_model_Cartn_z_ideal
3677_chem_comp_atom.pdbx_component_atom_id
3678_chem_comp_atom.pdbx_component_comp_id
3679_chem_comp_atom.pdbx_ordinal
3680URI N1 N1 N 0 1 N N N 13.859 6.258 12.518 -0.241 0.429 -1.029 N1 URI 1
3681URI C2 C2 C 0 1 N N N 14.153 5.779 11.254 0.482 -0.634 -1.422 C2 URI 2
3682URI N3 N3 N 0 1 N N N 13.320 6.227 10.257 0.743 -0.850 -2.725 N3 URI 3
3683URI C4 C4 C 0 1 N N N 12.238 7.073 10.394 0.289 0.007 -3.661 C4 URI 4
3684URI C5 C5 C 0 1 N N N 11.977 7.497 11.738 -0.468 1.134 -3.260 C5 URI 5
3685URI C6 C6 C 0 1 N N N 12.771 7.080 12.731 -0.720 1.324 -1.947 C6 URI 6
3686URI O2 O2 O 0 1 N N N 15.078 5.010 11.037 0.898 -1.416 -0.590 O2 URI 7
3687URI O4 O4 O 0 1 N N N 11.593 7.395 9.395 0.529 -0.184 -4.839 O4 URI 8
3688URI "C1'" C1* C 0 1 N N R 14.779 5.894 13.607 -0.513 0.636 0.394 "C1'" URI 9
3689URI "C2'" C2* C 0 1 N N R 14.648 6.799 14.833 -1.204 -0.608 1.007 "C2'" URI 10
3690URI "C3'" C3* C 0 1 N N S 14.868 5.842 16.003 -0.831 -0.481 2.508 "C3'" URI 11
3691URI "C4'" C4* C 0 1 N N R 14.500 4.472 15.446 0.409 0.431 2.508 "C4'" URI 12
3692URI "O2'" O2* O 0 1 N N N 15.597 7.844 14.783 -2.620 -0.546 0.828 "O2'" URI 13
3693URI "O3'" O3* O 0 1 N N N 16.275 5.893 16.189 -1.901 0.117 3.240 "O3'" URI 14
3694URI "O4'" O4* O 0 1 N N N 14.513 4.571 14.003 0.719 0.737 1.138 "O4'" URI 15
3695URI "C5'" C5* C 0 1 N N N 13.181 3.891 15.891 1.589 -0.293 3.159 "C5'" URI 16
3696URI "O5'" O5* O 0 1 N N N 13.240 3.291 17.191 2.736 0.558 3.148 "O5'" URI 17
3697URI H3 H3 H 0 1 N N N 13.526 5.896 9.314 1.263 -1.624 -2.991 H3 URI 18
3698URI H5 H5 H 0 1 N N N 11.142 8.162 12.015 -0.841 1.832 -3.995 H5 URI 19
3699URI H6 H6 H 0 1 N N N 12.522 7.422 13.749 -1.296 2.178 -1.623 H6 URI 20
3700URI "H1'" H1* H 0 1 N N N 15.815 6.011 13.212 -1.125 1.526 0.542 "H1'" URI 21
3701URI "H2'" H2* H 0 1 N N N 13.665 7.320 14.910 -0.799 -1.527 0.581 "H2'" URI 22
3702URI "H3'" H3* H 0 1 N N N 14.302 6.063 16.938 -0.585 -1.458 2.924 "H3'" URI 23
3703URI "H4'" H4* H 0 1 N N N 15.258 3.764 15.855 0.193 1.350 3.053 "H4'" URI 24
3704URI "HO2'" *HO2 H 0 0 N N N 15.515 8.406 15.544 -2.988 -1.345 1.229 "HO2'" URI 25
3705URI "HO3'" *HO3 H 0 0 N N N 16.411 5.297 16.916 -1.614 0.170 4.162 "HO3'" URI 26
3706URI "H5'1" 1H5* H 0 0 N N N 12.373 4.658 15.843 1.808 -1.204 2.602 "H5'1" URI 27
3707URI "H5'2" 2H5* H 0 0 N N N 12.791 3.167 15.137 1.336 -0.548 4.188 "H5'2" URI 28
3708URI "HO5'" *HO5 H 0 0 N N N 12.409 2.925 17.471 3.455 0.064 3.567 "HO5'" URI 29
3709#
3710loop_
3711_chem_comp_bond.comp_id
3712_chem_comp_bond.atom_id_1
3713_chem_comp_bond.atom_id_2
3714_chem_comp_bond.value_order
3715_chem_comp_bond.pdbx_aromatic_flag
3716_chem_comp_bond.pdbx_stereo_config
3717_chem_comp_bond.pdbx_ordinal
3718URI N1 C2 SING N N 1
3719URI N1 C6 SING N N 2
3720URI N1 "C1'" SING N N 3
3721URI C2 N3 SING N N 4
3722URI C2 O2 DOUB N N 5
3723URI N3 C4 SING N N 6
3724URI N3 H3 SING N N 7
3725URI C4 C5 SING N N 8
3726URI C4 O4 DOUB N N 9
3727URI C5 C6 DOUB N N 10
3728URI C5 H5 SING N N 11
3729URI C6 H6 SING N N 12
3730URI "C1'" "C2'" SING N N 13
3731URI "C1'" "O4'" SING N N 14
3732URI "C1'" "H1'" SING N N 15
3733URI "C2'" "C3'" SING N N 16
3734URI "C2'" "O2'" SING N N 17
3735URI "C2'" "H2'" SING N N 18
3736URI "C3'" "C4'" SING N N 19
3737URI "C3'" "O3'" SING N N 20
3738URI "C3'" "H3'" SING N N 21
3739URI "C4'" "O4'" SING N N 22
3740URI "C4'" "C5'" SING N N 23
3741URI "C4'" "H4'" SING N N 24
3742URI "O2'" "HO2'" SING N N 25
3743URI "O3'" "HO3'" SING N N 26
3744URI "C5'" "O5'" SING N N 27
3745URI "C5'" "H5'1" SING N N 28
3746URI "C5'" "H5'2" SING N N 29
3747URI "O5'" "HO5'" SING N N 30
3748#
3749loop_
3750_pdbx_chem_comp_descriptor.comp_id
3751_pdbx_chem_comp_descriptor.type
3752_pdbx_chem_comp_descriptor.program
3753_pdbx_chem_comp_descriptor.program_version
3754_pdbx_chem_comp_descriptor.descriptor
3755URI SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CO"
3756URI SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O"
3757URI SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O"
3758URI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O"
3759URI SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O"
3760URI InChI InChI 1.03 "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1"
3761URI InChIKey InChI 1.03 DRTQHJPVMGBUCF-XVFCMESISA-N
3762#
3763loop_
3764_pdbx_chem_comp_identifier.comp_id
3765_pdbx_chem_comp_identifier.type
3766_pdbx_chem_comp_identifier.program
3767_pdbx_chem_comp_identifier.program_version
3768_pdbx_chem_comp_identifier.identifier
3769URI "SYSTEMATIC NAME" ACDLabs 10.04 uridine
3770URI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione"
3771#
3772loop_
3773_pdbx_chem_comp_audit.comp_id
3774_pdbx_chem_comp_audit.action_type
3775_pdbx_chem_comp_audit.date
3776_pdbx_chem_comp_audit.processing_site
3777URI "Create component" 2001-03-08 RCSB
3778URI "Modify descriptor" 2011-06-04 RCSB
3779#
3780
3781
3782data_ARG_LEO2
3783#
3784_chem_comp.id ARG_LEO2
3785_chem_comp.name "L-ARGININE C-TERMINAL DEPROTONATED FRAGMENT"
3786_chem_comp.type "L-PEPTIDE LINKING"
3787_chem_comp.pdbx_type ATOMP
3788_chem_comp.formula "C6 H13 N4 O2"
3789_chem_comp.mon_nstd_parent_comp_id ARG
3790_chem_comp.pdbx_synonyms ?
3791_chem_comp.pdbx_formal_charge -1
3792_chem_comp.pdbx_initial_date 2006-12-20
3793_chem_comp.pdbx_modified_date 2008-04-15
3794_chem_comp.pdbx_ambiguous_flag N
3795_chem_comp.pdbx_release_status REL
3796_chem_comp.pdbx_replaced_by ?
3797_chem_comp.pdbx_replaces ?
3798_chem_comp.formula_weight 173.193
3799_chem_comp.one_letter_code R
3800_chem_comp.three_letter_code ARG
3801_chem_comp.pdbx_model_coordinates_details ?
3802_chem_comp.pdbx_model_coordinates_missing_flag N
3803_chem_comp.pdbx_ideal_coordinates_details Corina
3804_chem_comp.pdbx_ideal_coordinates_missing_flag N
3805_chem_comp.pdbx_model_coordinates_db_code ?
3806_chem_comp.pdbx_processing_site ?
3807#
3808loop_
3809_chem_comp_atom.comp_id
3810_chem_comp_atom.atom_id
3811_chem_comp_atom.alt_atom_id
3812_chem_comp_atom.type_symbol
3813_chem_comp_atom.charge
3814_chem_comp_atom.pdbx_align
3815_chem_comp_atom.pdbx_aromatic_flag
3816_chem_comp_atom.pdbx_leaving_atom_flag
3817_chem_comp_atom.pdbx_stereo_config
3818_chem_comp_atom.model_Cartn_x
3819_chem_comp_atom.model_Cartn_y
3820_chem_comp_atom.model_Cartn_z
3821_chem_comp_atom.pdbx_model_Cartn_x_ideal
3822_chem_comp_atom.pdbx_model_Cartn_y_ideal
3823_chem_comp_atom.pdbx_model_Cartn_z_ideal
3824_chem_comp_atom.pdbx_ordinal
3825ARG_LEO2 N N N -1 1 N N N 69.812 14.685 89.810 2.380 1.750 -0.358 1
3826ARG_LEO2 CA CA C 0 1 N N S 70.052 14.573 91.280 2.309 0.480 0.377 2
3827ARG_LEO2 C C C 0 1 N N N 71.542 14.389 91.604 3.544 -0.335 0.093 3
3828ARG_LEO2 O O O 0 1 N N N 72.354 14.342 90.659 3.774 -1.341 0.742 4
3829ARG_LEO2 CB CB C 0 1 N N N 69.227 13.419 91.854 1.070 -0.299 -0.069 5
3830ARG_LEO2 CG CG C 0 1 N N N 67.722 13.607 91.686 -0.189 0.472 0.332 6
3831ARG_LEO2 CD CD C 0 1 N N N 66.952 12.344 92.045 -1.428 -0.307 -0.114 7
3832ARG_LEO2 NE NE N 0 1 N N N 67.307 11.224 91.178 -2.634 0.431 0.270 8
3833ARG_LEO2 CZ CZ C 0 1 N N N 66.932 9.966 91.380 -3.869 -0.075 -0.027 9
3834ARG_LEO2 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 -3.976 -1.240 -0.665 10
3835ARG_LEO2 NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 -4.965 0.596 0.322 11
3836ARG_LEO2 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 4.314 0.012 -0.787 12
3837ARG_LEO2 H H H 0 1 N N N 68.828 14.710 89.633 2.440 1.589 -1.352 13
3838ARG_LEO2 HA HA H 0 1 N N N 69.733 15.515 91.750 2.245 0.682 1.446 14
3839ARG_LEO2 HB2 1HB H 0 1 N N N 69.518 12.496 91.331 1.090 -0.425 -1.151 15
3840ARG_LEO2 HB3 2HB H 0 1 N N N 69.432 13.376 92.934 1.065 -1.278 0.410 16
3841ARG_LEO2 HG2 1HG H 0 1 N N N 67.392 14.422 92.348 -0.209 0.597 1.415 17
3842ARG_LEO2 HG3 2HG H 0 1 N N N 67.521 13.844 90.631 -0.184 1.451 -0.147 18
3843ARG_LEO2 HD2 1HD H 0 1 N N N 67.187 12.072 93.085 -1.408 -0.433 -1.196 19
3844ARG_LEO2 HD3 2HD H 0 1 N N N 65.879 12.549 91.916 -1.433 -1.286 0.365 20
3845ARG_LEO2 HE HE H 0 1 N N N 67.872 11.418 90.376 -2.556 1.279 0.735 21
3846ARG_LEO2 HH11 1HH1 H 0 0 N N N 65.980 8.670 92.434 -3.178 -1.728 -0.919 22
3847ARG_LEO2 HH12 2HH1 H 0 0 N N N 65.846 10.305 93.101 -4.852 -1.599 -0.875 23
3848ARG_LEO2 HH21 1HH2 H 0 0 N N N 67.914 9.398 89.827 -4.887 1.444 0.787 24
3849ARG_LEO2 HH22 2HH2 H 0 0 N N N 67.116 8.046 90.645 -5.842 0.237 0.112 25
3850#
3851loop_
3852_chem_comp_bond.comp_id
3853_chem_comp_bond.atom_id_1
3854_chem_comp_bond.atom_id_2
3855_chem_comp_bond.value_order
3856_chem_comp_bond.pdbx_aromatic_flag
3857_chem_comp_bond.pdbx_stereo_config
3858_chem_comp_bond.pdbx_ordinal
3859ARG_LEO2 N CA SING N N 1
3860ARG_LEO2 N H SING N N 2
3861ARG_LEO2 CA C SING N N 3
3862ARG_LEO2 CA CB SING N N 4
3863ARG_LEO2 CA HA SING N N 5
3864ARG_LEO2 C O DOUB N N 6
3865ARG_LEO2 C OXT SING N N 7
3866ARG_LEO2 CB CG SING N N 8
3867ARG_LEO2 CB HB2 SING N N 9
3868ARG_LEO2 CB HB3 SING N N 10
3869ARG_LEO2 CG CD SING N N 11
3870ARG_LEO2 CG HG2 SING N N 12
3871ARG_LEO2 CG HG3 SING N N 13
3872ARG_LEO2 CD NE SING N N 14
3873ARG_LEO2 CD HD2 SING N N 15
3874ARG_LEO2 CD HD3 SING N N 16
3875ARG_LEO2 NE CZ SING N N 17
3876ARG_LEO2 NE HE SING N N 18
3877ARG_LEO2 CZ NH1 SING N N 19
3878ARG_LEO2 CZ NH2 DOUB N N 20
3879ARG_LEO2 NH1 HH11 SING N N 21
3880ARG_LEO2 NH1 HH12 SING N N 22
3881ARG_LEO2 NH2 HH21 SING N N 23
3882ARG_LEO2 NH2 HH22 SING N N 24
3883#
3884loop_
3885_pdbx_chem_comp_descriptor.comp_id
3886_pdbx_chem_comp_descriptor.type
3887_pdbx_chem_comp_descriptor.program
3888_pdbx_chem_comp_descriptor.program_version
3889_pdbx_chem_comp_descriptor.descriptor
3890ARG_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CCCNC(\N)=[NH2+]
3891ARG_LEO2 InChI InChI 1.01 InChI=1/C6H13N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4,7H,1-3H2,(H,11,12)(H4,8,9,10)/q-1/t4-/m0/s1
3892ARG_LEO2 SMILES_CANONICAL CACTVS 3.341 NC(=[NH2+])NCCC[C@H]([NH-])C([O-])=O
3893ARG_LEO2 SMILES CACTVS 3.341 NC(=[NH2+])NCCC[CH]([NH-])C([O-])=O
3894ARG_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](C(=O)[O-])[NH-])CNC(=[NH2+])N
3895ARG_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(C(=O)[O-])[NH-])CNC(=[NH2+])N
3896#
3897loop_
3898_pdbx_chem_comp_identifier.comp_id
3899_pdbx_chem_comp_identifier.type
3900_pdbx_chem_comp_identifier.program
3901_pdbx_chem_comp_identifier.program_version
3902_pdbx_chem_comp_identifier.identifier
3903ARG_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-5-{[amino(iminio)methyl]amino}-2-azanidylpentanoate
3904ARG_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azanidyl-pentanoate
3905#
3906
3907
3908data_SER_LSN3
3909#
3910_chem_comp.id SER_LSN3
3911_chem_comp.name "L-SERINE N-TERMINAL PROTONATED FRAGMENT"
3912_chem_comp.type "L-PEPTIDE LINKING"
3913_chem_comp.pdbx_type ATOMP
3914_chem_comp.formula "C3 H7 N O2"
3915_chem_comp.mon_nstd_parent_comp_id SER
3916_chem_comp.pdbx_synonyms ?
3917_chem_comp.pdbx_formal_charge 0
3918_chem_comp.pdbx_initial_date 2006-12-20
3919_chem_comp.pdbx_modified_date 2008-04-15
3920_chem_comp.pdbx_ambiguous_flag N
3921_chem_comp.pdbx_release_status REL
3922_chem_comp.pdbx_replaced_by ?
3923_chem_comp.pdbx_replaces ?
3924_chem_comp.formula_weight 89.093
3925_chem_comp.one_letter_code S
3926_chem_comp.three_letter_code SER
3927_chem_comp.pdbx_model_coordinates_details ?
3928_chem_comp.pdbx_model_coordinates_missing_flag N
3929_chem_comp.pdbx_ideal_coordinates_details Corina
3930_chem_comp.pdbx_ideal_coordinates_missing_flag N
3931_chem_comp.pdbx_model_coordinates_db_code ?
3932_chem_comp.pdbx_processing_site ?
3933#
3934loop_
3935_chem_comp_atom.comp_id
3936_chem_comp_atom.atom_id
3937_chem_comp_atom.alt_atom_id
3938_chem_comp_atom.type_symbol
3939_chem_comp_atom.charge
3940_chem_comp_atom.pdbx_align
3941_chem_comp_atom.pdbx_aromatic_flag
3942_chem_comp_atom.pdbx_leaving_atom_flag
3943_chem_comp_atom.pdbx_stereo_config
3944_chem_comp_atom.model_Cartn_x
3945_chem_comp_atom.model_Cartn_y
3946_chem_comp_atom.model_Cartn_z
3947_chem_comp_atom.pdbx_model_Cartn_x_ideal
3948_chem_comp_atom.pdbx_model_Cartn_y_ideal
3949_chem_comp_atom.pdbx_model_Cartn_z_ideal
3950_chem_comp_atom.pdbx_ordinal
3951SER_LSN3 N N N 1 1 N N N 88.198 -7.658 -9.979 0.079 1.419 -0.160 1
3952SER_LSN3 CA CA C 0 1 N N S 87.782 -7.276 -11.358 0.072 0.015 0.276 2
3953SER_LSN3 C C C -1 1 N N N 88.571 -6.062 -11.818 1.328 -0.666 -0.204 3
3954SER_LSN3 O O O 0 1 N N N 89.008 -5.296 -10.944 2.408 -0.257 0.147 4
3955SER_LSN3 CB CB C 0 1 N N N 86.286 -6.966 -11.391 -1.150 -0.694 -0.312 5
3956SER_LSN3 OG OG O 0 1 N N N 85.543 -8.096 -10.989 -2.341 -0.123 0.234 6
3957SER_LSN3 HA HA H 0 1 N N N 87.986 -8.118 -12.036 0.028 -0.027 1.364 7
3958SER_LSN3 HB2 1HB H 0 1 N N N 86.074 -6.132 -10.706 -1.153 -0.575 -1.395 8
3959SER_LSN3 HB3 2HB H 0 1 N N N 85.999 -6.695 -12.418 -1.108 -1.755 -0.063 9
3960SER_LSN3 HG HG H 0 1 N N N 85.376 -8.650 -11.742 -3.156 -0.526 -0.095 10
3961SER_LSN3 H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 0.885 1.887 0.228 11
3962SER_LSN3 H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 0.119 1.458 -1.167 12
3963SER_LSN3 H3 H3 H 0 1 N N N 87.779 -8.533 -9.735 -0.762 1.875 0.162 13
3964#
3965loop_
3966_chem_comp_bond.comp_id
3967_chem_comp_bond.atom_id_1
3968_chem_comp_bond.atom_id_2
3969_chem_comp_bond.value_order
3970_chem_comp_bond.pdbx_aromatic_flag
3971_chem_comp_bond.pdbx_stereo_config
3972_chem_comp_bond.pdbx_ordinal
3973SER_LSN3 N CA SING N N 1
3974SER_LSN3 CA C SING N N 2
3975SER_LSN3 CA CB SING N N 3
3976SER_LSN3 CA HA SING N N 4
3977SER_LSN3 C O DOUB N N 5
3978SER_LSN3 CB OG SING N N 6
3979SER_LSN3 CB HB2 SING N N 7
3980SER_LSN3 CB HB3 SING N N 8
3981SER_LSN3 OG HG SING N N 9
3982SER_LSN3 H1 N SING N N 10
3983SER_LSN3 H2 N SING N N 11
3984SER_LSN3 H3 N SING N N 12
3985#
3986loop_
3987_pdbx_chem_comp_descriptor.comp_id
3988_pdbx_chem_comp_descriptor.type
3989_pdbx_chem_comp_descriptor.program
3990_pdbx_chem_comp_descriptor.program_version
3991_pdbx_chem_comp_descriptor.descriptor
3992SER_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CO
3993SER_LSN3 InChI InChI 1.01 InChI=1/C3H6NO2/c4-3(1-5)2-6/h3,5H,1,4H2/q-1/p+1/t3-/m0/s1
3994SER_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CO)[C-]=O
3995SER_LSN3 SMILES CACTVS 3.341 [NH3+][CH](CO)[C-]=O
3996SER_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH3+])O
3997SER_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH3+])O
3998#
3999loop_
4000_pdbx_chem_comp_identifier.comp_id
4001_pdbx_chem_comp_identifier.type
4002_pdbx_chem_comp_identifier.program
4003_pdbx_chem_comp_identifier.program_version
4004_pdbx_chem_comp_identifier.identifier
4005SER_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-hydroxy-1-oxopropan-1-ide
4006SER_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-hydroxy-3-oxo-propan-2-yl]azanium
4007#
4008
4009
4010data_HIS_LSN3_DHD1
4011#
4012_chem_comp.id HIS_LSN3_DHD1
4013_chem_comp.name "L-HISTIDINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1"
4014_chem_comp.type "L-PEPTIDE LINKING"
4015_chem_comp.pdbx_type ATOMP
4016_chem_comp.formula "C6 H9 N3 O"
4017_chem_comp.mon_nstd_parent_comp_id HIS
4018_chem_comp.pdbx_synonyms ?
4019_chem_comp.pdbx_formal_charge 0
4020_chem_comp.pdbx_initial_date 2006-12-22
4021_chem_comp.pdbx_modified_date 2008-04-15
4022_chem_comp.pdbx_ambiguous_flag N
4023_chem_comp.pdbx_release_status REL
4024_chem_comp.pdbx_replaced_by ?
4025_chem_comp.pdbx_replaces ?
4026_chem_comp.formula_weight 139.155
4027_chem_comp.one_letter_code H
4028_chem_comp.three_letter_code HIS
4029_chem_comp.pdbx_model_coordinates_details ?
4030_chem_comp.pdbx_model_coordinates_missing_flag N
4031_chem_comp.pdbx_ideal_coordinates_details Corina
4032_chem_comp.pdbx_ideal_coordinates_missing_flag N
4033_chem_comp.pdbx_model_coordinates_db_code ?
4034_chem_comp.pdbx_processing_site ?
4035#
4036loop_
4037_chem_comp_atom.comp_id
4038_chem_comp_atom.atom_id
4039_chem_comp_atom.alt_atom_id
4040_chem_comp_atom.type_symbol
4041_chem_comp_atom.charge
4042_chem_comp_atom.pdbx_align
4043_chem_comp_atom.pdbx_aromatic_flag
4044_chem_comp_atom.pdbx_leaving_atom_flag
4045_chem_comp_atom.pdbx_stereo_config
4046_chem_comp_atom.model_Cartn_x
4047_chem_comp_atom.model_Cartn_y
4048_chem_comp_atom.model_Cartn_z
4049_chem_comp_atom.pdbx_model_Cartn_x_ideal
4050_chem_comp_atom.pdbx_model_Cartn_y_ideal
4051_chem_comp_atom.pdbx_model_Cartn_z_ideal
4052_chem_comp_atom.pdbx_ordinal
4053HIS_LSN3_DHD1 N N N 1 1 N N N 33.472 42.685 -4.610 1.334 0.665 1.233 1
4054HIS_LSN3_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.425 -0.167 0.025 2
4055HIS_LSN3_DHD1 C C C -1 1 N N N 33.773 42.279 -7.040 2.808 -0.050 -0.562 3
4056HIS_LSN3_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 3.771 -0.376 0.090 4
4057HIS_LSN3_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.394 0.308 -1.000 5
4058HIS_LSN3_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -0.994 0.077 -0.461 6
4059HIS_LSN3_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 -1.486 -1.092 -0.023 7
4060HIS_LSN3_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.957 1.009 -0.327 8
4061HIS_LSN3_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -2.718 -0.921 0.371 9
4062HIS_LSN3_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 -3.051 0.376 0.198 10
4063HIS_LSN3_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 1.227 -1.207 0.285 11
4064HIS_LSN3_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.536 1.371 -1.193 12
4065HIS_LSN3_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.520 -0.250 -1.928 13
4066HIS_LSN3_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.880 2.055 -0.585 14
4067HIS_LSN3_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.363 -1.689 0.771 15
4068HIS_LSN3_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 -3.905 0.784 0.410 16
4069HIS_LSN3_DHD1 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 1.517 1.628 0.992 17
4070HIS_LSN3_DHD1 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 0.408 0.587 1.626 18
4071HIS_LSN3_DHD1 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 2.014 0.352 1.909 19
4072#
4073loop_
4074_chem_comp_bond.comp_id
4075_chem_comp_bond.atom_id_1
4076_chem_comp_bond.atom_id_2
4077_chem_comp_bond.value_order
4078_chem_comp_bond.pdbx_aromatic_flag
4079_chem_comp_bond.pdbx_stereo_config
4080_chem_comp_bond.pdbx_ordinal
4081HIS_LSN3_DHD1 N CA SING N N 1
4082HIS_LSN3_DHD1 CA C SING N N 2
4083HIS_LSN3_DHD1 CA CB SING N N 3
4084HIS_LSN3_DHD1 CA HA SING N N 4
4085HIS_LSN3_DHD1 C O DOUB N N 5
4086HIS_LSN3_DHD1 CB CG SING N N 6
4087HIS_LSN3_DHD1 CB HB2 SING N N 7
4088HIS_LSN3_DHD1 CB HB3 SING N N 8
4089HIS_LSN3_DHD1 CG ND1 SING Y N 9
4090HIS_LSN3_DHD1 CG CD2 DOUB Y N 10
4091HIS_LSN3_DHD1 ND1 CE1 DOUB Y N 11
4092HIS_LSN3_DHD1 CD2 NE2 SING Y N 12
4093HIS_LSN3_DHD1 CD2 HD2 SING N N 13
4094HIS_LSN3_DHD1 CE1 NE2 SING Y N 14
4095HIS_LSN3_DHD1 CE1 HE1 SING N N 15
4096HIS_LSN3_DHD1 NE2 HE2 SING N N 16
4097HIS_LSN3_DHD1 H1 N SING N N 17
4098HIS_LSN3_DHD1 H2 N SING N N 18
4099HIS_LSN3_DHD1 H3 N SING N N 19
4100#
4101loop_
4102_pdbx_chem_comp_descriptor.comp_id
4103_pdbx_chem_comp_descriptor.type
4104_pdbx_chem_comp_descriptor.program
4105_pdbx_chem_comp_descriptor.program_version
4106_pdbx_chem_comp_descriptor.descriptor
4107HIS_LSN3_DHD1 SMILES ACDLabs 10.04 O=[C-]C(Cc1ncnc1)[NH3+]
4108HIS_LSN3_DHD1 InChI InChI 1.01 InChI=1/C6H8N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5H,1,7H2,(H,8,9)/q-1/p+1/t5-/m0/s1
4109HIS_LSN3_DHD1 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[nH]cn1)[C-]=O
4110HIS_LSN3_DHD1 SMILES CACTVS 3.341 [NH3+][CH](Cc1c[nH]cn1)[C-]=O
4111HIS_LSN3_DHD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)C[C@@H]([C-]=O)[NH3+]
4112HIS_LSN3_DHD1 SMILES "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)CC([C-]=O)[NH3+]
4113#
4114loop_
4115_pdbx_chem_comp_identifier.comp_id
4116_pdbx_chem_comp_identifier.type
4117_pdbx_chem_comp_identifier.program
4118_pdbx_chem_comp_identifier.program_version
4119_pdbx_chem_comp_identifier.identifier
4120HIS_LSN3_DHD1 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(1H-imidazol-4-yl)-1-oxopropan-1-ide
4121HIS_LSN3_DHD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]azanium
4122#
4123
4124
4125data_BDP
4126#
4127_chem_comp.id BDP
4128_chem_comp.name "BETA-D-GLUCOPYRANURONIC ACID"
4129_chem_comp.type "D-saccharide, beta linking"
4130_chem_comp.pdbx_type ATOMS
4131_chem_comp.formula "C6 H10 O7"
4132_chem_comp.mon_nstd_parent_comp_id ?
4133_chem_comp.pdbx_synonyms "D-GLUCURONIC ACID"
4134_chem_comp.pdbx_formal_charge 0
4135_chem_comp.pdbx_initial_date 2001-11-26
4136_chem_comp.pdbx_modified_date 2019-12-09
4137_chem_comp.pdbx_ambiguous_flag N
4138_chem_comp.pdbx_release_status REL
4139_chem_comp.pdbx_replaced_by ?
4140_chem_comp.pdbx_replaces ?
4141_chem_comp.formula_weight 194.139
4142_chem_comp.one_letter_code ?
4143_chem_comp.three_letter_code BDP
4144_chem_comp.pdbx_model_coordinates_details ?
4145_chem_comp.pdbx_model_coordinates_missing_flag N
4146_chem_comp.pdbx_ideal_coordinates_details Corina
4147_chem_comp.pdbx_ideal_coordinates_missing_flag N
4148_chem_comp.pdbx_model_coordinates_db_code 1GQK
4149_chem_comp.pdbx_subcomponent_list ?
4150_chem_comp.pdbx_processing_site EBI
4151#
4152loop_
4153_chem_comp_atom.comp_id
4154_chem_comp_atom.atom_id
4155_chem_comp_atom.alt_atom_id
4156_chem_comp_atom.type_symbol
4157_chem_comp_atom.charge
4158_chem_comp_atom.pdbx_align
4159_chem_comp_atom.pdbx_aromatic_flag
4160_chem_comp_atom.pdbx_leaving_atom_flag
4161_chem_comp_atom.pdbx_stereo_config
4162_chem_comp_atom.model_Cartn_x
4163_chem_comp_atom.model_Cartn_y
4164_chem_comp_atom.model_Cartn_z
4165_chem_comp_atom.pdbx_model_Cartn_x_ideal
4166_chem_comp_atom.pdbx_model_Cartn_y_ideal
4167_chem_comp_atom.pdbx_model_Cartn_z_ideal
4168_chem_comp_atom.pdbx_component_atom_id
4169_chem_comp_atom.pdbx_component_comp_id
4170_chem_comp_atom.pdbx_ordinal
4171BDP C1 C1 C 0 1 N N R 8.748 -11.725 3.342 -1.248 1.252 0.387 C1 BDP 1
4172BDP C2 C2 C 0 1 N N R 9.125 -11.206 4.727 -1.851 -0.001 -0.255 C2 BDP 2
4173BDP C3 C3 C 0 1 N N S 8.484 -11.996 5.851 -1.037 -1.226 0.173 C3 BDP 3
4174BDP C4 C4 C 0 1 N N S 6.984 -12.052 5.582 0.427 -1.017 -0.224 C4 BDP 4
4175BDP C5 C5 C 0 1 N N S 6.755 -12.709 4.238 0.942 0.275 0.417 C5 BDP 5
4176BDP C6 C6 C 0 1 N N N 5.298 -12.692 3.781 2.364 0.519 -0.016 C6 BDP 6
4177BDP O2 O2 O 0 1 N N N 10.540 -11.232 4.784 -3.205 -0.153 0.174 O2 BDP 7
4178BDP O3 O3 O 0 1 N N N 8.730 -11.292 7.057 -1.548 -2.390 -0.480 O3 BDP 8
4179BDP O4 O4 O 0 1 N N N 6.322 -12.815 6.554 1.209 -2.121 0.235 O4 BDP 9
4180BDP O5 O5 O 0 1 N N N 7.382 -11.957 3.235 0.123 1.370 0.002 O5 BDP 10
4181BDP O6A O6A O 0 1 N N N 4.562 -13.559 4.253 2.632 1.482 -0.695 O6A BDP 11
4182BDP O1 O1 O 0 1 N Y N 8.947 -10.588 2.508 -1.968 2.406 -0.053 O1 BDP 12
4183BDP O6B O6B O 0 1 N N N 4.954 -11.847 2.932 3.334 -0.333 0.352 O6B BDP 13
4184BDP H1 H1 H 0 1 N N N 9.311 -12.642 3.111 -1.316 1.173 1.472 H1 BDP 14
4185BDP H2 H2 H 0 1 N N N 8.743 -10.185 4.873 -1.820 0.096 -1.341 H2 BDP 15
4186BDP H3 H3 H 0 1 N N N 8.887 -13.017 5.921 -1.108 -1.351 1.253 H3 BDP 16
4187BDP H4 H4 H 0 1 N N N 6.591 -11.025 5.602 0.504 -0.941 -1.308 H4 BDP 17
4188BDP H5 H5 H 0 1 N N N 7.127 -13.736 4.371 0.903 0.183 1.503 H5 BDP 18
4189BDP HB HB H 0 1 N Y N 10.829 -10.916 5.632 -3.778 0.591 -0.060 HB BDP 19
4190BDP HC HC H 0 1 N Y N 8.340 -11.763 7.784 -2.474 -2.579 -0.279 HC BDP 20
4191BDP HD HD H 0 1 N Y N 5.590 -13.271 6.155 2.149 -2.055 0.018 HD BDP 21
4192BDP HA HA H 0 1 N Y N 8.735 -10.813 1.610 -1.640 3.237 0.315 HA BDP 22
4193BDP H6B H6B H 0 1 N N N 4.040 -11.977 2.708 4.231 -0.135 0.050 H6B BDP 23
4194#
4195loop_
4196_chem_comp_bond.comp_id
4197_chem_comp_bond.atom_id_1
4198_chem_comp_bond.atom_id_2
4199_chem_comp_bond.value_order
4200_chem_comp_bond.pdbx_aromatic_flag
4201_chem_comp_bond.pdbx_stereo_config
4202_chem_comp_bond.pdbx_ordinal
4203BDP C1 C2 SING N N 1
4204BDP C1 O5 SING N N 2
4205BDP C1 O1 SING N N 3
4206BDP C1 H1 SING N N 4
4207BDP C2 C3 SING N N 5
4208BDP C2 O2 SING N N 6
4209BDP C2 H2 SING N N 7
4210BDP C3 C4 SING N N 8
4211BDP C3 O3 SING N N 9
4212BDP C3 H3 SING N N 10
4213BDP C4 C5 SING N N 11
4214BDP C4 O4 SING N N 12
4215BDP C4 H4 SING N N 13
4216BDP C5 C6 SING N N 14
4217BDP C5 O5 SING N N 15
4218BDP C5 H5 SING N N 16
4219BDP C6 O6A DOUB N N 17
4220BDP C6 O6B SING N N 18
4221BDP O2 HB SING N N 19
4222BDP O3 HC SING N N 20
4223BDP O4 HD SING N N 21
4224BDP O1 HA SING N N 22
4225BDP O6B H6B SING N N 23
4226#
4227loop_
4228_pdbx_chem_comp_descriptor.comp_id
4229_pdbx_chem_comp_descriptor.type
4230_pdbx_chem_comp_descriptor.program
4231_pdbx_chem_comp_descriptor.program_version
4232_pdbx_chem_comp_descriptor.descriptor
4233BDP SMILES ACDLabs 12.01 "O=C(O)C1OC(O)C(O)C(O)C1O"
4234BDP SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"
4235BDP SMILES CACTVS 3.370 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O"
4236BDP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O"
4237BDP SMILES "OpenEye OEToolkits" 1.7.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O"
4238BDP InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1"
4239BDP InChIKey InChI 1.03 AEMOLEFTQBMNLQ-QIUUJYRFSA-N
4240#
4241loop_
4242_pdbx_chem_comp_identifier.comp_id
4243_pdbx_chem_comp_identifier.type
4244_pdbx_chem_comp_identifier.program
4245_pdbx_chem_comp_identifier.program_version
4246_pdbx_chem_comp_identifier.identifier
4247BDP "SYSTEMATIC NAME" ACDLabs 12.01 "beta-D-glucopyranuronic acid"
4248BDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid"
4249BDP "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpAb
4250BDP "COMMON NAME" GMML 1.0 "b-D-glucopyranuronic acid"
4251BDP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpA
4252BDP "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcA
4253#
4254loop_
4255_pdbx_chem_comp_feature.comp_id
4256_pdbx_chem_comp_feature.source
4257_pdbx_chem_comp_feature.type
4258_pdbx_chem_comp_feature.value
4259BDP PDB "CARBOHYDRATE ISOMER" D
4260BDP PDB "CARBOHYDRATE RING" pyranose
4261BDP PDB "CARBOHYDRATE ANOMER" beta
4262#
4263loop_
4264_pdbx_chem_comp_audit.comp_id
4265_pdbx_chem_comp_audit.action_type
4266_pdbx_chem_comp_audit.date
4267_pdbx_chem_comp_audit.processing_site
4268BDP "Create component" 2001-11-26 EBI
4269BDP "Modify descriptor" 2011-06-04 RCSB
4270BDP "Other modification" 2019-08-12 RCSB
4271BDP "Other modification" 2019-12-19 RCSB
4272#
4273
4274
4275data_LEU_LL
4276#
4277_chem_comp.id LEU_LL
4278_chem_comp.name "L-LEUCINE - LINKING EMBEDDED FRAGMENT"
4279_chem_comp.type "L-PEPTIDE LINKING"
4280_chem_comp.pdbx_type ATOMP
4281_chem_comp.formula "C6 H11 N O"
4282_chem_comp.mon_nstd_parent_comp_id LEU
4283_chem_comp.pdbx_synonyms ?
4284_chem_comp.pdbx_formal_charge -2
4285_chem_comp.pdbx_initial_date 2006-12-20
4286_chem_comp.pdbx_modified_date 2008-04-15
4287_chem_comp.pdbx_ambiguous_flag N
4288_chem_comp.pdbx_release_status REL
4289_chem_comp.pdbx_replaced_by ?
4290_chem_comp.pdbx_replaces ?
4291_chem_comp.formula_weight 113.158
4292_chem_comp.one_letter_code L
4293_chem_comp.three_letter_code LEU
4294_chem_comp.pdbx_model_coordinates_details ?
4295_chem_comp.pdbx_model_coordinates_missing_flag N
4296_chem_comp.pdbx_ideal_coordinates_details Corina
4297_chem_comp.pdbx_ideal_coordinates_missing_flag N
4298_chem_comp.pdbx_model_coordinates_db_code ?
4299_chem_comp.pdbx_processing_site ?
4300#
4301loop_
4302_chem_comp_atom.comp_id
4303_chem_comp_atom.atom_id
4304_chem_comp_atom.alt_atom_id
4305_chem_comp_atom.type_symbol
4306_chem_comp_atom.charge
4307_chem_comp_atom.pdbx_align
4308_chem_comp_atom.pdbx_aromatic_flag
4309_chem_comp_atom.pdbx_leaving_atom_flag
4310_chem_comp_atom.pdbx_stereo_config
4311_chem_comp_atom.model_Cartn_x
4312_chem_comp_atom.model_Cartn_y
4313_chem_comp_atom.model_Cartn_z
4314_chem_comp_atom.pdbx_model_Cartn_x_ideal
4315_chem_comp_atom.pdbx_model_Cartn_y_ideal
4316_chem_comp_atom.pdbx_model_Cartn_z_ideal
4317_chem_comp_atom.pdbx_ordinal
4318LEU_LL N N N -1 1 N N N 16.293 15.907 52.123 0.980 0.321 1.488 1
4319LEU_LL CA CA C 0 1 N N S 15.121 16.772 51.804 0.817 -0.153 0.107 2
4320LEU_LL C C C -1 1 N N N 13.865 15.975 51.517 2.042 0.207 -0.695 3
4321LEU_LL O O O 0 1 N N N 12.808 16.576 51.643 3.124 -0.215 -0.367 4
4322LEU_LL CB CB C 0 1 N N N 15.395 17.657 50.575 -0.414 0.508 -0.517 5
4323LEU_LL CG CG C 0 1 N N N 16.407 18.798 50.632 -1.671 0.043 0.221 6
4324LEU_LL CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 -2.887 0.797 -0.320 7
4325LEU_LL CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 -1.863 -1.459 0.004 8
4326LEU_LL H H H 0 1 N N N 16.803 15.713 51.285 1.101 1.322 1.515 9
4327LEU_LL HA HA H 0 1 N N N 14.965 17.388 52.702 0.688 -1.235 0.107 10
4328LEU_LL HB2 1HB H 0 1 N N N 15.758 16.975 49.792 -0.325 1.591 -0.436 11
4329LEU_LL HB3 2HB H 0 1 N N N 14.439 18.181 50.430 -0.484 0.226 -1.567 12
4330LEU_LL HG HG H 0 1 N N N 16.152 19.612 49.937 -1.562 0.245 1.287 13
4331LEU_LL HD11 1HD1 H 0 0 N N N 16.396 18.579 52.803 -2.996 0.595 -1.385 14
4332LEU_LL HD12 2HD1 H 0 0 N N N 17.294 20.017 52.209 -3.783 0.466 0.206 15
4333LEU_LL HD13 3HD1 H 0 0 N N N 15.498 20.012 52.199 -2.750 1.867 -0.165 16
4334LEU_LL HD21 1HD2 H 0 0 N N N 17.818 18.116 49.118 -1.972 -1.661 -1.061 17
4335LEU_LL HD22 2HD2 H 0 0 N N N 18.576 18.956 50.513 -0.997 -1.996 0.389 18
4336LEU_LL HD23 3HD2 H 0 0 N N N 17.965 17.277 50.699 -2.759 -1.790 0.530 19
4337#
4338loop_
4339_chem_comp_bond.comp_id
4340_chem_comp_bond.atom_id_1
4341_chem_comp_bond.atom_id_2
4342_chem_comp_bond.value_order
4343_chem_comp_bond.pdbx_aromatic_flag
4344_chem_comp_bond.pdbx_stereo_config
4345_chem_comp_bond.pdbx_ordinal
4346LEU_LL N CA SING N N 1
4347LEU_LL N H SING N N 2
4348LEU_LL CA C SING N N 3
4349LEU_LL CA CB SING N N 4
4350LEU_LL CA HA SING N N 5
4351LEU_LL C O DOUB N N 6
4352LEU_LL CB CG SING N N 7
4353LEU_LL CB HB2 SING N N 8
4354LEU_LL CB HB3 SING N N 9
4355LEU_LL CG CD1 SING N N 10
4356LEU_LL CG CD2 SING N N 11
4357LEU_LL CG HG SING N N 12
4358LEU_LL CD1 HD11 SING N N 13
4359LEU_LL CD1 HD12 SING N N 14
4360LEU_LL CD1 HD13 SING N N 15
4361LEU_LL CD2 HD21 SING N N 16
4362LEU_LL CD2 HD22 SING N N 17
4363LEU_LL CD2 HD23 SING N N 18
4364#
4365loop_
4366_pdbx_chem_comp_descriptor.comp_id
4367_pdbx_chem_comp_descriptor.type
4368_pdbx_chem_comp_descriptor.program
4369_pdbx_chem_comp_descriptor.program_version
4370_pdbx_chem_comp_descriptor.descriptor
4371LEU_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CC(C)C
4372LEU_LL InChI InChI 1.01 InChI=1/C6H11NO/c1-5(2)3-6(7)4-8/h5-7H,3H2,1-2H3/q-2/t6-/m0/s1
4373LEU_LL SMILES_CANONICAL CACTVS 3.341 CC(C)C[C@H]([NH-])[C-]=O
4374LEU_LL SMILES CACTVS 3.341 CC(C)C[CH]([NH-])[C-]=O
4375LEU_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]([C-]=O)[NH-]
4376LEU_LL SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CC([C-]=O)[NH-]
4377#
4378loop_
4379_pdbx_chem_comp_identifier.comp_id
4380_pdbx_chem_comp_identifier.type
4381_pdbx_chem_comp_identifier.program
4382_pdbx_chem_comp_identifier.program_version
4383_pdbx_chem_comp_identifier.identifier
4384LEU_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(2-methylpropyl)-2-oxoethan-2-idyl]azanide
4385LEU_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-methyl-1-oxo-pentan-2-yl]azanide
4386#
4387
4388
4389data_LYS_LEO2
4390#
4391_chem_comp.id LYS_LEO2
4392_chem_comp.name "L-LYSINE C-TERMINAL DEPROTONATED FRAGMENT"
4393_chem_comp.type "L-PEPTIDE LINKING"
4394_chem_comp.pdbx_type ATOMP
4395_chem_comp.formula "C6 H13 N2 O2"
4396_chem_comp.mon_nstd_parent_comp_id LYS
4397_chem_comp.pdbx_synonyms ?
4398_chem_comp.pdbx_formal_charge -1
4399_chem_comp.pdbx_initial_date 2006-12-20
4400_chem_comp.pdbx_modified_date 2008-04-15
4401_chem_comp.pdbx_ambiguous_flag N
4402_chem_comp.pdbx_release_status REL
4403_chem_comp.pdbx_replaced_by ?
4404_chem_comp.pdbx_replaces ?
4405_chem_comp.formula_weight 145.180
4406_chem_comp.one_letter_code K
4407_chem_comp.three_letter_code LYS
4408_chem_comp.pdbx_model_coordinates_details ?
4409_chem_comp.pdbx_model_coordinates_missing_flag N
4410_chem_comp.pdbx_ideal_coordinates_details Corina
4411_chem_comp.pdbx_ideal_coordinates_missing_flag N
4412_chem_comp.pdbx_model_coordinates_db_code ?
4413_chem_comp.pdbx_processing_site ?
4414#
4415loop_
4416_chem_comp_atom.comp_id
4417_chem_comp_atom.atom_id
4418_chem_comp_atom.alt_atom_id
4419_chem_comp_atom.type_symbol
4420_chem_comp_atom.charge
4421_chem_comp_atom.pdbx_align
4422_chem_comp_atom.pdbx_aromatic_flag
4423_chem_comp_atom.pdbx_leaving_atom_flag
4424_chem_comp_atom.pdbx_stereo_config
4425_chem_comp_atom.model_Cartn_x
4426_chem_comp_atom.model_Cartn_y
4427_chem_comp_atom.model_Cartn_z
4428_chem_comp_atom.pdbx_model_Cartn_x_ideal
4429_chem_comp_atom.pdbx_model_Cartn_y_ideal
4430_chem_comp_atom.pdbx_model_Cartn_z_ideal
4431_chem_comp_atom.pdbx_ordinal
4432LYS_LEO2 N N N -1 1 N N N 37.577 40.385 -3.968 1.482 1.770 0.127 1
4433LYS_LEO2 CA CA C 0 1 N N S 38.631 39.459 -4.356 1.431 0.346 0.483 2
4434LYS_LEO2 C C C 0 1 N N N 38.094 38.304 -5.212 2.686 -0.337 0.004 3
4435LYS_LEO2 O O O 0 1 N N N 36.873 38.235 -5.490 2.930 -1.479 0.355 4
4436LYS_LEO2 CB CB C 0 1 N N N 39.374 38.919 -3.139 0.214 -0.302 -0.181 5
4437LYS_LEO2 CG CG C 0 1 N N N 38.523 38.111 -2.181 -1.066 0.307 0.397 6
4438LYS_LEO2 CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.283 -0.341 -0.266 7
4439LYS_LEO2 CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.563 0.267 0.312 8
4440LYS_LEO2 NZ NZ N 1 1 N N N 37.176 36.546 -0.539 -4.731 -0.354 -0.324 9
4441LYS_LEO2 OXT OXT O -1 1 N Y N 38.961 37.678 -5.886 3.458 0.252 -0.733 10
4442LYS_LEO2 H H H 0 1 N N N 37.661 40.597 -2.994 1.556 1.891 -0.872 11
4443LYS_LEO2 HA HA H 0 1 N N N 39.343 40.030 -4.971 1.352 0.245 1.565 12
4444LYS_LEO2 HB2 1HB H 0 1 N N N 40.181 38.266 -3.502 0.247 -0.123 -1.255 13
4445LYS_LEO2 HB3 2HB H 0 1 N N N 39.731 39.795 -2.577 0.224 -1.375 0.010 14
4446LYS_LEO2 HG2 1HG H 0 1 N N N 38.426 38.662 -1.234 -1.100 0.128 1.472 15
4447LYS_LEO2 HG3 2HG H 0 1 N N N 37.534 37.951 -2.635 -1.076 1.380 0.207 16
4448LYS_LEO2 HD2 1HD H 0 1 N N N 39.599 36.356 -2.834 -2.249 -0.162 -1.340 17
4449LYS_LEO2 HD3 2HD H 0 1 N N N 39.949 36.870 -1.142 -2.273 -1.414 -0.075 18
4450LYS_LEO2 HE2 1HE H 0 1 N N N 37.566 35.297 -2.221 -3.596 0.089 1.387 19
4451LYS_LEO2 HE3 2HE H 0 1 N N N 38.573 34.948 -0.806 -3.573 1.340 0.122 20
4452LYS_LEO2 HZ1 1HZ H 0 1 N N N 37.599 36.723 0.349 -4.700 -0.189 -1.319 21
4453LYS_LEO2 HZ2 2HZ H 0 1 N N N 36.971 37.415 -0.989 -4.722 -1.348 -0.148 22
4454LYS_LEO2 HZ3 3HZ H 0 1 N N N 36.329 36.030 -0.408 -5.575 0.047 0.057 23
4455#
4456loop_
4457_chem_comp_bond.comp_id
4458_chem_comp_bond.atom_id_1
4459_chem_comp_bond.atom_id_2
4460_chem_comp_bond.value_order
4461_chem_comp_bond.pdbx_aromatic_flag
4462_chem_comp_bond.pdbx_stereo_config
4463_chem_comp_bond.pdbx_ordinal
4464LYS_LEO2 N CA SING N N 1
4465LYS_LEO2 N H SING N N 2
4466LYS_LEO2 CA C SING N N 3
4467LYS_LEO2 CA CB SING N N 4
4468LYS_LEO2 CA HA SING N N 5
4469LYS_LEO2 C O DOUB N N 6
4470LYS_LEO2 C OXT SING N N 7
4471LYS_LEO2 CB CG SING N N 8
4472LYS_LEO2 CB HB2 SING N N 9
4473LYS_LEO2 CB HB3 SING N N 10
4474LYS_LEO2 CG CD SING N N 11
4475LYS_LEO2 CG HG2 SING N N 12
4476LYS_LEO2 CG HG3 SING N N 13
4477LYS_LEO2 CD CE SING N N 14
4478LYS_LEO2 CD HD2 SING N N 15
4479LYS_LEO2 CD HD3 SING N N 16
4480LYS_LEO2 CE NZ SING N N 17
4481LYS_LEO2 CE HE2 SING N N 18
4482LYS_LEO2 CE HE3 SING N N 19
4483LYS_LEO2 NZ HZ1 SING N N 20
4484LYS_LEO2 NZ HZ2 SING N N 21
4485LYS_LEO2 NZ HZ3 SING N N 22
4486#
4487loop_
4488_pdbx_chem_comp_descriptor.comp_id
4489_pdbx_chem_comp_descriptor.type
4490_pdbx_chem_comp_descriptor.program
4491_pdbx_chem_comp_descriptor.program_version
4492_pdbx_chem_comp_descriptor.descriptor
4493LYS_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CCCC[NH3+]
4494LYS_LEO2 InChI InChI 1.01 InChI=1/C6H13N2O2/c7-4-2-1-3-5(8)6(9)10/h5,8H,1-4,7H2,(H,9,10)/q-1/t5-/m0/s1
4495LYS_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH3+]CCCC[C@H]([NH-])C([O-])=O
4496LYS_LEO2 SMILES CACTVS 3.341 [NH3+]CCCC[CH]([NH-])C([O-])=O
4497LYS_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH-]
4498LYS_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])CC(C(=O)[O-])[NH-]
4499#
4500loop_
4501_pdbx_chem_comp_identifier.comp_id
4502_pdbx_chem_comp_identifier.type
4503_pdbx_chem_comp_identifier.program
4504_pdbx_chem_comp_identifier.program_version
4505_pdbx_chem_comp_identifier.identifier
4506LYS_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-6-ammonio-2-azanidylhexanoate
4507LYS_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-6-azaniumyl-hexanoate
4508#
4509
4510
4511data_GD3
4512#
4513_chem_comp.id GD3
4514_chem_comp.name "GADOLINIUM ION"
4515_chem_comp.type NON-POLYMER
4516_chem_comp.pdbx_type HETAIN
4517_chem_comp.formula Gd
4518_chem_comp.mon_nstd_parent_comp_id ?
4519_chem_comp.pdbx_synonyms ?
4520_chem_comp.pdbx_formal_charge 3
4521_chem_comp.pdbx_initial_date 2000-12-08
4522_chem_comp.pdbx_modified_date 2011-06-04
4523_chem_comp.pdbx_ambiguous_flag N
4524_chem_comp.pdbx_release_status REL
4525_chem_comp.pdbx_replaced_by ?
4526_chem_comp.pdbx_replaces ?
4527_chem_comp.formula_weight 157.250
4528_chem_comp.one_letter_code ?
4529_chem_comp.three_letter_code GD3
4530_chem_comp.pdbx_model_coordinates_details ?
4531_chem_comp.pdbx_model_coordinates_missing_flag N
4532_chem_comp.pdbx_ideal_coordinates_details ?
4533_chem_comp.pdbx_ideal_coordinates_missing_flag N
4534_chem_comp.pdbx_model_coordinates_db_code ?
4535_chem_comp.pdbx_subcomponent_list ?
4536_chem_comp.pdbx_processing_site RCSB
4537#
4538_chem_comp_atom.comp_id GD3
4539_chem_comp_atom.atom_id GD
4540_chem_comp_atom.alt_atom_id GD
4541_chem_comp_atom.type_symbol GD
4542_chem_comp_atom.charge 3
4543_chem_comp_atom.pdbx_align 0
4544_chem_comp_atom.pdbx_aromatic_flag N
4545_chem_comp_atom.pdbx_leaving_atom_flag N
4546_chem_comp_atom.pdbx_stereo_config N
4547_chem_comp_atom.model_Cartn_x 0.000
4548_chem_comp_atom.model_Cartn_y 0.000
4549_chem_comp_atom.model_Cartn_z 0.000
4550_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
4551_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
4552_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
4553_chem_comp_atom.pdbx_component_atom_id GD
4554_chem_comp_atom.pdbx_component_comp_id GD3
4555_chem_comp_atom.pdbx_ordinal 1
4556#
4557loop_
4558_pdbx_chem_comp_descriptor.comp_id
4559_pdbx_chem_comp_descriptor.type
4560_pdbx_chem_comp_descriptor.program
4561_pdbx_chem_comp_descriptor.program_version
4562_pdbx_chem_comp_descriptor.descriptor
4563GD3 SMILES ACDLabs 10.04 "[Gd+3]"
4564GD3 SMILES_CANONICAL CACTVS 3.341 "[Gd+3]"
4565GD3 SMILES CACTVS 3.341 "[Gd+3]"
4566GD3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Gd+3]"
4567GD3 SMILES "OpenEye OEToolkits" 1.5.0 "[Gd+3]"
4568GD3 InChI InChI 1.03 InChI=1S/Gd/q+3
4569GD3 InChIKey InChI 1.03 RJOJUSXNYCILHH-UHFFFAOYSA-N
4570#
4571loop_
4572_pdbx_chem_comp_identifier.comp_id
4573_pdbx_chem_comp_identifier.type
4574_pdbx_chem_comp_identifier.program
4575_pdbx_chem_comp_identifier.program_version
4576_pdbx_chem_comp_identifier.identifier
4577GD3 "SYSTEMATIC NAME" ACDLabs 10.04 gadolinium
4578GD3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "gadolinium(+3) cation"
4579#
4580loop_
4581_pdbx_chem_comp_audit.comp_id
4582_pdbx_chem_comp_audit.action_type
4583_pdbx_chem_comp_audit.date
4584_pdbx_chem_comp_audit.processing_site
4585GD3 "Create component" 2000-12-08 RCSB
4586GD3 "Modify descriptor" 2011-06-04 RCSB
4587#
4588
4589
4590data_PRO_LEO2
4591#
4592_chem_comp.id PRO_LEO2
4593_chem_comp.name "L-PROLINE C-TERMINAL DEPROTONATED FRAGMENT"
4594_chem_comp.type "L-PEPTIDE LINKING"
4595_chem_comp.pdbx_type ATOMP
4596_chem_comp.formula "C5 H7 N O2"
4597_chem_comp.mon_nstd_parent_comp_id PRO
4598_chem_comp.pdbx_synonyms ?
4599_chem_comp.pdbx_formal_charge -2
4600_chem_comp.pdbx_initial_date 2006-11-20
4601_chem_comp.pdbx_modified_date 2008-04-15
4602_chem_comp.pdbx_ambiguous_flag N
4603_chem_comp.pdbx_release_status REL
4604_chem_comp.pdbx_replaced_by ?
4605_chem_comp.pdbx_replaces ?
4606_chem_comp.formula_weight 113.115
4607_chem_comp.one_letter_code P
4608_chem_comp.three_letter_code PRO
4609_chem_comp.pdbx_model_coordinates_details ?
4610_chem_comp.pdbx_model_coordinates_missing_flag N
4611_chem_comp.pdbx_ideal_coordinates_details Corina
4612_chem_comp.pdbx_ideal_coordinates_missing_flag N
4613_chem_comp.pdbx_model_coordinates_db_code ?
4614_chem_comp.pdbx_processing_site ?
4615#
4616loop_
4617_chem_comp_atom.comp_id
4618_chem_comp_atom.atom_id
4619_chem_comp_atom.alt_atom_id
4620_chem_comp_atom.type_symbol
4621_chem_comp_atom.charge
4622_chem_comp_atom.pdbx_align
4623_chem_comp_atom.pdbx_aromatic_flag
4624_chem_comp_atom.pdbx_leaving_atom_flag
4625_chem_comp_atom.pdbx_stereo_config
4626_chem_comp_atom.model_Cartn_x
4627_chem_comp_atom.model_Cartn_y
4628_chem_comp_atom.model_Cartn_z
4629_chem_comp_atom.pdbx_model_Cartn_x_ideal
4630_chem_comp_atom.pdbx_model_Cartn_y_ideal
4631_chem_comp_atom.pdbx_model_Cartn_z_ideal
4632_chem_comp_atom.pdbx_ordinal
4633PRO_LEO2 N N N -1 1 N N N 39.165 37.768 82.966 0.746 1.147 -0.174 1
4634PRO_LEO2 CA CA C 0 1 N N S 38.579 38.700 82.008 -0.023 -0.072 -0.533 2
4635PRO_LEO2 C C C 0 1 N N N 37.217 39.126 82.515 -1.445 0.041 -0.046 3
4636PRO_LEO2 O O O 0 1 N N N 36.256 38.332 82.370 -1.814 1.052 0.527 4
4637PRO_LEO2 CB CB C 0 1 N N N 38.491 37.874 80.720 0.706 -1.221 0.197 5
4638PRO_LEO2 CG CG C 0 1 N N N 38.311 36.445 81.200 2.145 -0.709 0.413 6
4639PRO_LEO2 CD CD C 0 1 N N N 38.958 36.358 82.579 2.164 0.706 -0.205 7
4640PRO_LEO2 OXT OXT O -1 1 N Y N 37.131 40.263 83.047 -2.225 -0.878 -0.224 8
4641PRO_LEO2 HA HA H 0 1 N N N 39.152 39.626 81.852 -0.003 -0.231 -1.611 9
4642PRO_LEO2 HB2 1HB H 0 1 N N N 37.642 38.195 80.099 0.229 -1.424 1.156 10
4643PRO_LEO2 HB3 2HB H 0 1 N N N 39.383 37.992 80.087 0.712 -2.118 -0.421 11
4644PRO_LEO2 HG2 1HG H 0 1 N N N 37.242 36.194 81.262 2.374 -0.660 1.478 12
4645PRO_LEO2 HG3 2HG H 0 1 N N N 38.776 35.734 80.502 2.858 -1.355 -0.099 13
4646PRO_LEO2 HD2 1HD H 0 1 N N N 39.911 35.810 82.540 2.529 0.668 -1.231 14
4647PRO_LEO2 HD3 2HD H 0 1 N N N 38.336 35.810 83.302 2.783 1.374 0.395 15
4648#
4649loop_
4650_chem_comp_bond.comp_id
4651_chem_comp_bond.atom_id_1
4652_chem_comp_bond.atom_id_2
4653_chem_comp_bond.value_order
4654_chem_comp_bond.pdbx_aromatic_flag
4655_chem_comp_bond.pdbx_stereo_config
4656_chem_comp_bond.pdbx_ordinal
4657PRO_LEO2 N CA SING N N 1
4658PRO_LEO2 N CD SING N N 2
4659PRO_LEO2 CA C SING N N 3
4660PRO_LEO2 CA CB SING N N 4
4661PRO_LEO2 CA HA SING N N 5
4662PRO_LEO2 C O DOUB N N 6
4663PRO_LEO2 C OXT SING N N 7
4664PRO_LEO2 CB CG SING N N 8
4665PRO_LEO2 CB HB2 SING N N 9
4666PRO_LEO2 CB HB3 SING N N 10
4667PRO_LEO2 CG CD SING N N 11
4668PRO_LEO2 CG HG2 SING N N 12
4669PRO_LEO2 CG HG3 SING N N 13
4670PRO_LEO2 CD HD2 SING N N 14
4671PRO_LEO2 CD HD3 SING N N 15
4672#
4673loop_
4674_pdbx_chem_comp_descriptor.comp_id
4675_pdbx_chem_comp_descriptor.type
4676_pdbx_chem_comp_descriptor.program
4677_pdbx_chem_comp_descriptor.program_version
4678_pdbx_chem_comp_descriptor.descriptor
4679PRO_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C1[N-]CCC1
4680PRO_LEO2 InChI InChI 1.01 InChI=1/C5H8NO2/c7-5(8)4-2-1-3-6-4/h4H,1-3H2,(H,7,8)/q-1/p-1/t4-/m0/s1
4681PRO_LEO2 SMILES_CANONICAL CACTVS 3.341 [O-]C(=O)[C@@H]1CCC[N-]1
4682PRO_LEO2 SMILES CACTVS 3.341 [O-]C(=O)[CH]1CCC[N-]1
4683PRO_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H]([N-]C1)C(=O)[O-]
4684PRO_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C1CC([N-]C1)C(=O)[O-]
4685#
4686loop_
4687_pdbx_chem_comp_identifier.comp_id
4688_pdbx_chem_comp_identifier.type
4689_pdbx_chem_comp_identifier.program
4690_pdbx_chem_comp_identifier.program_version
4691_pdbx_chem_comp_identifier.identifier
4692PRO_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-pyrrolidin-1-ide-2-carboxylate
4693PRO_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-pyrrolidin-1-ide-2-carboxylate
4694#
4695
4696
4697data_GLU_LSN3_DHE2
4698#
4699_chem_comp.id GLU_LSN3_DHE2
4700_chem_comp.name "L-GLUTAMIC ACID-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2"
4701_chem_comp.type "L-PEPTIDE LINKING"
4702_chem_comp.pdbx_type ATOMP
4703_chem_comp.formula "C5 H8 N O3"
4704_chem_comp.mon_nstd_parent_comp_id GLU
4705_chem_comp.pdbx_synonyms ?
4706_chem_comp.pdbx_formal_charge -1
4707_chem_comp.pdbx_initial_date 2006-12-22
4708_chem_comp.pdbx_modified_date 2008-04-15
4709_chem_comp.pdbx_ambiguous_flag N
4710_chem_comp.pdbx_release_status REL
4711_chem_comp.pdbx_replaced_by ?
4712_chem_comp.pdbx_replaces ?
4713_chem_comp.formula_weight 130.122
4714_chem_comp.one_letter_code E
4715_chem_comp.three_letter_code GLU
4716_chem_comp.pdbx_model_coordinates_details ?
4717_chem_comp.pdbx_model_coordinates_missing_flag N
4718_chem_comp.pdbx_ideal_coordinates_details Corina
4719_chem_comp.pdbx_ideal_coordinates_missing_flag N
4720_chem_comp.pdbx_model_coordinates_db_code ?
4721_chem_comp.pdbx_processing_site ?
4722#
4723loop_
4724_chem_comp_atom.comp_id
4725_chem_comp_atom.atom_id
4726_chem_comp_atom.alt_atom_id
4727_chem_comp_atom.type_symbol
4728_chem_comp_atom.charge
4729_chem_comp_atom.pdbx_align
4730_chem_comp_atom.pdbx_aromatic_flag
4731_chem_comp_atom.pdbx_leaving_atom_flag
4732_chem_comp_atom.pdbx_stereo_config
4733_chem_comp_atom.model_Cartn_x
4734_chem_comp_atom.model_Cartn_y
4735_chem_comp_atom.model_Cartn_z
4736_chem_comp_atom.pdbx_model_Cartn_x_ideal
4737_chem_comp_atom.pdbx_model_Cartn_y_ideal
4738_chem_comp_atom.pdbx_model_Cartn_z_ideal
4739_chem_comp_atom.pdbx_ordinal
4740GLU_LSN3_DHE2 N N N 1 1 N N N 88.261 -7.660 -9.990 -1.634 1.387 0.554 1
4741GLU_LSN3_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 -1.430 0.199 -0.286 2
4742GLU_LSN3_DHE2 C C C -1 1 N N N 88.474 -6.030 -11.811 -2.523 -0.802 -0.016 3
4743GLU_LSN3_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 -3.677 -0.503 -0.209 4
4744GLU_LSN3_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 -0.072 -0.427 0.039 5
4745GLU_LSN3_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 1.044 0.543 -0.353 6
4746GLU_LSN3_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 2.381 -0.074 -0.033 7
4747GLU_LSN3_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 2.436 -1.187 0.462 8
4748GLU_LSN3_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 3.408 0.539 -0.269 9
4749GLU_LSN3_DHE2 HA HA H 0 1 N N N 87.920 -8.099 -12.043 -1.454 0.489 -1.337 10
4750GLU_LSN3_DHE2 HB2 1HB H 0 1 N N N 86.064 -6.160 -10.592 -0.014 -0.636 1.107 11
4751GLU_LSN3_DHE2 HB3 2HB H 0 1 N N N 85.891 -6.814 -12.293 0.042 -1.357 -0.520 12
4752GLU_LSN3_DHE2 HG2 1HG H 0 1 N N N 85.624 -9.052 -11.408 0.987 0.751 -1.421 13
4753GLU_LSN3_DHE2 HG3 2HG H 0 1 N N N 85.764 -8.377 -9.712 0.930 1.472 0.206 14
4754GLU_LSN3_DHE2 H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 -0.902 2.057 0.373 15
4755GLU_LSN3_DHE2 H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 -2.530 1.800 0.340 16
4756GLU_LSN3_DHE2 H3 H3 H 0 1 N N N 87.861 -8.535 -9.717 -1.612 1.118 1.527 17
4757#
4758loop_
4759_chem_comp_bond.comp_id
4760_chem_comp_bond.atom_id_1
4761_chem_comp_bond.atom_id_2
4762_chem_comp_bond.value_order
4763_chem_comp_bond.pdbx_aromatic_flag
4764_chem_comp_bond.pdbx_stereo_config
4765_chem_comp_bond.pdbx_ordinal
4766GLU_LSN3_DHE2 N CA SING N N 1
4767GLU_LSN3_DHE2 CA C SING N N 2
4768GLU_LSN3_DHE2 CA CB SING N N 3
4769GLU_LSN3_DHE2 CA HA SING N N 4
4770GLU_LSN3_DHE2 C O DOUB N N 5
4771GLU_LSN3_DHE2 CB CG SING N N 6
4772GLU_LSN3_DHE2 CB HB2 SING N N 7
4773GLU_LSN3_DHE2 CB HB3 SING N N 8
4774GLU_LSN3_DHE2 CG CD SING N N 9
4775GLU_LSN3_DHE2 CG HG2 SING N N 10
4776GLU_LSN3_DHE2 CG HG3 SING N N 11
4777GLU_LSN3_DHE2 CD OE1 DOUB N N 12
4778GLU_LSN3_DHE2 CD OE2 SING N N 13
4779GLU_LSN3_DHE2 H1 N SING N N 14
4780GLU_LSN3_DHE2 H2 N SING N N 15
4781GLU_LSN3_DHE2 H3 N SING N N 16
4782#
4783loop_
4784_pdbx_chem_comp_descriptor.comp_id
4785_pdbx_chem_comp_descriptor.type
4786_pdbx_chem_comp_descriptor.program
4787_pdbx_chem_comp_descriptor.program_version
4788_pdbx_chem_comp_descriptor.descriptor
4789GLU_LSN3_DHE2 SMILES ACDLabs 10.04 [O-]C(=O)CCC([C-]=O)[NH3+]
4790GLU_LSN3_DHE2 InChI InChI 1.01 InChI=1/C5H8NO3/c6-4(3-7)1-2-5(8)9/h4H,1-2,6H2,(H,8,9)/q-1/t4-/m0/s1
4791GLU_LSN3_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CCC([O-])=O)[C-]=O
4792GLU_LSN3_DHE2 SMILES CACTVS 3.341 [NH3+][CH](CCC([O-])=O)[C-]=O
4793GLU_LSN3_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])[C@@H]([C-]=O)[NH3+]
4794GLU_LSN3_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])C([C-]=O)[NH3+]
4795#
4796loop_
4797_pdbx_chem_comp_identifier.comp_id
4798_pdbx_chem_comp_identifier.type
4799_pdbx_chem_comp_identifier.program
4800_pdbx_chem_comp_identifier.program_version
4801_pdbx_chem_comp_identifier.identifier
4802GLU_LSN3_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 (4S)-4-ammonio-5-oxopentan-5-idoate
4803GLU_LSN3_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-4-azaniumyl-5-oxo-pentanoate
4804#
4805
4806
4807data_FCB
4808#
4809_chem_comp.id FCB
4810_chem_comp.name BETA-D-FUCOSE
4811_chem_comp.type "D-saccharide, beta linking"
4812_chem_comp.pdbx_type ATOMS
4813_chem_comp.formula "C6 H12 O5"
4814_chem_comp.mon_nstd_parent_comp_id ?
4815_chem_comp.pdbx_synonyms ?
4816_chem_comp.pdbx_formal_charge 0
4817_chem_comp.pdbx_initial_date 1999-07-08
4818_chem_comp.pdbx_modified_date 2019-12-09
4819_chem_comp.pdbx_ambiguous_flag N
4820_chem_comp.pdbx_release_status REL
4821_chem_comp.pdbx_replaced_by ?
4822_chem_comp.pdbx_replaces ?
4823_chem_comp.formula_weight 164.156
4824_chem_comp.one_letter_code ?
4825_chem_comp.three_letter_code FCB
4826_chem_comp.pdbx_model_coordinates_details ?
4827_chem_comp.pdbx_model_coordinates_missing_flag N
4828_chem_comp.pdbx_ideal_coordinates_details ?
4829_chem_comp.pdbx_ideal_coordinates_missing_flag N
4830_chem_comp.pdbx_model_coordinates_db_code 1ABF
4831_chem_comp.pdbx_subcomponent_list ?
4832_chem_comp.pdbx_processing_site RCSB
4833#
4834loop_
4835_chem_comp_atom.comp_id
4836_chem_comp_atom.atom_id
4837_chem_comp_atom.alt_atom_id
4838_chem_comp_atom.type_symbol
4839_chem_comp_atom.charge
4840_chem_comp_atom.pdbx_align
4841_chem_comp_atom.pdbx_aromatic_flag
4842_chem_comp_atom.pdbx_leaving_atom_flag
4843_chem_comp_atom.pdbx_stereo_config
4844_chem_comp_atom.model_Cartn_x
4845_chem_comp_atom.model_Cartn_y
4846_chem_comp_atom.model_Cartn_z
4847_chem_comp_atom.pdbx_model_Cartn_x_ideal
4848_chem_comp_atom.pdbx_model_Cartn_y_ideal
4849_chem_comp_atom.pdbx_model_Cartn_z_ideal
4850_chem_comp_atom.pdbx_component_atom_id
4851_chem_comp_atom.pdbx_component_comp_id
4852_chem_comp_atom.pdbx_ordinal
4853FCB C1 C1 C 0 1 N N R 14.092 56.350 55.196 1.246 0.218 -0.708 C1 FCB 1
4854FCB C2 C2 C 0 1 N N R 12.678 56.767 54.877 -0.142 -0.179 -1.213 C2 FCB 2
4855FCB C3 C3 C 0 1 N N S 12.196 56.135 53.772 -1.204 0.530 -0.366 C3 FCB 3
4856FCB C4 C4 C 0 1 N N R 13.050 56.357 52.472 -0.935 0.225 1.111 C4 FCB 4
4857FCB C5 C5 C 0 1 N N R 14.470 55.847 52.830 0.512 0.594 1.441 C5 FCB 5
4858FCB C6 C6 C 0 1 N N N 15.540 56.149 51.803 0.780 0.326 2.923 C6 FCB 6
4859FCB O1 O1 O 0 1 N Y N 14.625 57.176 56.216 2.243 -0.414 -1.513 O1 FCB 7
4860FCB O2 O2 O 0 1 N N N 11.863 56.407 56.045 -0.282 0.208 -2.582 O2 FCB 8
4861FCB O3 O3 O 0 1 N N N 10.759 56.537 53.390 -2.502 0.056 -0.728 O3 FCB 9
4862FCB O4 O4 O 0 1 N N N 13.127 57.772 52.176 -1.146 -1.166 1.358 O4 FCB 10
4863FCB O5 O5 O 0 1 N N N 14.913 56.486 54.037 1.402 -0.190 0.649 O5 FCB 11
4864FCB H1 H1 H 0 1 N N N 14.076 55.287 55.534 1.360 1.300 -0.776 H1 FCB 12
4865FCB H2 H2 H 0 1 N N N 12.646 57.860 54.661 -0.266 -1.258 -1.125 H2 FCB 13
4866FCB H3 H3 H 0 1 N N N 12.239 55.069 54.096 -1.147 1.606 -0.535 H3 FCB 14
4867FCB H4 H4 H 0 1 N N N 12.611 55.833 51.590 -1.610 0.813 1.733 H4 FCB 15
4868FCB H5 H5 H 0 1 N N N 14.356 54.740 52.908 0.675 1.651 1.228 H5 FCB 16
4869FCB H61 1H6 H 0 1 N N N 16.561 55.782 52.060 1.811 0.591 3.159 H61 FCB 17
4870FCB H62 2H6 H 0 1 N N N 15.233 55.761 50.803 0.103 0.927 3.529 H62 FCB 18
4871FCB H63 3H6 H 0 1 N N N 15.567 57.242 51.587 0.619 -0.730 3.136 H63 FCB 19
4872FCB HO1 HO1 H 0 1 N Y N 15.515 56.913 56.416 3.101 -0.135 -1.166 HO1 FCB 20
4873FCB HO2 HO2 H 0 1 N Y N 10.972 56.669 55.844 0.408 -0.255 -3.075 HO2 FCB 21
4874FCB HO3 HO3 H 0 1 N Y N 10.422 56.095 52.618 -2.622 0.257 -1.667 HO3 FCB 22
4875FCB HO4 HO4 H 0 1 N Y N 13.643 57.906 51.390 -0.967 -1.313 2.296 HO4 FCB 23
4876#
4877loop_
4878_chem_comp_bond.comp_id
4879_chem_comp_bond.atom_id_1
4880_chem_comp_bond.atom_id_2
4881_chem_comp_bond.value_order
4882_chem_comp_bond.pdbx_aromatic_flag
4883_chem_comp_bond.pdbx_stereo_config
4884_chem_comp_bond.pdbx_ordinal
4885FCB C1 C2 SING N N 1
4886FCB C1 O1 SING N N 2
4887FCB C1 O5 SING N N 3
4888FCB C1 H1 SING N N 4
4889FCB C2 C3 SING N N 5
4890FCB C2 O2 SING N N 6
4891FCB C2 H2 SING N N 7
4892FCB C3 C4 SING N N 8
4893FCB C3 O3 SING N N 9
4894FCB C3 H3 SING N N 10
4895FCB C4 C5 SING N N 11
4896FCB C4 O4 SING N N 12
4897FCB C4 H4 SING N N 13
4898FCB C5 C6 SING N N 14
4899FCB C5 O5 SING N N 15
4900FCB C5 H5 SING N N 16
4901FCB C6 H61 SING N N 17
4902FCB C6 H62 SING N N 18
4903FCB C6 H63 SING N N 19
4904FCB O1 HO1 SING N N 20
4905FCB O2 HO2 SING N N 21
4906FCB O3 HO3 SING N N 22
4907FCB O4 HO4 SING N N 23
4908#
4909loop_
4910_pdbx_chem_comp_descriptor.comp_id
4911_pdbx_chem_comp_descriptor.type
4912_pdbx_chem_comp_descriptor.program
4913_pdbx_chem_comp_descriptor.program_version
4914_pdbx_chem_comp_descriptor.descriptor
4915FCB SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C"
4916FCB SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"
4917FCB SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
4918FCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O"
4919FCB SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)O"
4920FCB InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1"
4921FCB InChIKey InChI 1.03 SHZGCJCMOBCMKK-FPRJBGLDSA-N
4922#
4923loop_
4924_pdbx_chem_comp_identifier.comp_id
4925_pdbx_chem_comp_identifier.type
4926_pdbx_chem_comp_identifier.program
4927_pdbx_chem_comp_identifier.program_version
4928_pdbx_chem_comp_identifier.identifier
4929FCB "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-beta-D-galactopyranose
4930FCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol"
4931FCB "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFucpb
4932FCB "COMMON NAME" GMML 1.0 b-D-fucopyranose
4933FCB "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Fucp
4934FCB "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fuc
4935#
4936loop_
4937_pdbx_chem_comp_feature.comp_id
4938_pdbx_chem_comp_feature.source
4939_pdbx_chem_comp_feature.type
4940_pdbx_chem_comp_feature.value
4941FCB PDB "CARBOHYDRATE ISOMER" D
4942FCB PDB "CARBOHYDRATE RING" pyranose
4943FCB PDB "CARBOHYDRATE ANOMER" beta
4944#
4945loop_
4946_pdbx_chem_comp_audit.comp_id
4947_pdbx_chem_comp_audit.action_type
4948_pdbx_chem_comp_audit.date
4949_pdbx_chem_comp_audit.processing_site
4950FCB "Create component" 1999-07-08 RCSB
4951FCB "Modify descriptor" 2011-06-04 RCSB
4952FCB "Other modification" 2019-08-12 RCSB
4953FCB "Other modification" 2019-12-19 RCSB
4954#
4955
4956
4957data_CSO
4958#
4959_chem_comp.id CSO
4960_chem_comp.name S-HYDROXYCYSTEINE
4961_chem_comp.type "L-PEPTIDE LINKING"
4962_chem_comp.pdbx_type ATOMP
4963_chem_comp.formula "C3 H7 N O3 S"
4964_chem_comp.mon_nstd_parent_comp_id CYS
4965_chem_comp.pdbx_synonyms ?
4966_chem_comp.pdbx_formal_charge 0
4967_chem_comp.pdbx_initial_date 1999-07-08
4968_chem_comp.pdbx_modified_date 2011-06-04
4969_chem_comp.pdbx_ambiguous_flag N
4970_chem_comp.pdbx_release_status REL
4971_chem_comp.pdbx_replaced_by ?
4972_chem_comp.pdbx_replaces CEA
4973_chem_comp.formula_weight 137.158
4974_chem_comp.one_letter_code C
4975_chem_comp.three_letter_code CSO
4976_chem_comp.pdbx_model_coordinates_details ?
4977_chem_comp.pdbx_model_coordinates_missing_flag N
4978_chem_comp.pdbx_ideal_coordinates_details Corina
4979_chem_comp.pdbx_ideal_coordinates_missing_flag N
4980_chem_comp.pdbx_model_coordinates_db_code ?
4981_chem_comp.pdbx_subcomponent_list ?
4982_chem_comp.pdbx_processing_site EBI
4983#
4984loop_
4985_chem_comp_atom.comp_id
4986_chem_comp_atom.atom_id
4987_chem_comp_atom.alt_atom_id
4988_chem_comp_atom.type_symbol
4989_chem_comp_atom.charge
4990_chem_comp_atom.pdbx_align
4991_chem_comp_atom.pdbx_aromatic_flag
4992_chem_comp_atom.pdbx_leaving_atom_flag
4993_chem_comp_atom.pdbx_stereo_config
4994_chem_comp_atom.model_Cartn_x
4995_chem_comp_atom.model_Cartn_y
4996_chem_comp_atom.model_Cartn_z
4997_chem_comp_atom.pdbx_model_Cartn_x_ideal
4998_chem_comp_atom.pdbx_model_Cartn_y_ideal
4999_chem_comp_atom.pdbx_model_Cartn_z_ideal
5000_chem_comp_atom.pdbx_component_atom_id
5001_chem_comp_atom.pdbx_component_comp_id
5002_chem_comp_atom.pdbx_ordinal
5003CSO N N N 0 1 N N N 23.026 5.596 17.684 0.071 1.432 0.559 N CSO 1
5004CSO CA CA C 0 1 N N R 23.866 4.555 18.252 0.516 0.035 0.481 CA CSO 2
5005CSO CB CB C 0 1 N N N 23.491 3.181 17.677 -0.372 -0.730 -0.502 CB CSO 3
5006CSO SG SG S 0 1 N N N 22.103 2.441 18.558 -2.093 -0.674 0.068 SG CSO 4
5007CSO C C C 0 1 N N N 25.347 4.780 17.993 1.946 -0.012 0.008 C CSO 5
5008CSO O O O 0 1 N N N 26.181 4.456 18.837 2.420 0.934 -0.576 O CSO 6
5009CSO OXT OXT O 0 1 N Y N 25.660 5.321 16.814 2.693 -1.104 0.234 OXT CSO 7
5010CSO OD OD O 0 1 N N N 22.564 2.073 20.251 -2.519 0.748 -0.267 OD CSO 8
5011CSO H 1HN H 0 1 N N N 22.833 6.287 18.381 0.127 1.880 -0.344 H CSO 9
5012CSO HN2 2HN H 0 1 N Y N 23.500 6.023 16.914 -0.863 1.494 0.935 HN2 CSO 10
5013CSO HA HA H 0 1 N N N 23.690 4.590 19.337 0.445 -0.424 1.467 HA CSO 11
5014CSO HB2 1HB H 0 1 N N N 23.212 3.305 16.620 -0.301 -0.271 -1.488 HB2 CSO 12
5015CSO HB3 2HB H 0 1 N N N 24.360 2.515 17.786 -0.042 -1.767 -0.560 HB3 CSO 13
5016CSO HXT HXT H 0 1 N Y N 26.604 5.408 16.745 3.604 -1.087 -0.089 HXT CSO 14
5017CSO HD HD H 0 1 N N N 23.510 2.008 20.315 -3.432 0.953 -0.024 HD CSO 15
5018#
5019loop_
5020_chem_comp_bond.comp_id
5021_chem_comp_bond.atom_id_1
5022_chem_comp_bond.atom_id_2
5023_chem_comp_bond.value_order
5024_chem_comp_bond.pdbx_aromatic_flag
5025_chem_comp_bond.pdbx_stereo_config
5026_chem_comp_bond.pdbx_ordinal
5027CSO N CA SING N N 1
5028CSO N H SING N N 2
5029CSO N HN2 SING N N 3
5030CSO CA CB SING N N 4
5031CSO CA C SING N N 5
5032CSO CA HA SING N N 6
5033CSO CB SG SING N N 7
5034CSO CB HB2 SING N N 8
5035CSO CB HB3 SING N N 9
5036CSO SG OD SING N N 10
5037CSO C O DOUB N N 11
5038CSO C OXT SING N N 12
5039CSO OXT HXT SING N N 13
5040CSO OD HD SING N N 14
5041#
5042loop_
5043_pdbx_chem_comp_descriptor.comp_id
5044_pdbx_chem_comp_descriptor.type
5045_pdbx_chem_comp_descriptor.program
5046_pdbx_chem_comp_descriptor.program_version
5047_pdbx_chem_comp_descriptor.descriptor
5048CSO SMILES ACDLabs 10.04 "O=C(O)C(N)CSO"
5049CSO SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSO)C(O)=O"
5050CSO SMILES CACTVS 3.341 "N[CH](CSO)C(O)=O"
5051CSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SO"
5052CSO SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SO"
5053CSO InChI InChI 1.03 "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"
5054CSO InChIKey InChI 1.03 FXIRVRPOOYSARH-REOHCLBHSA-N
5055#
5056loop_
5057_pdbx_chem_comp_identifier.comp_id
5058_pdbx_chem_comp_identifier.type
5059_pdbx_chem_comp_identifier.program
5060_pdbx_chem_comp_identifier.program_version
5061_pdbx_chem_comp_identifier.identifier
5062CSO "SYSTEMATIC NAME" ACDLabs 10.04 S-hydroxy-L-cysteine
5063CSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hydroxysulfanyl-propanoic acid"
5064#
5065loop_
5066_pdbx_chem_comp_audit.comp_id
5067_pdbx_chem_comp_audit.action_type
5068_pdbx_chem_comp_audit.date
5069_pdbx_chem_comp_audit.processing_site
5070CSO "Create component" 1999-07-08 EBI
5071CSO "Modify descriptor" 2011-06-04 RCSB
5072#
5073
5074
5075data_FMN
5076#
5077_chem_comp.id FMN
5078_chem_comp.name "FLAVIN MONONUCLEOTIDE"
5079_chem_comp.type NON-POLYMER
5080_chem_comp.pdbx_type HETAIN
5081_chem_comp.formula "C17 H21 N4 O9 P"
5082_chem_comp.mon_nstd_parent_comp_id ?
5083_chem_comp.pdbx_synonyms "RIBOFLAVIN MONOPHOSPHATE"
5084_chem_comp.pdbx_formal_charge 0
5085_chem_comp.pdbx_initial_date 1999-07-08
5086_chem_comp.pdbx_modified_date 2020-06-17
5087_chem_comp.pdbx_ambiguous_flag N
5088_chem_comp.pdbx_release_status REL
5089_chem_comp.pdbx_replaced_by ?
5090_chem_comp.pdbx_replaces ?
5091_chem_comp.formula_weight 456.344
5092_chem_comp.one_letter_code ?
5093_chem_comp.three_letter_code FMN
5094_chem_comp.pdbx_model_coordinates_details ?
5095_chem_comp.pdbx_model_coordinates_missing_flag N
5096_chem_comp.pdbx_ideal_coordinates_details Corina
5097_chem_comp.pdbx_ideal_coordinates_missing_flag N
5098_chem_comp.pdbx_model_coordinates_db_code 1FLM
5099_chem_comp.pdbx_subcomponent_list ?
5100_chem_comp.pdbx_processing_site RCSB
5101#
5102loop_
5103_chem_comp_atom.comp_id
5104_chem_comp_atom.atom_id
5105_chem_comp_atom.alt_atom_id
5106_chem_comp_atom.type_symbol
5107_chem_comp_atom.charge
5108_chem_comp_atom.pdbx_align
5109_chem_comp_atom.pdbx_aromatic_flag
5110_chem_comp_atom.pdbx_leaving_atom_flag
5111_chem_comp_atom.pdbx_stereo_config
5112_chem_comp_atom.model_Cartn_x
5113_chem_comp_atom.model_Cartn_y
5114_chem_comp_atom.model_Cartn_z
5115_chem_comp_atom.pdbx_model_Cartn_x_ideal
5116_chem_comp_atom.pdbx_model_Cartn_y_ideal
5117_chem_comp_atom.pdbx_model_Cartn_z_ideal
5118_chem_comp_atom.pdbx_component_atom_id
5119_chem_comp_atom.pdbx_component_comp_id
5120_chem_comp_atom.pdbx_ordinal
5121FMN N1 N1 N 0 1 N N N 33.864 7.225 13.583 2.118 -2.493 0.531 N1 FMN 1
5122FMN C2 C2 C 0 1 N N N 33.031 6.319 13.062 2.713 -3.638 0.206 C2 FMN 2
5123FMN O2 O2 O 0 1 N N N 33.185 5.133 13.215 2.122 -4.677 0.445 O2 FMN 3
5124FMN N3 N3 N 0 1 N N N 31.974 6.721 12.176 3.921 -3.721 -0.368 N3 FMN 4
5125FMN C4 C4 C 0 1 N N N 31.788 8.007 11.826 4.636 -2.610 -0.664 C4 FMN 5
5126FMN O4 O4 O 0 1 N N N 30.899 8.358 11.037 5.732 -2.682 -1.185 O4 FMN 6
5127FMN C4A C4A C 0 1 N N N 32.736 8.990 12.357 4.027 -1.305 -0.325 C4A FMN 7
5128FMN N5 N5 N 0 1 N N N 32.559 10.279 12.130 4.631 -0.170 -0.566 N5 FMN 8
5129FMN C5A C5A C 0 1 Y N N 33.345 11.186 12.722 4.051 0.995 -0.246 C5A FMN 9
5130FMN C6 C6 C 0 1 Y N N 33.122 12.607 12.487 4.718 2.206 -0.514 C6 FMN 10
5131FMN C7 C7 C 0 1 Y N N 33.814 13.518 13.226 4.131 3.392 -0.190 C7 FMN 11
5132FMN C7M C7M C 0 1 N N N 33.489 15.018 13.122 4.850 4.683 -0.480 C7M FMN 12
5133FMN C8 C8 C 0 1 Y N N 34.893 13.117 14.090 2.874 3.423 0.405 C8 FMN 13
5134FMN C8M C8M C 0 1 N N N 35.812 14.115 14.778 2.246 4.748 0.752 C8M FMN 14
5135FMN C9 C9 C 0 1 Y N N 35.153 11.792 14.273 2.197 2.255 0.678 C9 FMN 15
5136FMN C9A C9A C 0 1 Y N N 34.382 10.809 13.674 2.774 1.029 0.359 C9A FMN 16
5137FMN N10 N10 N 0 1 N N N 34.557 9.434 13.883 2.101 -0.144 0.631 N10 FMN 17
5138FMN C10 C10 C 0 1 N N N 33.786 8.495 13.263 2.695 -1.325 0.304 C10 FMN 18
5139FMN "C1'" "C1'" C 0 1 N N N 35.554 8.925 14.861 0.777 -0.119 1.258 "C1'" FMN 19
5140FMN "C2'" "C2'" C 0 1 N N S 34.789 8.587 16.157 -0.300 -0.060 0.173 "C2'" FMN 20
5141FMN "O2'" "O2'" O 0 1 N N N 34.417 9.829 16.794 -0.122 1.121 -0.611 "O2'" FMN 21
5142FMN "C3'" "C3'" C 0 1 N N S 35.681 7.821 17.150 -1.683 -0.035 0.827 "C3'" FMN 22
5143FMN "O3'" "O3'" O 0 1 N N N 36.849 8.662 17.488 -1.860 -1.217 1.611 "O3'" FMN 23
5144FMN "C4'" "C4'" C 0 1 N N R 36.212 6.518 16.591 -2.760 0.024 -0.258 "C4'" FMN 24
5145FMN "O4'" "O4'" O 0 1 N N N 35.149 5.804 15.909 -2.582 1.206 -1.042 "O4'" FMN 25
5146FMN "C5'" "C5'" C 0 1 N N N 36.712 5.634 17.721 -4.142 0.049 0.397 "C5'" FMN 26
5147FMN "O5'" "O5'" O 0 1 N N N 35.604 5.252 18.579 -5.149 -0.013 -0.615 "O5'" FMN 27
5148FMN P P P 0 1 N N N 35.837 4.628 20.038 -6.725 -0.007 -0.285 P FMN 28
5149FMN O1P O1P O 0 1 N N N 36.585 5.692 20.802 -7.053 1.180 0.536 O1P FMN 29
5150FMN O2P O2P O 0 1 N N N 36.682 3.364 19.847 -7.561 0.045 -1.660 O2P FMN 30
5151FMN O3P O3P O 0 1 N N N 34.436 4.306 20.554 -7.109 -1.344 0.526 O3P FMN 31
5152FMN HN3 HN3 H 0 1 N N N 31.358 6.024 11.808 4.291 -4.593 -0.577 HN3 FMN 32
5153FMN H6 H6 H 0 1 N N N 32.417 12.933 11.737 5.695 2.195 -0.975 H6 FMN 33
5154FMN HM71 HM71 H 0 0 N N N 32.733 15.283 13.876 4.585 5.031 -1.479 HM71 FMN 34
5155FMN HM72 HM72 H 0 0 N N N 34.403 15.604 13.297 4.560 5.434 0.255 HM72 FMN 35
5156FMN HM73 HM73 H 0 0 N N N 33.098 15.240 12.118 5.927 4.520 -0.427 HM73 FMN 36
5157FMN HM81 HM81 H 0 0 N N N 35.406 14.366 15.769 1.656 5.103 -0.093 HM81 FMN 37
5158FMN HM82 HM82 H 0 0 N N N 36.813 13.673 14.893 1.599 4.627 1.622 HM82 FMN 38
5159FMN HM83 HM83 H 0 0 N N N 35.883 15.028 14.169 3.028 5.473 0.979 HM83 FMN 39
5160FMN H9 H9 H 0 1 N N N 35.982 11.500 14.901 1.222 2.290 1.141 H9 FMN 40
5161FMN "H1'1" "H1'1" H 0 0 N N N 36.043 8.023 14.466 0.642 -1.021 1.856 "H1'1" FMN 41
5162FMN "H1'2" "H1'2" H 0 0 N N N 36.313 9.696 15.061 0.695 0.758 1.899 "H1'2" FMN 42
5163FMN "H2'" "H2'" H 0 1 N N N 33.900 7.985 15.916 -0.218 -0.938 -0.469 "H2'" FMN 43
5164FMN "HO2'" "HO2'" H 0 0 N N N 33.943 9.644 17.597 -0.183 1.942 -0.104 "HO2'" FMN 44
5165FMN "H3'" "H3'" H 0 1 N N N 35.100 7.613 18.061 -1.765 0.842 1.469 "H3'" FMN 45
5166FMN "HO3'" "HO3'" H 0 0 N N N 37.407 8.198 18.101 -1.800 -2.038 1.104 "HO3'" FMN 46
5167FMN "H4'" "H4'" H 0 1 N N N 37.039 6.727 15.897 -2.677 -0.853 -0.900 "H4'" FMN 47
5168FMN "HO4'" "HO4'" H 0 0 N N N 35.488 4.988 15.561 -2.642 2.027 -0.535 "HO4'" FMN 48
5169FMN "H5'1" "H5'1" H 0 0 N N N 37.175 4.730 17.299 -4.244 -0.807 1.064 "H5'1" FMN 49
5170FMN "H5'2" "H5'2" H 0 0 N N N 37.458 6.185 18.312 -4.257 0.971 0.967 "H5'2" FMN 50
5171FMN HOP2 HOP2 H 0 0 N N N 37.533 3.487 20.251 -8.520 0.051 -1.537 HOP2 FMN 51
5172FMN HOP3 HOP3 H 0 0 N N N 34.244 4.849 21.309 -6.921 -2.162 0.047 HOP3 FMN 52
5173#
5174loop_
5175_chem_comp_bond.comp_id
5176_chem_comp_bond.atom_id_1
5177_chem_comp_bond.atom_id_2
5178_chem_comp_bond.value_order
5179_chem_comp_bond.pdbx_aromatic_flag
5180_chem_comp_bond.pdbx_stereo_config
5181_chem_comp_bond.pdbx_ordinal
5182FMN N1 C2 SING N N 1
5183FMN N1 C10 DOUB N N 2
5184FMN C2 O2 DOUB N N 3
5185FMN C2 N3 SING N N 4
5186FMN N3 C4 SING N N 5
5187FMN N3 HN3 SING N N 6
5188FMN C4 O4 DOUB N N 7
5189FMN C4 C4A SING N N 8
5190FMN C4A N5 DOUB N N 9
5191FMN C4A C10 SING N N 10
5192FMN N5 C5A SING N N 11
5193FMN C5A C6 DOUB Y N 12
5194FMN C5A C9A SING Y N 13
5195FMN C6 C7 SING Y N 14
5196FMN C6 H6 SING N N 15
5197FMN C7 C7M SING N N 16
5198FMN C7 C8 DOUB Y N 17
5199FMN C7M HM71 SING N N 18
5200FMN C7M HM72 SING N N 19
5201FMN C7M HM73 SING N N 20
5202FMN C8 C8M SING N N 21
5203FMN C8 C9 SING Y N 22
5204FMN C8M HM81 SING N N 23
5205FMN C8M HM82 SING N N 24
5206FMN C8M HM83 SING N N 25
5207FMN C9 C9A DOUB Y N 26
5208FMN C9 H9 SING N N 27
5209FMN C9A N10 SING N N 28
5210FMN N10 C10 SING N N 29
5211FMN N10 "C1'" SING N N 30
5212FMN "C1'" "C2'" SING N N 31
5213FMN "C1'" "H1'1" SING N N 32
5214FMN "C1'" "H1'2" SING N N 33
5215FMN "C2'" "O2'" SING N N 34
5216FMN "C2'" "C3'" SING N N 35
5217FMN "C2'" "H2'" SING N N 36
5218FMN "O2'" "HO2'" SING N N 37
5219FMN "C3'" "O3'" SING N N 38
5220FMN "C3'" "C4'" SING N N 39
5221FMN "C3'" "H3'" SING N N 40
5222FMN "O3'" "HO3'" SING N N 41
5223FMN "C4'" "O4'" SING N N 42
5224FMN "C4'" "C5'" SING N N 43
5225FMN "C4'" "H4'" SING N N 44
5226FMN "O4'" "HO4'" SING N N 45
5227FMN "C5'" "O5'" SING N N 46
5228FMN "C5'" "H5'1" SING N N 47
5229FMN "C5'" "H5'2" SING N N 48
5230FMN "O5'" P SING N N 49
5231FMN P O1P DOUB N N 50
5232FMN P O2P SING N N 51
5233FMN P O3P SING N N 52
5234FMN O2P HOP2 SING N N 53
5235FMN O3P HOP3 SING N N 54
5236#
5237loop_
5238_pdbx_chem_comp_descriptor.comp_id
5239_pdbx_chem_comp_descriptor.type
5240_pdbx_chem_comp_descriptor.program
5241_pdbx_chem_comp_descriptor.program_version
5242_pdbx_chem_comp_descriptor.descriptor
5243FMN SMILES ACDLabs 12.01 "N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O"
5244FMN InChI InChI 1.03 "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1"
5245FMN InChIKey InChI 1.03 FVTCRASFADXXNN-SCRDCRAPSA-N
5246FMN SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C"
5247FMN SMILES CACTVS 3.385 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C"
5248FMN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O"
5249FMN SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O"
5250#
5251loop_
5252_pdbx_chem_comp_identifier.comp_id
5253_pdbx_chem_comp_identifier.type
5254_pdbx_chem_comp_identifier.program
5255_pdbx_chem_comp_identifier.program_version
5256_pdbx_chem_comp_identifier.identifier
5257FMN "SYSTEMATIC NAME" ACDLabs 12.01 "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol"
5258FMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate"
5259#
5260loop_
5261_pdbx_chem_comp_audit.comp_id
5262_pdbx_chem_comp_audit.action_type
5263_pdbx_chem_comp_audit.date
5264_pdbx_chem_comp_audit.processing_site
5265FMN "Create component" 1999-07-08 RCSB
5266FMN "Modify aromatic_flag" 2011-06-04 RCSB
5267FMN "Modify descriptor" 2011-06-04 RCSB
5268FMN "Modify aromatic_flag" 2016-02-17 RCSB
5269FMN "Modify synonyms" 2020-06-05 PDBE
5270#
5271
5272
5273data_VAL_LSN3
5274#
5275_chem_comp.id VAL_LSN3
5276_chem_comp.name "L-VALINE N-TERMINAL PROTONATED FRAGMENT"
5277_chem_comp.type "L-PEPTIDE LINKING"
5278_chem_comp.pdbx_type ATOMP
5279_chem_comp.formula "C5 H11 N O"
5280_chem_comp.mon_nstd_parent_comp_id VAL
5281_chem_comp.pdbx_synonyms ?
5282_chem_comp.pdbx_formal_charge 0
5283_chem_comp.pdbx_initial_date 2006-12-20
5284_chem_comp.pdbx_modified_date 2008-04-15
5285_chem_comp.pdbx_ambiguous_flag N
5286_chem_comp.pdbx_release_status REL
5287_chem_comp.pdbx_replaced_by ?
5288_chem_comp.pdbx_replaces ?
5289_chem_comp.formula_weight 101.147
5290_chem_comp.one_letter_code V
5291_chem_comp.three_letter_code VAL
5292_chem_comp.pdbx_model_coordinates_details ?
5293_chem_comp.pdbx_model_coordinates_missing_flag N
5294_chem_comp.pdbx_ideal_coordinates_details Corina
5295_chem_comp.pdbx_ideal_coordinates_missing_flag N
5296_chem_comp.pdbx_model_coordinates_db_code ?
5297_chem_comp.pdbx_processing_site ?
5298#
5299loop_
5300_chem_comp_atom.comp_id
5301_chem_comp_atom.atom_id
5302_chem_comp_atom.alt_atom_id
5303_chem_comp_atom.type_symbol
5304_chem_comp_atom.charge
5305_chem_comp_atom.pdbx_align
5306_chem_comp_atom.pdbx_aromatic_flag
5307_chem_comp_atom.pdbx_leaving_atom_flag
5308_chem_comp_atom.pdbx_stereo_config
5309_chem_comp_atom.model_Cartn_x
5310_chem_comp_atom.model_Cartn_y
5311_chem_comp_atom.model_Cartn_z
5312_chem_comp_atom.pdbx_model_Cartn_x_ideal
5313_chem_comp_atom.pdbx_model_Cartn_y_ideal
5314_chem_comp_atom.pdbx_model_Cartn_z_ideal
5315_chem_comp_atom.pdbx_ordinal
5316VAL_LSN3 N N N 1 1 N N N 11.009 2.661 48.464 -0.246 -1.228 -0.816 1
5317VAL_LSN3 CA CA C 0 1 N N S 10.415 3.985 48.550 -0.269 -0.366 0.373 2
5318VAL_LSN3 C C C -1 1 N N N 10.002 4.429 49.975 -1.426 0.594 0.276 3
5319VAL_LSN3 O O O 0 1 N N N 9.312 3.707 50.680 -2.556 0.173 0.198 4
5320VAL_LSN3 CB CB C 0 1 N N N 9.230 4.107 47.566 1.040 0.420 0.459 5
5321VAL_LSN3 CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 2.215 -0.555 0.558 6
5322VAL_LSN3 CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 1.199 1.284 -0.794 7
5323VAL_LSN3 HA HA H 0 1 N N N 11.215 4.683 48.263 -0.382 -0.982 1.265 8
5324VAL_LSN3 HB HB H 0 1 N N N 8.489 3.332 47.810 1.023 1.059 1.342 9
5325VAL_LSN3 HG11 1HG1 H 0 0 N N N 8.427 5.678 48.774 2.232 -1.194 -0.325 10
5326VAL_LSN3 HG12 2HG1 H 0 0 N N N 9.239 6.224 47.267 3.148 0.005 0.619 11
5327VAL_LSN3 HG13 3HG1 H 0 0 N N N 7.616 5.457 47.187 2.102 -1.171 1.450 12
5328VAL_LSN3 HG21 1HG2 H 0 0 N N N 8.812 3.822 45.470 0.362 1.979 -0.864 13
5329VAL_LSN3 HG22 2HG2 H 0 0 N N N 10.335 4.710 45.816 2.132 1.845 -0.733 14
5330VAL_LSN3 HG23 3HG2 H 0 0 N N N 10.252 2.934 46.074 1.216 0.645 -1.676 15
5331VAL_LSN3 H1 H1 H 0 1 N N N 11.145 2.418 47.504 0.529 -1.871 -0.751 16
5332VAL_LSN3 H2 H2 H 0 1 N N N 11.890 2.660 48.936 -1.110 -1.747 -0.873 17
5333VAL_LSN3 H3 H3 H 0 1 N N N 10.400 1.994 48.893 -0.141 -0.658 -1.643 18
5334#
5335loop_
5336_chem_comp_bond.comp_id
5337_chem_comp_bond.atom_id_1
5338_chem_comp_bond.atom_id_2
5339_chem_comp_bond.value_order
5340_chem_comp_bond.pdbx_aromatic_flag
5341_chem_comp_bond.pdbx_stereo_config
5342_chem_comp_bond.pdbx_ordinal
5343VAL_LSN3 N CA SING N N 1
5344VAL_LSN3 CA C SING N N 2
5345VAL_LSN3 CA CB SING N N 3
5346VAL_LSN3 CA HA SING N N 4
5347VAL_LSN3 C O DOUB N N 5
5348VAL_LSN3 CB CG1 SING N N 6
5349VAL_LSN3 CB CG2 SING N N 7
5350VAL_LSN3 CB HB SING N N 8
5351VAL_LSN3 CG1 HG11 SING N N 9
5352VAL_LSN3 CG1 HG12 SING N N 10
5353VAL_LSN3 CG1 HG13 SING N N 11
5354VAL_LSN3 CG2 HG21 SING N N 12
5355VAL_LSN3 CG2 HG22 SING N N 13
5356VAL_LSN3 CG2 HG23 SING N N 14
5357VAL_LSN3 H1 N SING N N 15
5358VAL_LSN3 H2 N SING N N 16
5359VAL_LSN3 H3 N SING N N 17
5360#
5361loop_
5362_pdbx_chem_comp_descriptor.comp_id
5363_pdbx_chem_comp_descriptor.type
5364_pdbx_chem_comp_descriptor.program
5365_pdbx_chem_comp_descriptor.program_version
5366_pdbx_chem_comp_descriptor.descriptor
5367VAL_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])C(C)C
5368VAL_LSN3 InChI InChI 1.01 InChI=1/C5H10NO/c1-4(2)5(6)3-7/h4-5H,6H2,1-2H3/q-1/p+1/t5-/m1/s1
5369VAL_LSN3 SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H]([NH3+])[C-]=O
5370VAL_LSN3 SMILES CACTVS 3.341 CC(C)[CH]([NH3+])[C-]=O
5371VAL_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H]([C-]=O)[NH3+]
5372VAL_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C([C-]=O)[NH3+]
5373#
5374loop_
5375_pdbx_chem_comp_identifier.comp_id
5376_pdbx_chem_comp_identifier.type
5377_pdbx_chem_comp_identifier.program
5378_pdbx_chem_comp_identifier.program_version
5379_pdbx_chem_comp_identifier.identifier
5380VAL_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-methyl-1-oxobutan-1-ide
5381VAL_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-3-methyl-1-oxo-butan-2-yl]azanium
5382#
5383
5384
5385data_GLU_LL
5386#
5387_chem_comp.id GLU_LL
5388_chem_comp.name "L-GLUTAMIC ACID - LINKING EMBEDDED FRAGMENT"
5389_chem_comp.type "L-PEPTIDE LINKING"
5390_chem_comp.pdbx_type ATOMP
5391_chem_comp.formula "C5 H7 N O3"
5392_chem_comp.mon_nstd_parent_comp_id GLU
5393_chem_comp.pdbx_synonyms ?
5394_chem_comp.pdbx_formal_charge -2
5395_chem_comp.pdbx_initial_date 2006-12-20
5396_chem_comp.pdbx_modified_date 2008-04-15
5397_chem_comp.pdbx_ambiguous_flag N
5398_chem_comp.pdbx_release_status REL
5399_chem_comp.pdbx_replaced_by ?
5400_chem_comp.pdbx_replaces ?
5401_chem_comp.formula_weight 129.114
5402_chem_comp.one_letter_code E
5403_chem_comp.three_letter_code GLU
5404_chem_comp.pdbx_model_coordinates_details ?
5405_chem_comp.pdbx_model_coordinates_missing_flag N
5406_chem_comp.pdbx_ideal_coordinates_details Corina
5407_chem_comp.pdbx_ideal_coordinates_missing_flag N
5408_chem_comp.pdbx_model_coordinates_db_code ?
5409_chem_comp.pdbx_processing_site ?
5410#
5411loop_
5412_chem_comp_atom.comp_id
5413_chem_comp_atom.atom_id
5414_chem_comp_atom.alt_atom_id
5415_chem_comp_atom.type_symbol
5416_chem_comp_atom.charge
5417_chem_comp_atom.pdbx_align
5418_chem_comp_atom.pdbx_aromatic_flag
5419_chem_comp_atom.pdbx_leaving_atom_flag
5420_chem_comp_atom.pdbx_stereo_config
5421_chem_comp_atom.model_Cartn_x
5422_chem_comp_atom.model_Cartn_y
5423_chem_comp_atom.model_Cartn_z
5424_chem_comp_atom.pdbx_model_Cartn_x_ideal
5425_chem_comp_atom.pdbx_model_Cartn_y_ideal
5426_chem_comp_atom.pdbx_model_Cartn_z_ideal
5427_chem_comp_atom.pdbx_ordinal
5428GLU_LL N N N -1 1 N N N 88.261 -7.660 -9.990 1.683 1.420 -0.602 1
5429GLU_LL CA CA C 0 1 N N S 87.744 -7.276 -11.334 1.498 0.254 0.272 2
5430GLU_LL C C C -1 1 N N N 88.474 -6.030 -11.811 2.610 -0.735 0.031 3
5431GLU_LL O O O 0 1 N N N 88.969 -5.292 -10.943 3.758 -0.410 0.217 4
5432GLU_LL CB CB C 0 1 N N N 86.234 -7.012 -11.267 0.153 -0.406 -0.037 5
5433GLU_LL CG CG C 0 1 N N N 85.437 -8.194 -10.746 -0.981 0.554 0.326 6
5434GLU_LL CD CD C 0 1 N N N 83.937 -7.944 -10.707 -2.306 -0.095 0.023 7
5435GLU_LL OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -2.340 -1.212 -0.437 8
5436GLU_LL OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 -3.449 0.567 0.263 9
5437GLU_LL H H H 0 1 N N N 89.257 -7.746 -10.027 1.671 1.150 -1.574 10
5438GLU_LL HA HA H 0 1 N N N 87.920 -8.099 -12.043 1.516 0.573 1.314 11
5439GLU_LL HB2 1HB H 0 1 N N N 86.064 -6.160 -10.592 0.101 -0.646 -1.099 12
5440GLU_LL HB3 2HB H 0 1 N N N 85.891 -6.814 -12.293 0.055 -1.321 0.547 13
5441GLU_LL HG2 1HG H 0 1 N N N 85.624 -9.052 -11.408 -0.929 0.794 1.388 14
5442GLU_LL HG3 2HG H 0 1 N N N 85.764 -8.377 -9.712 -0.883 1.470 -0.258 15
5443GLU_LL HE2 HE2 H 0 1 N N N 82.345 -8.328 -9.951 -4.274 0.109 0.052 16
5444#
5445loop_
5446_chem_comp_bond.comp_id
5447_chem_comp_bond.atom_id_1
5448_chem_comp_bond.atom_id_2
5449_chem_comp_bond.value_order
5450_chem_comp_bond.pdbx_aromatic_flag
5451_chem_comp_bond.pdbx_stereo_config
5452_chem_comp_bond.pdbx_ordinal
5453GLU_LL N CA SING N N 1
5454GLU_LL N H SING N N 2
5455GLU_LL CA C SING N N 3
5456GLU_LL CA CB SING N N 4
5457GLU_LL CA HA SING N N 5
5458GLU_LL C O DOUB N N 6
5459GLU_LL CB CG SING N N 7
5460GLU_LL CB HB2 SING N N 8
5461GLU_LL CB HB3 SING N N 9
5462GLU_LL CG CD SING N N 10
5463GLU_LL CG HG2 SING N N 11
5464GLU_LL CG HG3 SING N N 12
5465GLU_LL CD OE1 DOUB N N 13
5466GLU_LL CD OE2 SING N N 14
5467GLU_LL OE2 HE2 SING N N 15
5468#
5469loop_
5470_pdbx_chem_comp_descriptor.comp_id
5471_pdbx_chem_comp_descriptor.type
5472_pdbx_chem_comp_descriptor.program
5473_pdbx_chem_comp_descriptor.program_version
5474_pdbx_chem_comp_descriptor.descriptor
5475GLU_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CCC(=O)O
5476GLU_LL InChI InChI 1.01 InChI=1/C5H7NO3/c6-4(3-7)1-2-5(8)9/h4,6H,1-2H2,(H,8,9)/q-2/t4-/m0/s1
5477GLU_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CCC(O)=O)[C-]=O
5478GLU_LL SMILES CACTVS 3.341 [NH-][CH](CCC(O)=O)[C-]=O
5479GLU_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)[C@@H]([C-]=O)[NH-]
5480GLU_LL SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C([C-]=O)[NH-]
5481#
5482loop_
5483_pdbx_chem_comp_identifier.comp_id
5484_pdbx_chem_comp_identifier.type
5485_pdbx_chem_comp_identifier.program
5486_pdbx_chem_comp_identifier.program_version
5487_pdbx_chem_comp_identifier.identifier
5488GLU_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(2-carboxyethyl)-2-oxoethan-2-idyl]azanide
5489GLU_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-hydroxy-1,5-dioxo-pentan-2-yl]azanide
5490#
5491
5492
5493data_LA
5494#
5495_chem_comp.id LA
5496_chem_comp.name "LANTHANUM (III) ION"
5497_chem_comp.type NON-POLYMER
5498_chem_comp.pdbx_type HETAIN
5499_chem_comp.formula La
5500_chem_comp.mon_nstd_parent_comp_id ?
5501_chem_comp.pdbx_synonyms ?
5502_chem_comp.pdbx_formal_charge 3
5503_chem_comp.pdbx_initial_date 1999-07-08
5504_chem_comp.pdbx_modified_date 2011-06-04
5505_chem_comp.pdbx_ambiguous_flag N
5506_chem_comp.pdbx_release_status REL
5507_chem_comp.pdbx_replaced_by ?
5508_chem_comp.pdbx_replaces ?
5509_chem_comp.formula_weight 138.905
5510_chem_comp.one_letter_code ?
5511_chem_comp.three_letter_code LA
5512_chem_comp.pdbx_model_coordinates_details ?
5513_chem_comp.pdbx_model_coordinates_missing_flag N
5514_chem_comp.pdbx_ideal_coordinates_details ?
5515_chem_comp.pdbx_ideal_coordinates_missing_flag N
5516_chem_comp.pdbx_model_coordinates_db_code ?
5517_chem_comp.pdbx_subcomponent_list ?
5518_chem_comp.pdbx_processing_site RCSB
5519#
5520_chem_comp_atom.comp_id LA
5521_chem_comp_atom.atom_id LA
5522_chem_comp_atom.alt_atom_id LA
5523_chem_comp_atom.type_symbol LA
5524_chem_comp_atom.charge 3
5525_chem_comp_atom.pdbx_align 0
5526_chem_comp_atom.pdbx_aromatic_flag N
5527_chem_comp_atom.pdbx_leaving_atom_flag N
5528_chem_comp_atom.pdbx_stereo_config N
5529_chem_comp_atom.model_Cartn_x 0.000
5530_chem_comp_atom.model_Cartn_y 0.000
5531_chem_comp_atom.model_Cartn_z 0.000
5532_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
5533_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
5534_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
5535_chem_comp_atom.pdbx_component_atom_id LA
5536_chem_comp_atom.pdbx_component_comp_id LA
5537_chem_comp_atom.pdbx_ordinal 1
5538#
5539loop_
5540_pdbx_chem_comp_descriptor.comp_id
5541_pdbx_chem_comp_descriptor.type
5542_pdbx_chem_comp_descriptor.program
5543_pdbx_chem_comp_descriptor.program_version
5544_pdbx_chem_comp_descriptor.descriptor
5545LA SMILES ACDLabs 10.04 "[La+3]"
5546LA SMILES_CANONICAL CACTVS 3.341 "[La+3]"
5547LA SMILES CACTVS 3.341 "[La+3]"
5548LA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[La+3]"
5549LA SMILES "OpenEye OEToolkits" 1.5.0 "[La+3]"
5550LA InChI InChI 1.03 InChI=1S/La/q+3
5551LA InChIKey InChI 1.03 CZMAIROVPAYCMU-UHFFFAOYSA-N
5552#
5553loop_
5554_pdbx_chem_comp_identifier.comp_id
5555_pdbx_chem_comp_identifier.type
5556_pdbx_chem_comp_identifier.program
5557_pdbx_chem_comp_identifier.program_version
5558_pdbx_chem_comp_identifier.identifier
5559LA "SYSTEMATIC NAME" ACDLabs 10.04 lanthanum
5560LA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "lanthanum(+3) cation"
5561#
5562loop_
5563_pdbx_chem_comp_audit.comp_id
5564_pdbx_chem_comp_audit.action_type
5565_pdbx_chem_comp_audit.date
5566_pdbx_chem_comp_audit.processing_site
5567LA "Create component" 1999-07-08 RCSB
5568LA "Modify descriptor" 2011-06-04 RCSB
5569#
5570
5571
5572data_MN
5573#
5574_chem_comp.id MN
5575_chem_comp.name "MANGANESE (II) ION"
5576_chem_comp.type NON-POLYMER
5577_chem_comp.pdbx_type HETAI
5578_chem_comp.formula Mn
5579_chem_comp.mon_nstd_parent_comp_id ?
5580_chem_comp.pdbx_synonyms ?
5581_chem_comp.pdbx_formal_charge 2
5582_chem_comp.pdbx_initial_date 1999-07-08
5583_chem_comp.pdbx_modified_date 2011-06-04
5584_chem_comp.pdbx_ambiguous_flag N
5585_chem_comp.pdbx_release_status REL
5586_chem_comp.pdbx_replaced_by ?
5587_chem_comp.pdbx_replaces ?
5588_chem_comp.formula_weight 54.938
5589_chem_comp.one_letter_code ?
5590_chem_comp.three_letter_code MN
5591_chem_comp.pdbx_model_coordinates_details ?
5592_chem_comp.pdbx_model_coordinates_missing_flag N
5593_chem_comp.pdbx_ideal_coordinates_details ?
5594_chem_comp.pdbx_ideal_coordinates_missing_flag N
5595_chem_comp.pdbx_model_coordinates_db_code ?
5596_chem_comp.pdbx_subcomponent_list ?
5597_chem_comp.pdbx_processing_site RCSB
5598#
5599_chem_comp_atom.comp_id MN
5600_chem_comp_atom.atom_id MN
5601_chem_comp_atom.alt_atom_id MN
5602_chem_comp_atom.type_symbol MN
5603_chem_comp_atom.charge 2
5604_chem_comp_atom.pdbx_align 0
5605_chem_comp_atom.pdbx_aromatic_flag N
5606_chem_comp_atom.pdbx_leaving_atom_flag N
5607_chem_comp_atom.pdbx_stereo_config N
5608_chem_comp_atom.model_Cartn_x 0.000
5609_chem_comp_atom.model_Cartn_y 0.000
5610_chem_comp_atom.model_Cartn_z 0.000
5611_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
5612_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
5613_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
5614_chem_comp_atom.pdbx_component_atom_id MN
5615_chem_comp_atom.pdbx_component_comp_id MN
5616_chem_comp_atom.pdbx_ordinal 1
5617#
5618loop_
5619_pdbx_chem_comp_descriptor.comp_id
5620_pdbx_chem_comp_descriptor.type
5621_pdbx_chem_comp_descriptor.program
5622_pdbx_chem_comp_descriptor.program_version
5623_pdbx_chem_comp_descriptor.descriptor
5624MN SMILES ACDLabs 10.04 "[Mn+2]"
5625MN SMILES_CANONICAL CACTVS 3.341 "[Mn++]"
5626MN SMILES CACTVS 3.341 "[Mn++]"
5627MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Mn+2]"
5628MN SMILES "OpenEye OEToolkits" 1.5.0 "[Mn+2]"
5629MN InChI InChI 1.03 InChI=1S/Mn/q+2
5630MN InChIKey InChI 1.03 WAEMQWOKJMHJLA-UHFFFAOYSA-N
5631#
5632loop_
5633_pdbx_chem_comp_identifier.comp_id
5634_pdbx_chem_comp_identifier.type
5635_pdbx_chem_comp_identifier.program
5636_pdbx_chem_comp_identifier.program_version
5637_pdbx_chem_comp_identifier.identifier
5638MN "SYSTEMATIC NAME" ACDLabs 10.04 "manganese(2+)"
5639MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "manganese(+2) cation"
5640#
5641loop_
5642_pdbx_chem_comp_audit.comp_id
5643_pdbx_chem_comp_audit.action_type
5644_pdbx_chem_comp_audit.date
5645_pdbx_chem_comp_audit.processing_site
5646MN "Create component" 1999-07-08 RCSB
5647MN "Modify descriptor" 2011-06-04 RCSB
5648#
5649
5650
5651data_BTK
5652#
5653_chem_comp.id BTK
5654_chem_comp.name N~6~-butanoyl-L-lysine
5655_chem_comp.type "L-peptide linking"
5656_chem_comp.pdbx_type ATOMP
5657_chem_comp.formula "C10 H20 N2 O3"
5658_chem_comp.mon_nstd_parent_comp_id LYS
5659_chem_comp.pdbx_synonyms ?
5660_chem_comp.pdbx_formal_charge 0
5661_chem_comp.pdbx_initial_date 2010-05-18
5662_chem_comp.pdbx_modified_date 2011-06-04
5663_chem_comp.pdbx_ambiguous_flag N
5664_chem_comp.pdbx_release_status REL
5665_chem_comp.pdbx_replaced_by ?
5666_chem_comp.pdbx_replaces ?
5667_chem_comp.formula_weight 216.277
5668_chem_comp.one_letter_code ?
5669_chem_comp.three_letter_code BTK
5670_chem_comp.pdbx_model_coordinates_details ?
5671_chem_comp.pdbx_model_coordinates_missing_flag N
5672_chem_comp.pdbx_ideal_coordinates_details Corina
5673_chem_comp.pdbx_ideal_coordinates_missing_flag N
5674_chem_comp.pdbx_model_coordinates_db_code 3MUL
5675_chem_comp.pdbx_subcomponent_list ?
5676_chem_comp.pdbx_processing_site PDBJ
5677#
5678loop_
5679_chem_comp_atom.comp_id
5680_chem_comp_atom.atom_id
5681_chem_comp_atom.alt_atom_id
5682_chem_comp_atom.type_symbol
5683_chem_comp_atom.charge
5684_chem_comp_atom.pdbx_align
5685_chem_comp_atom.pdbx_aromatic_flag
5686_chem_comp_atom.pdbx_leaving_atom_flag
5687_chem_comp_atom.pdbx_stereo_config
5688_chem_comp_atom.model_Cartn_x
5689_chem_comp_atom.model_Cartn_y
5690_chem_comp_atom.model_Cartn_z
5691_chem_comp_atom.pdbx_model_Cartn_x_ideal
5692_chem_comp_atom.pdbx_model_Cartn_y_ideal
5693_chem_comp_atom.pdbx_model_Cartn_z_ideal
5694_chem_comp_atom.pdbx_component_atom_id
5695_chem_comp_atom.pdbx_component_comp_id
5696_chem_comp_atom.pdbx_ordinal
5697BTK C C C 0 1 N N N -3.398 -9.651 -6.575 -5.076 -0.378 -0.022 C BTK 1
5698BTK N N N 0 1 N N N -4.463 -11.016 -4.872 -3.899 1.704 0.406 N BTK 2
5699BTK O O O 0 1 N N N -3.963 -9.491 -7.672 -5.735 -0.132 0.961 O BTK 3
5700BTK CA CA C 0 1 N N S -4.179 -9.670 -5.293 -3.839 0.429 -0.320 CA BTK 4
5701BTK CB CB C 0 1 N N N -3.392 -9.082 -4.145 -2.601 -0.353 0.125 CB BTK 5
5702BTK CD CD C 0 1 N N N -3.345 -7.402 -2.307 -0.103 -0.373 0.155 CD BTK 6
5703BTK CE CE C 0 1 N N N -3.569 -7.672 -0.853 1.158 0.389 -0.259 CE BTK 7
5704BTK CG CG C 0 1 N N N -4.234 -8.219 -3.204 -1.341 0.409 -0.289 CG BTK 8
5705BTK NZ NZ N 0 1 N N N -4.166 -6.545 -0.186 2.343 -0.360 0.167 NZ BTK 9
5706BTK CAA CAA C 0 1 N N N -5.849 -5.632 0.981 7.291 -0.667 0.376 CAA BTK 10
5707BTK OAD OAD O 0 1 N N N -2.381 -5.628 -0.272 3.701 1.177 -0.679 OAD BTK 11
5708BTK CAF CAF C 0 1 N N N -5.285 -4.312 1.326 6.054 0.115 -0.069 CAF BTK 12
5709BTK CAJ CAJ C 0 1 N N N -3.883 -4.261 0.799 4.793 -0.647 0.345 CAJ BTK 13
5710BTK CAN CAN C 0 1 N N N -3.447 -5.518 0.083 3.574 0.123 -0.093 CAN BTK 14
5711BTK OXT OXT O 0 1 N Y N -1.979 -9.821 -6.535 -5.444 -1.373 -0.845 OXT BTK 15
5712BTK H H H 0 1 N N N -4.983 -10.996 -4.018 -4.672 2.268 0.084 H BTK 16
5713BTK H2 H2 H 0 1 N Y N -4.999 -11.480 -5.577 -3.954 1.552 1.402 H2 BTK 17
5714BTK HA HA H 0 1 N N N -5.091 -9.093 -5.507 -3.781 0.622 -1.391 HA BTK 18
5715BTK HB2 HB2 H 0 1 N N N -2.968 -9.912 -3.561 -2.615 -0.470 1.209 HB2 BTK 19
5716BTK HB3 HB3 H 0 1 N N N -2.594 -8.452 -4.565 -2.603 -1.336 -0.346 HB3 BTK 20
5717BTK HD2 HD2 H 0 1 N N N -3.550 -6.338 -2.496 -0.105 -1.356 -0.316 HD2 BTK 21
5718BTK HD3 HD3 H 0 1 N N N -2.299 -7.644 -2.545 -0.117 -0.490 1.239 HD3 BTK 22
5719BTK HE2 HE2 H 0 1 N N N -4.241 -8.537 -0.754 1.172 0.505 -1.343 HE2 BTK 23
5720BTK HE3 HE3 H 0 1 N N N -2.599 -7.888 -0.381 1.160 1.371 0.212 HE3 BTK 24
5721BTK HG2 HG2 H 0 1 N N N -4.864 -7.543 -3.801 -1.327 0.525 -1.373 HG2 BTK 25
5722BTK HG3 HG3 H 0 1 N N N -4.869 -8.871 -2.586 -1.338 1.391 0.182 HG3 BTK 26
5723BTK HNZ HNZ H 0 1 N N N -5.134 -6.563 0.066 2.241 -1.203 0.636 HNZ BTK 27
5724BTK HAA HAA H 0 1 N N N -6.881 -5.700 1.356 8.189 -0.124 0.080 HAA BTK 28
5725BTK HAAA HAAA H 0 0 N N N -5.847 -5.757 -0.112 7.277 -0.784 1.459 HAAA BTK 29
5726BTK HAAB HAAB H 0 0 N N N -5.239 -6.423 1.442 7.289 -1.650 -0.096 HAAB BTK 30
5727BTK HAF HAF H 0 1 N N N -5.888 -3.513 0.870 6.056 1.097 0.402 HAF BTK 31
5728BTK HAFA HAFA H 0 0 N N N -5.282 -4.177 2.418 6.068 0.231 -1.153 HAFA BTK 32
5729BTK HAJ HAJ H 0 1 N N N -3.819 -3.425 0.087 4.791 -1.630 -0.126 HAJ BTK 33
5730BTK HAJA HAJA H 0 0 N N N -3.206 -4.104 1.651 4.779 -0.764 1.429 HAJA BTK 34
5731BTK HXT HXT H 0 1 N Y N -1.630 -9.787 -7.418 -6.242 -1.865 -0.610 HXT BTK 35
5732#
5733loop_
5734_chem_comp_bond.comp_id
5735_chem_comp_bond.atom_id_1
5736_chem_comp_bond.atom_id_2
5737_chem_comp_bond.value_order
5738_chem_comp_bond.pdbx_aromatic_flag
5739_chem_comp_bond.pdbx_stereo_config
5740_chem_comp_bond.pdbx_ordinal
5741BTK C O DOUB N N 1
5742BTK C CA SING N N 2
5743BTK C OXT SING N N 3
5744BTK N CA SING N N 4
5745BTK N H SING N N 5
5746BTK N H2 SING N N 6
5747BTK CA CB SING N N 7
5748BTK CA HA SING N N 8
5749BTK CB CG SING N N 9
5750BTK CB HB2 SING N N 10
5751BTK CB HB3 SING N N 11
5752BTK CD CE SING N N 12
5753BTK CD CG SING N N 13
5754BTK CD HD2 SING N N 14
5755BTK CD HD3 SING N N 15
5756BTK CE NZ SING N N 16
5757BTK CE HE2 SING N N 17
5758BTK CE HE3 SING N N 18
5759BTK CG HG2 SING N N 19
5760BTK CG HG3 SING N N 20
5761BTK NZ CAN SING N N 21
5762BTK NZ HNZ SING N N 22
5763BTK CAA CAF SING N N 23
5764BTK CAA HAA SING N N 24
5765BTK CAA HAAA SING N N 25
5766BTK CAA HAAB SING N N 26
5767BTK OAD CAN DOUB N N 27
5768BTK CAF CAJ SING N N 28
5769BTK CAF HAF SING N N 29
5770BTK CAF HAFA SING N N 30
5771BTK CAJ CAN SING N N 31
5772BTK CAJ HAJ SING N N 32
5773BTK CAJ HAJA SING N N 33
5774BTK OXT HXT SING N N 34
5775#
5776loop_
5777_pdbx_chem_comp_descriptor.comp_id
5778_pdbx_chem_comp_descriptor.type
5779_pdbx_chem_comp_descriptor.program
5780_pdbx_chem_comp_descriptor.program_version
5781_pdbx_chem_comp_descriptor.descriptor
5782BTK SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(=O)CCC"
5783BTK SMILES_CANONICAL CACTVS 3.370 "CCCC(=O)NCCCC[C@H](N)C(O)=O"
5784BTK SMILES CACTVS 3.370 "CCCC(=O)NCCCC[CH](N)C(O)=O"
5785BTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)NCCCC[C@@H](C(=O)O)N"
5786BTK SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)NCCCCC(C(=O)O)N"
5787BTK InChI InChI 1.03 "InChI=1S/C10H20N2O3/c1-2-5-9(13)12-7-4-3-6-8(11)10(14)15/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1"
5788BTK InChIKey InChI 1.03 VRWLRMTUPOYQFV-QMMMGPOBSA-N
5789#
5790loop_
5791_pdbx_chem_comp_identifier.comp_id
5792_pdbx_chem_comp_identifier.type
5793_pdbx_chem_comp_identifier.program
5794_pdbx_chem_comp_identifier.program_version
5795_pdbx_chem_comp_identifier.identifier
5796BTK "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-butanoyl-L-lysine
5797BTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-6-(butanoylamino)hexanoic acid"
5798#
5799loop_
5800_pdbx_chem_comp_audit.comp_id
5801_pdbx_chem_comp_audit.action_type
5802_pdbx_chem_comp_audit.date
5803_pdbx_chem_comp_audit.processing_site
5804BTK "Create component" 2010-05-18 PDBJ
5805BTK "Modify descriptor" 2011-06-04 RCSB
5806#
5807
5808
5809data_RIP
5810#
5811_chem_comp.id RIP
5812_chem_comp.name "RIBOSE(PYRANOSE FORM)"
5813_chem_comp.type "D-saccharide, beta linking"
5814_chem_comp.pdbx_type ATOMS
5815_chem_comp.formula "C5 H10 O5"
5816_chem_comp.mon_nstd_parent_comp_id ?
5817_chem_comp.pdbx_synonyms ?
5818_chem_comp.pdbx_formal_charge 0
5819_chem_comp.pdbx_initial_date 1999-07-08
5820_chem_comp.pdbx_modified_date 2019-12-09
5821_chem_comp.pdbx_ambiguous_flag N
5822_chem_comp.pdbx_release_status REL
5823_chem_comp.pdbx_replaced_by ?
5824_chem_comp.pdbx_replaces ?
5825_chem_comp.formula_weight 150.130
5826_chem_comp.one_letter_code ?
5827_chem_comp.three_letter_code RIP
5828_chem_comp.pdbx_model_coordinates_details ?
5829_chem_comp.pdbx_model_coordinates_missing_flag N
5830_chem_comp.pdbx_ideal_coordinates_details ?
5831_chem_comp.pdbx_ideal_coordinates_missing_flag N
5832_chem_comp.pdbx_model_coordinates_db_code 1DRK
5833_chem_comp.pdbx_subcomponent_list ?
5834_chem_comp.pdbx_processing_site RCSB
5835#
5836loop_
5837_chem_comp_atom.comp_id
5838_chem_comp_atom.atom_id
5839_chem_comp_atom.alt_atom_id
5840_chem_comp_atom.type_symbol
5841_chem_comp_atom.charge
5842_chem_comp_atom.pdbx_align
5843_chem_comp_atom.pdbx_aromatic_flag
5844_chem_comp_atom.pdbx_leaving_atom_flag
5845_chem_comp_atom.pdbx_stereo_config
5846_chem_comp_atom.model_Cartn_x
5847_chem_comp_atom.model_Cartn_y
5848_chem_comp_atom.model_Cartn_z
5849_chem_comp_atom.pdbx_model_Cartn_x_ideal
5850_chem_comp_atom.pdbx_model_Cartn_y_ideal
5851_chem_comp_atom.pdbx_model_Cartn_z_ideal
5852_chem_comp_atom.pdbx_component_atom_id
5853_chem_comp_atom.pdbx_component_comp_id
5854_chem_comp_atom.pdbx_ordinal
5855RIP C1 C1 C 0 1 N N R 49.732 33.632 43.618 0.538 0.292 -1.219 C1 RIP 1
5856RIP C2 C2 C 0 1 N N R 49.036 33.099 44.894 -0.651 -0.575 -0.803 C2 RIP 2
5857RIP C3 C3 C 0 1 N N R 48.701 34.269 45.823 -0.960 -0.326 0.677 C3 RIP 3
5858RIP C4 C4 C 0 1 N N R 49.947 35.132 46.049 0.322 -0.541 1.489 C4 RIP 4
5859RIP C5 C5 C 0 1 N N N 50.577 35.563 44.747 1.438 0.324 0.899 C5 RIP 5
5860RIP O1 O1 O 0 1 N Y N 50.148 32.576 42.779 0.812 0.086 -2.606 O1 RIP 6
5861RIP O2 O2 O 0 1 N N N 47.840 32.383 44.582 -1.791 -0.235 -1.595 O2 RIP 7
5862RIP O3 O3 O 0 1 N N N 47.653 35.053 45.273 -1.419 1.015 0.852 O3 RIP 8
5863RIP O4 O4 O 0 1 N N N 49.611 36.278 46.764 0.095 -0.167 2.849 O4 RIP 9
5864RIP O5 O5 O 0 1 N N N 50.878 34.425 43.967 1.686 -0.061 -0.450 O5 RIP 10
5865RIP H1 H1 H 0 1 N N N 48.988 34.257 43.071 0.298 1.342 -1.049 H1 RIP 11
5866RIP H2 H2 H 0 1 N N N 49.738 32.395 45.398 -0.405 -1.627 -0.950 H2 RIP 12
5867RIP H3 H3 H 0 1 N N N 48.360 33.862 46.803 -1.729 -1.022 1.013 H3 RIP 13
5868RIP H4 H4 H 0 1 N N N 50.675 34.507 46.616 0.611 -1.591 1.442 H4 RIP 14
5869RIP H51 1H5 H 0 1 N N N 49.942 36.295 44.195 1.138 1.371 0.927 H51 RIP 15
5870RIP H52 2H5 H 0 1 N N N 51.469 36.211 44.906 2.347 0.192 1.486 H52 RIP 16
5871RIP HO1 HO1 H 0 1 N Y N 50.575 32.903 41.996 1.563 0.653 -2.829 HO1 RIP 17
5872RIP HO2 HO2 H 0 1 N Y N 47.412 32.055 45.365 -1.551 -0.402 -2.516 HO2 RIP 18
5873RIP HO3 HO3 H 0 1 N Y N 47.445 35.779 45.849 -1.601 1.128 1.795 HO3 RIP 19
5874RIP HO4 HO4 H 0 1 N Y N 50.383 36.813 46.904 0.926 -0.315 3.322 HO4 RIP 20
5875#
5876loop_
5877_chem_comp_bond.comp_id
5878_chem_comp_bond.atom_id_1
5879_chem_comp_bond.atom_id_2
5880_chem_comp_bond.value_order
5881_chem_comp_bond.pdbx_aromatic_flag
5882_chem_comp_bond.pdbx_stereo_config
5883_chem_comp_bond.pdbx_ordinal
5884RIP C1 C2 SING N N 1
5885RIP C1 O1 SING N N 2
5886RIP C1 O5 SING N N 3
5887RIP C1 H1 SING N N 4
5888RIP C2 C3 SING N N 5
5889RIP C2 O2 SING N N 6
5890RIP C2 H2 SING N N 7
5891RIP C3 C4 SING N N 8
5892RIP C3 O3 SING N N 9
5893RIP C3 H3 SING N N 10
5894RIP C4 C5 SING N N 11
5895RIP C4 O4 SING N N 12
5896RIP C4 H4 SING N N 13
5897RIP C5 O5 SING N N 14
5898RIP C5 H51 SING N N 15
5899RIP C5 H52 SING N N 16
5900RIP O1 HO1 SING N N 17
5901RIP O2 HO2 SING N N 18
5902RIP O3 HO3 SING N N 19
5903RIP O4 HO4 SING N N 20
5904#
5905loop_
5906_pdbx_chem_comp_descriptor.comp_id
5907_pdbx_chem_comp_descriptor.type
5908_pdbx_chem_comp_descriptor.program
5909_pdbx_chem_comp_descriptor.program_version
5910_pdbx_chem_comp_descriptor.descriptor
5911RIP SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
5912RIP SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O"
5913RIP SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
5914RIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O"
5915RIP SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
5916RIP InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1"
5917RIP InChIKey InChI 1.03 SRBFZHDQGSBBOR-TXICZTDVSA-N
5918#
5919loop_
5920_pdbx_chem_comp_identifier.comp_id
5921_pdbx_chem_comp_identifier.type
5922_pdbx_chem_comp_identifier.program
5923_pdbx_chem_comp_identifier.program_version
5924_pdbx_chem_comp_identifier.identifier
5925RIP "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-ribopyranose
5926RIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-oxane-2,3,4,5-tetrol"
5927RIP "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DRibpb
5928RIP "COMMON NAME" GMML 1.0 b-D-ribopyranose
5929RIP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Ribp
5930RIP "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rib
5931#
5932loop_
5933_pdbx_chem_comp_feature.comp_id
5934_pdbx_chem_comp_feature.source
5935_pdbx_chem_comp_feature.type
5936_pdbx_chem_comp_feature.value
5937RIP PDB "CARBOHYDRATE ISOMER" D
5938RIP PDB "CARBOHYDRATE RING" pyranose
5939RIP PDB "CARBOHYDRATE ANOMER" beta
5940#
5941loop_
5942_pdbx_chem_comp_audit.comp_id
5943_pdbx_chem_comp_audit.action_type
5944_pdbx_chem_comp_audit.date
5945_pdbx_chem_comp_audit.processing_site
5946RIP "Create component" 1999-07-08 RCSB
5947RIP "Modify descriptor" 2011-06-04 RCSB
5948RIP "Other modification" 2019-08-12 RCSB
5949RIP "Other modification" 2019-12-19 RCSB
5950#
5951
5952
5953data_32O
5954#
5955_chem_comp.id 32O
5956_chem_comp.name beta-L-ribofuranose
5957_chem_comp.type "L-saccharide, beta linking"
5958_chem_comp.pdbx_type ATOMS
5959_chem_comp.formula "C5 H10 O5"
5960_chem_comp.mon_nstd_parent_comp_id ?
5961_chem_comp.pdbx_synonyms ?
5962_chem_comp.pdbx_formal_charge 0
5963_chem_comp.pdbx_initial_date 2014-05-29
5964_chem_comp.pdbx_modified_date 2019-12-09
5965_chem_comp.pdbx_ambiguous_flag N
5966_chem_comp.pdbx_release_status REL
5967_chem_comp.pdbx_replaced_by ?
5968_chem_comp.pdbx_replaces ?
5969_chem_comp.formula_weight 150.130
5970_chem_comp.one_letter_code ?
5971_chem_comp.three_letter_code 32O
5972_chem_comp.pdbx_model_coordinates_details ?
5973_chem_comp.pdbx_model_coordinates_missing_flag N
5974_chem_comp.pdbx_ideal_coordinates_details Corina
5975_chem_comp.pdbx_ideal_coordinates_missing_flag N
5976_chem_comp.pdbx_model_coordinates_db_code 4QEH
5977_chem_comp.pdbx_subcomponent_list ?
5978_chem_comp.pdbx_processing_site RCSB
5979#
5980loop_
5981_chem_comp_atom.comp_id
5982_chem_comp_atom.atom_id
5983_chem_comp_atom.alt_atom_id
5984_chem_comp_atom.type_symbol
5985_chem_comp_atom.charge
5986_chem_comp_atom.pdbx_align
5987_chem_comp_atom.pdbx_aromatic_flag
5988_chem_comp_atom.pdbx_leaving_atom_flag
5989_chem_comp_atom.pdbx_stereo_config
5990_chem_comp_atom.model_Cartn_x
5991_chem_comp_atom.model_Cartn_y
5992_chem_comp_atom.model_Cartn_z
5993_chem_comp_atom.pdbx_model_Cartn_x_ideal
5994_chem_comp_atom.pdbx_model_Cartn_y_ideal
5995_chem_comp_atom.pdbx_model_Cartn_z_ideal
5996_chem_comp_atom.pdbx_component_atom_id
5997_chem_comp_atom.pdbx_component_comp_id
5998_chem_comp_atom.pdbx_ordinal
599932O "O5'" "O5'" O 0 1 N N N -9.279 -19.155 -45.258 -3.260 -0.495 -0.282 "O5'" 32O 1
600032O "C5'" "C5'" C 0 1 N N N -10.355 -18.482 -45.914 -2.305 0.296 0.427 "C5'" 32O 2
600132O "C4'" "C4'" C 0 1 N N S -11.328 -17.769 -44.940 -0.938 0.175 -0.250 "C4'" 32O 3
600232O "O4'" "O4'" O 0 1 N N N -12.360 -18.680 -44.483 -0.431 -1.171 -0.120 "O4'" 32O 4
600332O "C3'" "C3'" C 0 1 N N R -12.008 -16.603 -45.630 0.101 1.059 0.474 "C3'" 32O 5
600432O "O3'" "O3'" O 0 1 N N N -11.423 -15.326 -45.201 0.272 2.298 -0.218 "O3'" 32O 6
600532O "C2'" "C2'" C 0 1 N N S -13.451 -16.743 -45.147 1.401 0.227 0.425 "C2'" 32O 7
600632O "O2'" "O2'" O 0 1 N N N -13.621 -16.104 -43.864 2.416 0.926 -0.298 "O2'" 32O 8
600732O "C1'" "C1'" C 0 1 N N S -13.628 -18.261 -45.007 0.994 -1.062 -0.322 "C1'" 32O 9
600832O "O1'" "O1'" O 0 1 N Y N -13.958 -18.847 -46.296 1.665 -2.194 0.237 "O1'" 32O 10
600932O H1 H1 H 0 1 N Y N -8.722 -19.569 -45.906 -4.151 -0.466 0.092 H1 32O 11
601032O H2 H2 H 0 1 N N N -9.931 -17.729 -46.595 -2.622 1.339 0.421 H2 32O 12
601132O H3 H3 H 0 1 N N N -10.925 -19.222 -46.495 -2.234 -0.056 1.456 H3 32O 13
601232O H4 H4 H 0 1 N N N -10.752 -17.392 -44.082 -1.010 0.453 -1.301 H4 32O 14
601332O H5 H5 H 0 1 N N N -11.957 -16.718 -46.723 -0.200 1.238 1.506 H5 32O 15
601432O H6 H6 H 0 1 N Y N -10.528 -15.266 -45.514 0.957 2.868 0.159 H6 32O 16
601532O H7 H7 H 0 1 N N N -14.149 -16.343 -45.897 1.743 -0.007 1.433 H7 32O 17
601632O H8 H8 H 0 1 N Y N -14.522 -16.200 -43.579 3.255 0.449 -0.360 H8 32O 18
601732O H9 H9 H 0 1 N N N -14.430 -18.464 -44.282 1.221 -0.972 -1.385 H9 32O 19
601832O H10 H10 H 0 1 N Y N -14.066 -19.786 -46.199 1.447 -3.032 -0.194 H10 32O 20
6019#
6020loop_
6021_chem_comp_bond.comp_id
6022_chem_comp_bond.atom_id_1
6023_chem_comp_bond.atom_id_2
6024_chem_comp_bond.value_order
6025_chem_comp_bond.pdbx_aromatic_flag
6026_chem_comp_bond.pdbx_stereo_config
6027_chem_comp_bond.pdbx_ordinal
602832O "O1'" "C1'" SING N N 1
602932O "C5'" "O5'" SING N N 2
603032O "C5'" "C4'" SING N N 3
603132O "C3'" "O3'" SING N N 4
603232O "C3'" "C2'" SING N N 5
603332O "C3'" "C4'" SING N N 6
603432O "C2'" "C1'" SING N N 7
603532O "C2'" "O2'" SING N N 8
603632O "C1'" "O4'" SING N N 9
603732O "C4'" "O4'" SING N N 10
603832O "O5'" H1 SING N N 11
603932O "C5'" H2 SING N N 12
604032O "C5'" H3 SING N N 13
604132O "C4'" H4 SING N N 14
604232O "C3'" H5 SING N N 15
604332O "O3'" H6 SING N N 16
604432O "C2'" H7 SING N N 17
604532O "O2'" H8 SING N N 18
604632O "C1'" H9 SING N N 19
604732O "O1'" H10 SING N N 20
6048#
6049loop_
6050_pdbx_chem_comp_descriptor.comp_id
6051_pdbx_chem_comp_descriptor.type
6052_pdbx_chem_comp_descriptor.program
6053_pdbx_chem_comp_descriptor.program_version
6054_pdbx_chem_comp_descriptor.descriptor
605532O SMILES ACDLabs 12.01 "OC1C(OC(O)C1O)CO"
605632O InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1"
605732O InChIKey InChI 1.03 HMFHBZSHGGEWLO-FCAWWPLPSA-N
605832O SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O"
605932O SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
606032O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O"
606132O SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)O)O)O)O"
6062#
6063loop_
6064_pdbx_chem_comp_identifier.comp_id
6065_pdbx_chem_comp_identifier.type
6066_pdbx_chem_comp_identifier.program
6067_pdbx_chem_comp_identifier.program_version
6068_pdbx_chem_comp_identifier.identifier
606932O "SYSTEMATIC NAME" ACDLabs 12.01 beta-L-ribofuranose
607032O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol"
607132O "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRibfb
607232O "COMMON NAME" GMML 1.0 b-L-ribofuranose
607332O "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Ribf
607432O "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rib
6075#
6076loop_
6077_pdbx_chem_comp_feature.comp_id
6078_pdbx_chem_comp_feature.source
6079_pdbx_chem_comp_feature.type
6080_pdbx_chem_comp_feature.value
608132O PDB "CARBOHYDRATE ISOMER" L
608232O PDB "CARBOHYDRATE RING" furanose
608332O PDB "CARBOHYDRATE ANOMER" beta
6084#
6085loop_
6086_pdbx_chem_comp_audit.comp_id
6087_pdbx_chem_comp_audit.action_type
6088_pdbx_chem_comp_audit.date
6089_pdbx_chem_comp_audit.processing_site
609032O "Create component" 2014-05-29 RCSB
609132O "Initial release" 2014-09-03 RCSB
609232O "Other modification" 2019-08-12 RCSB
609332O "Other modification" 2019-12-19 RCSB
6094#
6095
6096
6097data_SER_LEO2
6098#
6099_chem_comp.id SER_LEO2
6100_chem_comp.name "L-SERINE C-TERMINAL DEPROTONATED FRAGMENT"
6101_chem_comp.type "L-PEPTIDE LINKING"
6102_chem_comp.pdbx_type ATOMP
6103_chem_comp.formula "C3 H5 N O3"
6104_chem_comp.mon_nstd_parent_comp_id SER
6105_chem_comp.pdbx_synonyms ?
6106_chem_comp.pdbx_formal_charge -2
6107_chem_comp.pdbx_initial_date 2006-12-20
6108_chem_comp.pdbx_modified_date 2008-04-15
6109_chem_comp.pdbx_ambiguous_flag N
6110_chem_comp.pdbx_release_status REL
6111_chem_comp.pdbx_replaced_by ?
6112_chem_comp.pdbx_replaces ?
6113_chem_comp.formula_weight 103.077
6114_chem_comp.one_letter_code S
6115_chem_comp.three_letter_code SER
6116_chem_comp.pdbx_model_coordinates_details ?
6117_chem_comp.pdbx_model_coordinates_missing_flag N
6118_chem_comp.pdbx_ideal_coordinates_details Corina
6119_chem_comp.pdbx_ideal_coordinates_missing_flag N
6120_chem_comp.pdbx_model_coordinates_db_code ?
6121_chem_comp.pdbx_processing_site ?
6122#
6123loop_
6124_chem_comp_atom.comp_id
6125_chem_comp_atom.atom_id
6126_chem_comp_atom.alt_atom_id
6127_chem_comp_atom.type_symbol
6128_chem_comp_atom.charge
6129_chem_comp_atom.pdbx_align
6130_chem_comp_atom.pdbx_aromatic_flag
6131_chem_comp_atom.pdbx_leaving_atom_flag
6132_chem_comp_atom.pdbx_stereo_config
6133_chem_comp_atom.model_Cartn_x
6134_chem_comp_atom.model_Cartn_y
6135_chem_comp_atom.model_Cartn_z
6136_chem_comp_atom.pdbx_model_Cartn_x_ideal
6137_chem_comp_atom.pdbx_model_Cartn_y_ideal
6138_chem_comp_atom.pdbx_model_Cartn_z_ideal
6139_chem_comp_atom.pdbx_ordinal
6140SER_LEO2 N N N -1 1 N N N 88.198 -7.658 -9.979 -0.439 1.626 0.304 1
6141SER_LEO2 CA CA C 0 1 N N S 87.782 -7.276 -11.358 -0.230 0.179 0.452 2
6142SER_LEO2 C C C 0 1 N N N 88.571 -6.062 -11.818 1.182 -0.167 0.055 3
6143SER_LEO2 O O O 0 1 N N N 89.008 -5.296 -10.944 1.621 -1.283 0.275 4
6144SER_LEO2 CB CB C 0 1 N N N 86.286 -6.966 -11.391 -1.212 -0.573 -0.449 5
6145SER_LEO2 OG OG O 0 1 N N N 85.543 -8.096 -10.989 -2.548 -0.336 0.001 6
6146SER_LEO2 OXT OXT O -1 1 N Y N 88.737 -5.884 -13.035 1.885 0.669 -0.486 7
6147SER_LEO2 H H H 0 1 N N N 89.194 -7.744 -9.942 -0.291 1.917 -0.651 8
6148SER_LEO2 HA HA H 0 1 N N N 87.986 -8.118 -12.036 -0.396 -0.107 1.490 9
6149SER_LEO2 HB2 1HB H 0 1 N N N 86.074 -6.132 -10.706 -1.106 -0.221 -1.475 10
6150SER_LEO2 HB3 2HB H 0 1 N N N 85.999 -6.695 -12.418 -0.998 -1.641 -0.407 11
6151SER_LEO2 HG HG H 0 1 N N N 85.376 -8.650 -11.742 -3.225 -0.784 -0.525 12
6152#
6153loop_
6154_chem_comp_bond.comp_id
6155_chem_comp_bond.atom_id_1
6156_chem_comp_bond.atom_id_2
6157_chem_comp_bond.value_order
6158_chem_comp_bond.pdbx_aromatic_flag
6159_chem_comp_bond.pdbx_stereo_config
6160_chem_comp_bond.pdbx_ordinal
6161SER_LEO2 N CA SING N N 1
6162SER_LEO2 N H SING N N 2
6163SER_LEO2 CA C SING N N 3
6164SER_LEO2 CA CB SING N N 4
6165SER_LEO2 CA HA SING N N 5
6166SER_LEO2 C O DOUB N N 6
6167SER_LEO2 C OXT SING N N 7
6168SER_LEO2 CB OG SING N N 8
6169SER_LEO2 CB HB2 SING N N 9
6170SER_LEO2 CB HB3 SING N N 10
6171SER_LEO2 OG HG SING N N 11
6172#
6173loop_
6174_pdbx_chem_comp_descriptor.comp_id
6175_pdbx_chem_comp_descriptor.type
6176_pdbx_chem_comp_descriptor.program
6177_pdbx_chem_comp_descriptor.program_version
6178_pdbx_chem_comp_descriptor.descriptor
6179SER_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CO
6180SER_LEO2 InChI InChI 1.01 InChI=1/C3H6NO3/c4-2(1-5)3(6)7/h2,4-5H,1H2,(H,6,7)/q-1/p-1/t2-/m0/s1
6181SER_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CO)C([O-])=O
6182SER_LEO2 SMILES CACTVS 3.341 [NH-][CH](CO)C([O-])=O
6183SER_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH-])O
6184SER_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH-])O
6185#
6186loop_
6187_pdbx_chem_comp_identifier.comp_id
6188_pdbx_chem_comp_identifier.type
6189_pdbx_chem_comp_identifier.program
6190_pdbx_chem_comp_identifier.program_version
6191_pdbx_chem_comp_identifier.identifier
6192SER_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-hydroxypropanoate
6193SER_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-hydroxy-propanoate
6194#
6195
6196
6197data_Y1
6198#
6199_chem_comp.id Y1
6200_chem_comp.name "YTTRIUM ION"
6201_chem_comp.type NON-POLYMER
6202_chem_comp.pdbx_type HETAI
6203_chem_comp.formula Y
6204_chem_comp.mon_nstd_parent_comp_id ?
6205_chem_comp.pdbx_synonyms ?
6206_chem_comp.pdbx_formal_charge 2
6207_chem_comp.pdbx_initial_date 1999-11-12
6208_chem_comp.pdbx_modified_date 2011-06-04
6209_chem_comp.pdbx_ambiguous_flag N
6210_chem_comp.pdbx_release_status REL
6211_chem_comp.pdbx_replaced_by ?
6212_chem_comp.pdbx_replaces ?
6213_chem_comp.formula_weight 88.906
6214_chem_comp.one_letter_code ?
6215_chem_comp.three_letter_code Y1
6216_chem_comp.pdbx_model_coordinates_details ?
6217_chem_comp.pdbx_model_coordinates_missing_flag N
6218_chem_comp.pdbx_ideal_coordinates_details ?
6219_chem_comp.pdbx_ideal_coordinates_missing_flag N
6220_chem_comp.pdbx_model_coordinates_db_code ?
6221_chem_comp.pdbx_subcomponent_list ?
6222_chem_comp.pdbx_processing_site RCSB
6223#
6224_chem_comp_atom.comp_id Y1
6225_chem_comp_atom.atom_id Y
6226_chem_comp_atom.alt_atom_id Y
6227_chem_comp_atom.type_symbol Y
6228_chem_comp_atom.charge 2
6229_chem_comp_atom.pdbx_align 1
6230_chem_comp_atom.pdbx_aromatic_flag N
6231_chem_comp_atom.pdbx_leaving_atom_flag N
6232_chem_comp_atom.pdbx_stereo_config N
6233_chem_comp_atom.model_Cartn_x 0.000
6234_chem_comp_atom.model_Cartn_y 0.000
6235_chem_comp_atom.model_Cartn_z 0.000
6236_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
6237_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
6238_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
6239_chem_comp_atom.pdbx_component_atom_id Y
6240_chem_comp_atom.pdbx_component_comp_id Y1
6241_chem_comp_atom.pdbx_ordinal 1
6242#
6243loop_
6244_pdbx_chem_comp_descriptor.comp_id
6245_pdbx_chem_comp_descriptor.type
6246_pdbx_chem_comp_descriptor.program
6247_pdbx_chem_comp_descriptor.program_version
6248_pdbx_chem_comp_descriptor.descriptor
6249Y1 SMILES_CANONICAL CACTVS 3.341 "[Y++]"
6250Y1 SMILES CACTVS 3.341 "[Y++]"
6251Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Y+2]"
6252Y1 SMILES "OpenEye OEToolkits" 1.5.0 "[Y+2]"
6253Y1 InChI InChI 1.03 InChI=1S/Y/q+2
6254Y1 InChIKey InChI 1.03 KAJPZYFHSCFBCI-UHFFFAOYSA-N
6255#
6256loop_
6257_pdbx_chem_comp_identifier.comp_id
6258_pdbx_chem_comp_identifier.type
6259_pdbx_chem_comp_identifier.program
6260_pdbx_chem_comp_identifier.program_version
6261_pdbx_chem_comp_identifier.identifier
6262Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "yttrium(+2) cation"
6263#
6264loop_
6265_pdbx_chem_comp_audit.comp_id
6266_pdbx_chem_comp_audit.action_type
6267_pdbx_chem_comp_audit.date
6268_pdbx_chem_comp_audit.processing_site
6269Y1 "Create component" 1999-11-12 RCSB
6270Y1 "Modify descriptor" 2011-06-04 RCSB
6271#
6272
6273
6274data_WOO
6275#
6276_chem_comp.id WOO
6277_chem_comp.name beta-L-allopyranose
6278_chem_comp.type "L-saccharide, beta linking"
6279_chem_comp.pdbx_type ATOMS
6280_chem_comp.formula "C6 H12 O6"
6281_chem_comp.mon_nstd_parent_comp_id ?
6282_chem_comp.pdbx_synonyms ?
6283_chem_comp.pdbx_formal_charge 0
6284_chem_comp.pdbx_initial_date 2014-07-23
6285_chem_comp.pdbx_modified_date 2019-12-09
6286_chem_comp.pdbx_ambiguous_flag N
6287_chem_comp.pdbx_release_status REL
6288_chem_comp.pdbx_replaced_by ?
6289_chem_comp.pdbx_replaces ?
6290_chem_comp.formula_weight 180.156
6291_chem_comp.one_letter_code ?
6292_chem_comp.three_letter_code WOO
6293_chem_comp.pdbx_model_coordinates_details ?
6294_chem_comp.pdbx_model_coordinates_missing_flag N
6295_chem_comp.pdbx_ideal_coordinates_details Corina
6296_chem_comp.pdbx_ideal_coordinates_missing_flag N
6297_chem_comp.pdbx_model_coordinates_db_code 3WW4
6298_chem_comp.pdbx_subcomponent_list ?
6299_chem_comp.pdbx_processing_site PDBJ
6300#
6301loop_
6302_chem_comp_atom.comp_id
6303_chem_comp_atom.atom_id
6304_chem_comp_atom.alt_atom_id
6305_chem_comp_atom.type_symbol
6306_chem_comp_atom.charge
6307_chem_comp_atom.pdbx_align
6308_chem_comp_atom.pdbx_aromatic_flag
6309_chem_comp_atom.pdbx_leaving_atom_flag
6310_chem_comp_atom.pdbx_stereo_config
6311_chem_comp_atom.model_Cartn_x
6312_chem_comp_atom.model_Cartn_y
6313_chem_comp_atom.model_Cartn_z
6314_chem_comp_atom.pdbx_model_Cartn_x_ideal
6315_chem_comp_atom.pdbx_model_Cartn_y_ideal
6316_chem_comp_atom.pdbx_model_Cartn_z_ideal
6317_chem_comp_atom.pdbx_component_atom_id
6318_chem_comp_atom.pdbx_component_comp_id
6319_chem_comp_atom.pdbx_ordinal
6320WOO C1 C1 C 0 1 N N S 10.357 14.426 6.962 0.981 -1.141 -0.224 C1 WOO 1
6321WOO O1 O1 O 0 1 N Y N 9.031 14.323 7.346 1.650 -2.360 0.104 O1 WOO 2
6322WOO C2 C2 C 0 1 N N S 10.918 15.801 7.355 1.650 0.022 0.513 C2 WOO 3
6323WOO O2 O2 O 0 1 N N N 10.877 15.957 8.769 3.005 0.148 0.078 O2 WOO 4
6324WOO C3 C3 C 0 1 N N S 12.364 15.925 6.853 0.891 1.317 0.204 C3 WOO 5
6325WOO O3 O3 O 0 1 N N N 13.180 14.968 7.513 0.976 1.598 -1.195 O3 WOO 6
6326WOO C4 C4 C 0 1 N N R 12.416 15.666 5.344 -0.577 1.143 0.603 C4 WOO 7
6327WOO O4 O4 O 0 1 N N N 13.767 15.661 4.910 -1.310 2.319 0.254 O4 WOO 8
6328WOO C5 C5 C 0 1 N N S 11.776 14.306 5.037 -1.160 -0.064 -0.138 C5 WOO 9
6329WOO O5 O5 O 0 1 N N N 10.420 14.262 5.539 -0.389 -1.228 0.170 O5 WOO 10
6330WOO C6 C6 C 0 1 N N N 11.716 13.995 3.556 -2.609 -0.281 0.301 C6 WOO 11
6331WOO O6 O6 O 0 1 N N N 11.209 12.687 3.333 -3.189 -1.332 -0.474 O6 WOO 12
6332WOO H1 H1 H 0 1 N N N 10.962 13.650 7.454 1.041 -0.972 -1.299 H1 WOO 13
6333WOO H2 H2 H 0 1 N Y N 8.964 14.429 8.288 1.278 -3.141 -0.329 H2 WOO 14
6334WOO H3 H3 H 0 1 N N N 10.310 16.579 6.870 1.628 -0.166 1.587 H3 WOO 15
6335WOO H4 H4 H 0 1 N Y N 9.980 15.879 9.071 3.544 -0.639 0.238 H4 WOO 16
6336WOO H5 H5 H 0 1 N N N 12.725 16.944 7.054 1.329 2.140 0.769 H5 WOO 17
6337WOO H6 H6 H 0 1 N Y N 13.154 15.121 8.450 1.880 1.713 -1.518 H6 WOO 18
6338WOO H7 H7 H 0 1 N N N 11.848 16.453 4.827 -0.645 0.977 1.679 H7 WOO 19
6339WOO H8 H8 H 0 1 N Y N 14.164 16.503 5.100 -0.991 3.123 0.685 H8 WOO 20
6340WOO H9 H9 H 0 1 N N N 12.373 13.526 5.532 -1.129 0.119 -1.212 H9 WOO 21
6341WOO H10 H10 H 0 1 N N N 12.728 14.066 3.132 -2.633 -0.552 1.357 H10 WOO 22
6342WOO H11 H11 H 0 1 N N N 11.059 14.725 3.061 -3.176 0.638 0.149 H11 WOO 23
6343WOO H12 H12 H 0 1 N Y N 11.180 12.513 2.400 -4.110 -1.525 -0.249 H12 WOO 24
6344#
6345loop_
6346_chem_comp_bond.comp_id
6347_chem_comp_bond.atom_id_1
6348_chem_comp_bond.atom_id_2
6349_chem_comp_bond.value_order
6350_chem_comp_bond.pdbx_aromatic_flag
6351_chem_comp_bond.pdbx_stereo_config
6352_chem_comp_bond.pdbx_ordinal
6353WOO O6 C6 SING N N 1
6354WOO C6 C5 SING N N 2
6355WOO O4 C4 SING N N 3
6356WOO C5 C4 SING N N 4
6357WOO C5 O5 SING N N 5
6358WOO C4 C3 SING N N 6
6359WOO O5 C1 SING N N 7
6360WOO C3 C2 SING N N 8
6361WOO C3 O3 SING N N 9
6362WOO C1 O1 SING N N 10
6363WOO C1 C2 SING N N 11
6364WOO C2 O2 SING N N 12
6365WOO C1 H1 SING N N 13
6366WOO O1 H2 SING N N 14
6367WOO C2 H3 SING N N 15
6368WOO O2 H4 SING N N 16
6369WOO C3 H5 SING N N 17
6370WOO O3 H6 SING N N 18
6371WOO C4 H7 SING N N 19
6372WOO O4 H8 SING N N 20
6373WOO C5 H9 SING N N 21
6374WOO C6 H10 SING N N 22
6375WOO C6 H11 SING N N 23
6376WOO O6 H12 SING N N 24
6377#
6378loop_
6379_pdbx_chem_comp_descriptor.comp_id
6380_pdbx_chem_comp_descriptor.type
6381_pdbx_chem_comp_descriptor.program
6382_pdbx_chem_comp_descriptor.program_version
6383_pdbx_chem_comp_descriptor.descriptor
6384WOO SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO"
6385WOO InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1"
6386WOO InChIKey InChI 1.03 WQZGKKKJIJFFOK-RUTHBDMASA-N
6387WOO SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O"
6388WOO SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
6389WOO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O"
6390WOO SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)O"
6391#
6392loop_
6393_pdbx_chem_comp_identifier.comp_id
6394_pdbx_chem_comp_identifier.type
6395_pdbx_chem_comp_identifier.program
6396_pdbx_chem_comp_identifier.program_version
6397_pdbx_chem_comp_identifier.identifier
6398WOO "SYSTEMATIC NAME" ACDLabs 12.01 beta-L-allopyranose
6399WOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
6400WOO "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LAllpb
6401WOO "COMMON NAME" GMML 1.0 b-L-allopyranose
6402WOO "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Allp
6403WOO "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 All
6404#
6405loop_
6406_pdbx_chem_comp_feature.comp_id
6407_pdbx_chem_comp_feature.source
6408_pdbx_chem_comp_feature.type
6409_pdbx_chem_comp_feature.value
6410WOO PDB "CARBOHYDRATE ISOMER" L
6411WOO PDB "CARBOHYDRATE RING" pyranose
6412WOO PDB "CARBOHYDRATE ANOMER" beta
6413#
6414loop_
6415_pdbx_chem_comp_audit.comp_id
6416_pdbx_chem_comp_audit.action_type
6417_pdbx_chem_comp_audit.date
6418_pdbx_chem_comp_audit.processing_site
6419WOO "Create component" 2014-07-23 PDBJ
6420WOO "Initial release" 2015-04-29 RCSB
6421WOO "Other modification" 2019-08-12 RCSB
6422WOO "Other modification" 2019-12-19 RCSB
6423#
6424
6425
6426data_CYS_LSN3
6427#
6428_chem_comp.id CYS_LSN3
6429_chem_comp.name "L-CYSTEINE N-TERMINAL PROTONATED FRAGMENT"
6430_chem_comp.type "L-PEPTIDE LINKING"
6431_chem_comp.pdbx_type ATOMP
6432_chem_comp.formula "C3 H7 N O S"
6433_chem_comp.mon_nstd_parent_comp_id CYS
6434_chem_comp.pdbx_synonyms ?
6435_chem_comp.pdbx_formal_charge 0
6436_chem_comp.pdbx_initial_date 2006-12-20
6437_chem_comp.pdbx_modified_date 2008-04-15
6438_chem_comp.pdbx_ambiguous_flag N
6439_chem_comp.pdbx_release_status REL
6440_chem_comp.pdbx_replaced_by ?
6441_chem_comp.pdbx_replaces ?
6442_chem_comp.formula_weight 105.159
6443_chem_comp.one_letter_code C
6444_chem_comp.three_letter_code CYS
6445_chem_comp.pdbx_model_coordinates_details ?
6446_chem_comp.pdbx_model_coordinates_missing_flag N
6447_chem_comp.pdbx_ideal_coordinates_details Corina
6448_chem_comp.pdbx_ideal_coordinates_missing_flag N
6449_chem_comp.pdbx_model_coordinates_db_code ?
6450_chem_comp.pdbx_processing_site ?
6451#
6452loop_
6453_chem_comp_atom.comp_id
6454_chem_comp_atom.atom_id
6455_chem_comp_atom.alt_atom_id
6456_chem_comp_atom.type_symbol
6457_chem_comp_atom.charge
6458_chem_comp_atom.pdbx_align
6459_chem_comp_atom.pdbx_aromatic_flag
6460_chem_comp_atom.pdbx_leaving_atom_flag
6461_chem_comp_atom.pdbx_stereo_config
6462_chem_comp_atom.model_Cartn_x
6463_chem_comp_atom.model_Cartn_y
6464_chem_comp_atom.model_Cartn_z
6465_chem_comp_atom.pdbx_model_Cartn_x_ideal
6466_chem_comp_atom.pdbx_model_Cartn_y_ideal
6467_chem_comp_atom.pdbx_model_Cartn_z_ideal
6468_chem_comp_atom.pdbx_ordinal
6469CYS_LSN3 N N N 1 1 N N N 22.585 13.716 37.715 0.490 1.379 -0.218 1
6470CYS_LSN3 CA CA C 0 1 N N R 22.372 13.468 39.168 0.525 -0.013 0.249 2
6471CYS_LSN3 C C C -1 1 N N N 21.806 14.686 39.893 1.822 -0.653 -0.175 3
6472CYS_LSN3 O O O 0 1 N N N 22.614 15.553 40.277 2.873 -0.192 0.201 4
6473CYS_LSN3 CB CB C 0 1 N N N 23.683 13.019 39.828 -0.647 -0.785 -0.360 5
6474CYS_LSN3 SG SG S 0 1 N N N 25.202 13.440 38.921 -2.208 -0.016 0.150 6
6475CYS_LSN3 HA HA H 0 1 N N N 21.624 12.666 39.252 0.448 -0.034 1.336 7
6476CYS_LSN3 HB2 1HB H 0 1 N N N 23.741 13.505 40.813 -0.570 -0.765 -1.447 8
6477CYS_LSN3 HB3 2HB H 0 1 N N N 23.645 11.920 39.866 -0.621 -1.819 -0.013 9
6478CYS_LSN3 HG HG H 0 1 N N N 24.936 13.540 37.652 -3.135 -0.785 -0.448 10
6479CYS_LSN3 H1 H1 H 0 1 N N N 22.633 14.701 37.548 1.263 1.888 0.183 11
6480CYS_LSN3 H2 H2 H 0 1 N N N 23.441 13.287 37.426 0.561 1.398 -1.224 12
6481CYS_LSN3 H3 H3 H 0 1 N N N 21.824 13.327 37.196 -0.379 1.807 0.066 13
6482#
6483loop_
6484_chem_comp_bond.comp_id
6485_chem_comp_bond.atom_id_1
6486_chem_comp_bond.atom_id_2
6487_chem_comp_bond.value_order
6488_chem_comp_bond.pdbx_aromatic_flag
6489_chem_comp_bond.pdbx_stereo_config
6490_chem_comp_bond.pdbx_ordinal
6491CYS_LSN3 N CA SING N N 1
6492CYS_LSN3 CA C SING N N 2
6493CYS_LSN3 CA CB SING N N 3
6494CYS_LSN3 CA HA SING N N 4
6495CYS_LSN3 C O DOUB N N 5
6496CYS_LSN3 CB SG SING N N 6
6497CYS_LSN3 CB HB2 SING N N 7
6498CYS_LSN3 CB HB3 SING N N 8
6499CYS_LSN3 SG HG SING N N 9
6500CYS_LSN3 H1 N SING N N 10
6501CYS_LSN3 H2 N SING N N 11
6502CYS_LSN3 H3 N SING N N 12
6503#
6504loop_
6505_pdbx_chem_comp_descriptor.comp_id
6506_pdbx_chem_comp_descriptor.type
6507_pdbx_chem_comp_descriptor.program
6508_pdbx_chem_comp_descriptor.program_version
6509_pdbx_chem_comp_descriptor.descriptor
6510CYS_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CS
6511CYS_LSN3 InChI InChI 1.01 InChI=1/C3H6NOS/c4-3(1-5)2-6/h3,6H,2,4H2/q-1/p+1/t3-/m1/s1
6512CYS_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CS)[C-]=O
6513CYS_LSN3 SMILES CACTVS 3.341 [NH3+][CH](CS)[C-]=O
6514CYS_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH3+])S
6515CYS_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH3+])S
6516#
6517loop_
6518_pdbx_chem_comp_identifier.comp_id
6519_pdbx_chem_comp_identifier.type
6520_pdbx_chem_comp_identifier.program
6521_pdbx_chem_comp_identifier.program_version
6522_pdbx_chem_comp_identifier.identifier
6523CYS_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-2-ammonio-1-oxo-3-sulfanylpropan-1-ide
6524CYS_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2R)-1-oxo-3-sulfanyl-propan-2-yl]azanium
6525#
6526
6527
6528data_NLG
6529#
6530_chem_comp.id NLG
6531_chem_comp.name N-ACETYL-L-GLUTAMATE
6532_chem_comp.type NON-POLYMER
6533_chem_comp.pdbx_type HETAIN
6534_chem_comp.formula "C7 H11 N O5"
6535_chem_comp.mon_nstd_parent_comp_id ?
6536_chem_comp.pdbx_synonyms ?
6537_chem_comp.pdbx_formal_charge 0
6538_chem_comp.pdbx_initial_date 2001-12-28
6539_chem_comp.pdbx_modified_date 2011-06-04
6540_chem_comp.pdbx_ambiguous_flag N
6541_chem_comp.pdbx_release_status REL
6542_chem_comp.pdbx_replaced_by ?
6543_chem_comp.pdbx_replaces ?
6544_chem_comp.formula_weight 189.166
6545_chem_comp.one_letter_code ?
6546_chem_comp.three_letter_code NLG
6547_chem_comp.pdbx_model_coordinates_details ?
6548_chem_comp.pdbx_model_coordinates_missing_flag N
6549_chem_comp.pdbx_ideal_coordinates_details ?
6550_chem_comp.pdbx_ideal_coordinates_missing_flag N
6551_chem_comp.pdbx_model_coordinates_db_code 1GS5
6552_chem_comp.pdbx_subcomponent_list ?
6553_chem_comp.pdbx_processing_site EBI
6554#
6555loop_
6556_chem_comp_atom.comp_id
6557_chem_comp_atom.atom_id
6558_chem_comp_atom.alt_atom_id
6559_chem_comp_atom.type_symbol
6560_chem_comp_atom.charge
6561_chem_comp_atom.pdbx_align
6562_chem_comp_atom.pdbx_aromatic_flag
6563_chem_comp_atom.pdbx_leaving_atom_flag
6564_chem_comp_atom.pdbx_stereo_config
6565_chem_comp_atom.model_Cartn_x
6566_chem_comp_atom.model_Cartn_y
6567_chem_comp_atom.model_Cartn_z
6568_chem_comp_atom.pdbx_model_Cartn_x_ideal
6569_chem_comp_atom.pdbx_model_Cartn_y_ideal
6570_chem_comp_atom.pdbx_model_Cartn_z_ideal
6571_chem_comp_atom.pdbx_component_atom_id
6572_chem_comp_atom.pdbx_component_comp_id
6573_chem_comp_atom.pdbx_ordinal
6574NLG CA CA C 0 1 N N S 32.235 10.774 40.715 -0.438 -0.351 -0.581 CA NLG 1
6575NLG C C C 0 1 N N N 32.002 9.560 40.196 -1.648 -0.031 -1.420 C NLG 2
6576NLG OXT OXT O 0 1 N Y N 32.795 8.778 39.354 -1.783 1.186 -1.967 OXT NLG 3
6577NLG O O O 0 1 N N N 31.047 8.757 40.505 -2.497 -0.872 -1.601 O NLG 4
6578NLG CB CB C 0 1 N N N 31.615 11.808 39.808 -0.726 -0.008 0.881 CB NLG 5
6579NLG CG CG C 0 1 N N N 30.040 11.630 39.688 0.502 -0.332 1.732 CG NLG 6
6580NLG CD CD C 0 1 N N N 29.398 12.025 41.011 0.218 0.005 3.173 CD NLG 7
6581NLG OE1 OE1 O 0 1 N N N 29.827 12.681 41.976 -0.856 0.459 3.487 OE1 NLG 8
6582NLG OE2 OE2 O 0 1 N N N 28.273 11.447 41.024 1.159 -0.197 4.108 OE2 NLG 9
6583NLG C7 C7 C 0 1 N N N 34.525 10.593 41.676 1.515 -0.059 -2.008 C7 NLG 10
6584NLG C8 C8 C 0 1 N N N 35.827 10.722 41.547 2.690 0.750 -2.492 C8 NLG 11
6585NLG O7 O7 O 0 1 N N N 34.054 9.818 42.554 1.299 -1.156 -2.478 O7 NLG 12
6586NLG N2 N2 N 0 1 N N N 33.746 10.909 40.942 0.703 0.435 -1.052 N2 NLG 13
6587NLG HA HA H 0 1 N N N 31.728 10.832 41.706 -0.207 -1.413 -0.667 HA NLG 14
6588NLG HXT HXT H 0 1 N N N 32.629 7.917 38.986 -2.560 1.391 -2.505 HXT NLG 15
6589NLG HBC1 1HBC H 0 0 N N N 32.099 11.807 38.804 -0.957 1.053 0.966 HBC1 NLG 16
6590NLG HBC2 2HBC H 0 0 N N N 31.881 12.841 40.132 -1.576 -0.593 1.231 HBC2 NLG 17
6591NLG HGC1 1HGC H 0 0 N N N 29.751 10.603 39.365 0.733 -1.394 1.647 HGC1 NLG 18
6592NLG HGC2 2HGC H 0 0 N N N 29.613 12.190 38.824 1.352 0.253 1.382 HGC2 NLG 19
6593NLG HE2 HE2 H 0 1 N N N 27.872 11.693 41.849 0.977 0.019 5.033 HE2 NLG 20
6594NLG H8C1 1H8C H 0 0 N N N 36.597 10.410 42.272 3.225 0.191 -3.259 H8C1 NLG 21
6595NLG H8C2 2H8C H 0 0 N N N 36.239 11.399 40.780 2.334 1.692 -2.910 H8C2 NLG 22
6596NLG H8C3 3H8C H 0 0 N N N 36.012 11.802 41.344 3.360 0.953 -1.657 H8C3 NLG 23
6597NLG H2 H2 H 0 1 N N N 34.169 11.455 40.192 0.876 1.312 -0.676 H2 NLG 24
6598#
6599loop_
6600_chem_comp_bond.comp_id
6601_chem_comp_bond.atom_id_1
6602_chem_comp_bond.atom_id_2
6603_chem_comp_bond.value_order
6604_chem_comp_bond.pdbx_aromatic_flag
6605_chem_comp_bond.pdbx_stereo_config
6606_chem_comp_bond.pdbx_ordinal
6607NLG CA C SING N N 1
6608NLG CA CB SING N N 2
6609NLG CA N2 SING N N 3
6610NLG CA HA SING N N 4
6611NLG C OXT SING N N 5
6612NLG C O DOUB N N 6
6613NLG OXT HXT SING N N 7
6614NLG CB CG SING N N 8
6615NLG CB HBC1 SING N N 9
6616NLG CB HBC2 SING N N 10
6617NLG CG CD SING N N 11
6618NLG CG HGC1 SING N N 12
6619NLG CG HGC2 SING N N 13
6620NLG CD OE1 DOUB N N 14
6621NLG CD OE2 SING N N 15
6622NLG OE2 HE2 SING N N 16
6623NLG C7 C8 SING N N 17
6624NLG C7 O7 DOUB N N 18
6625NLG C7 N2 SING N N 19
6626NLG C8 H8C1 SING N N 20
6627NLG C8 H8C2 SING N N 21
6628NLG C8 H8C3 SING N N 22
6629NLG N2 H2 SING N N 23
6630#
6631loop_
6632_pdbx_chem_comp_descriptor.comp_id
6633_pdbx_chem_comp_descriptor.type
6634_pdbx_chem_comp_descriptor.program
6635_pdbx_chem_comp_descriptor.program_version
6636_pdbx_chem_comp_descriptor.descriptor
6637NLG SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCC(=O)O)C"
6638NLG SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCC(O)=O)C(O)=O"
6639NLG SMILES CACTVS 3.341 "CC(=O)N[CH](CCC(O)=O)C(O)=O"
6640NLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCC(=O)O)C(=O)O"
6641NLG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCC(=O)O)C(=O)O"
6642NLG InChI InChI 1.03 "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1"
6643NLG InChIKey InChI 1.03 RFMMMVDNIPUKGG-YFKPBYRVSA-N
6644#
6645loop_
6646_pdbx_chem_comp_identifier.comp_id
6647_pdbx_chem_comp_identifier.type
6648_pdbx_chem_comp_identifier.program
6649_pdbx_chem_comp_identifier.program_version
6650_pdbx_chem_comp_identifier.identifier
6651NLG "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-L-glutamic acid"
6652NLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamidopentanedioic acid"
6653#
6654loop_
6655_pdbx_chem_comp_audit.comp_id
6656_pdbx_chem_comp_audit.action_type
6657_pdbx_chem_comp_audit.date
6658_pdbx_chem_comp_audit.processing_site
6659NLG "Create component" 2001-12-28 EBI
6660NLG "Modify descriptor" 2011-06-04 RCSB
6661#
6662
6663
6664data_SR
6665#
6666_chem_comp.id SR
6667_chem_comp.name "STRONTIUM ION"
6668_chem_comp.type NON-POLYMER
6669_chem_comp.pdbx_type HETAI
6670_chem_comp.formula Sr
6671_chem_comp.mon_nstd_parent_comp_id ?
6672_chem_comp.pdbx_synonyms ?
6673_chem_comp.pdbx_formal_charge 2
6674_chem_comp.pdbx_initial_date 1999-07-08
6675_chem_comp.pdbx_modified_date 2011-06-04
6676_chem_comp.pdbx_ambiguous_flag N
6677_chem_comp.pdbx_release_status REL
6678_chem_comp.pdbx_replaced_by ?
6679_chem_comp.pdbx_replaces ?
6680_chem_comp.formula_weight 87.620
6681_chem_comp.one_letter_code ?
6682_chem_comp.three_letter_code SR
6683_chem_comp.pdbx_model_coordinates_details ?
6684_chem_comp.pdbx_model_coordinates_missing_flag N
6685_chem_comp.pdbx_ideal_coordinates_details ?
6686_chem_comp.pdbx_ideal_coordinates_missing_flag N
6687_chem_comp.pdbx_model_coordinates_db_code ?
6688_chem_comp.pdbx_subcomponent_list ?
6689_chem_comp.pdbx_processing_site RCSB
6690#
6691_chem_comp_atom.comp_id SR
6692_chem_comp_atom.atom_id SR
6693_chem_comp_atom.alt_atom_id SR
6694_chem_comp_atom.type_symbol SR
6695_chem_comp_atom.charge 2
6696_chem_comp_atom.pdbx_align 0
6697_chem_comp_atom.pdbx_aromatic_flag N
6698_chem_comp_atom.pdbx_leaving_atom_flag N
6699_chem_comp_atom.pdbx_stereo_config N
6700_chem_comp_atom.model_Cartn_x 0.000
6701_chem_comp_atom.model_Cartn_y 0.000
6702_chem_comp_atom.model_Cartn_z 0.000
6703_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
6704_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
6705_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
6706_chem_comp_atom.pdbx_component_atom_id SR
6707_chem_comp_atom.pdbx_component_comp_id SR
6708_chem_comp_atom.pdbx_ordinal 1
6709#
6710loop_
6711_pdbx_chem_comp_descriptor.comp_id
6712_pdbx_chem_comp_descriptor.type
6713_pdbx_chem_comp_descriptor.program
6714_pdbx_chem_comp_descriptor.program_version
6715_pdbx_chem_comp_descriptor.descriptor
6716SR SMILES ACDLabs 10.04 "[Sr+2]"
6717SR SMILES_CANONICAL CACTVS 3.341 "[Sr++]"
6718SR SMILES CACTVS 3.341 "[Sr++]"
6719SR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Sr+2]"
6720SR SMILES "OpenEye OEToolkits" 1.5.0 "[Sr+2]"
6721SR InChI InChI 1.03 InChI=1S/Sr/q+2
6722SR InChIKey InChI 1.03 PWYYWQHXAPXYMF-UHFFFAOYSA-N
6723#
6724loop_
6725_pdbx_chem_comp_identifier.comp_id
6726_pdbx_chem_comp_identifier.type
6727_pdbx_chem_comp_identifier.program
6728_pdbx_chem_comp_identifier.program_version
6729_pdbx_chem_comp_identifier.identifier
6730SR "SYSTEMATIC NAME" ACDLabs 10.04 strontium
6731SR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "strontium(+2) cation"
6732#
6733loop_
6734_pdbx_chem_comp_audit.comp_id
6735_pdbx_chem_comp_audit.action_type
6736_pdbx_chem_comp_audit.date
6737_pdbx_chem_comp_audit.processing_site
6738SR "Create component" 1999-07-08 RCSB
6739SR "Modify descriptor" 2011-06-04 RCSB
6740#
6741
6742
6743data_GCU
6744#
6745_chem_comp.id GCU
6746_chem_comp.name "D-GLUCURONIC ACID"
6747_chem_comp.type "D-saccharide, alpha linking"
6748_chem_comp.pdbx_type ATOMS
6749_chem_comp.formula "C6 H10 O7"
6750_chem_comp.mon_nstd_parent_comp_id ?
6751_chem_comp.pdbx_synonyms ?
6752_chem_comp.pdbx_formal_charge 0
6753_chem_comp.pdbx_initial_date 1999-07-08
6754_chem_comp.pdbx_modified_date 2019-12-09
6755_chem_comp.pdbx_ambiguous_flag N
6756_chem_comp.pdbx_release_status REL
6757_chem_comp.pdbx_replaced_by ?
6758_chem_comp.pdbx_replaces ?
6759_chem_comp.formula_weight 194.139
6760_chem_comp.one_letter_code ?
6761_chem_comp.three_letter_code GCU
6762_chem_comp.pdbx_model_coordinates_details ?
6763_chem_comp.pdbx_model_coordinates_missing_flag N
6764_chem_comp.pdbx_ideal_coordinates_details ?
6765_chem_comp.pdbx_ideal_coordinates_missing_flag N
6766_chem_comp.pdbx_model_coordinates_db_code 1DBO
6767_chem_comp.pdbx_subcomponent_list ?
6768_chem_comp.pdbx_processing_site RCSB
6769#
6770loop_
6771_chem_comp_atom.comp_id
6772_chem_comp_atom.atom_id
6773_chem_comp_atom.alt_atom_id
6774_chem_comp_atom.type_symbol
6775_chem_comp_atom.charge
6776_chem_comp_atom.pdbx_align
6777_chem_comp_atom.pdbx_aromatic_flag
6778_chem_comp_atom.pdbx_leaving_atom_flag
6779_chem_comp_atom.pdbx_stereo_config
6780_chem_comp_atom.model_Cartn_x
6781_chem_comp_atom.model_Cartn_y
6782_chem_comp_atom.model_Cartn_z
6783_chem_comp_atom.pdbx_model_Cartn_x_ideal
6784_chem_comp_atom.pdbx_model_Cartn_y_ideal
6785_chem_comp_atom.pdbx_model_Cartn_z_ideal
6786_chem_comp_atom.pdbx_component_atom_id
6787_chem_comp_atom.pdbx_component_comp_id
6788_chem_comp_atom.pdbx_ordinal
6789GCU C1 C1 C 0 1 N N S 39.729 20.518 29.321 1.509 -0.087 -1.086 C1 GCU 1
6790GCU C2 C2 C 0 1 N N R 39.080 20.336 30.727 0.272 -0.527 -1.873 C2 GCU 2
6791GCU C3 C3 C 0 1 N N S 40.146 20.692 31.763 -0.970 0.115 -1.253 C3 GCU 3
6792GCU C4 C4 C 0 1 N N S 41.360 19.767 31.557 -0.999 -0.216 0.242 C4 GCU 4
6793GCU C5 C5 C 0 1 N N S 41.946 19.940 30.133 0.332 0.199 0.871 C5 GCU 5
6794GCU C6 C6 C 0 1 N N N 43.143 19.019 29.872 0.300 -0.093 2.349 C6 GCU 6
6795GCU O1 O1 O 0 1 N Y N 40.076 21.907 29.105 1.609 1.337 -1.116 O1 GCU 7
6796GCU O2 O2 O 0 1 N N N 37.968 21.229 30.860 0.399 -0.109 -3.234 O2 GCU 8
6797GCU O3 O3 O 0 1 N N N 39.649 20.463 33.087 -2.146 -0.400 -1.881 O3 GCU 9
6798GCU O4 O4 O 0 1 N N N 42.393 20.112 32.486 -2.067 0.493 0.871 O4 GCU 10
6799GCU O5 O5 O 0 1 N N N 40.885 19.632 29.179 1.400 -0.526 0.266 O5 GCU 11
6800GCU O6A O6A O 0 1 N N N 44.364 19.572 30.019 1.110 -0.848 2.832 O6A GCU 12
6801GCU O6B O6B O 0 1 N N N 43.020 17.856 29.565 -0.627 0.483 3.128 O6B GCU 13
6802GCU H1 H1 H 0 1 N N N 38.992 20.233 28.533 2.400 -0.523 -1.538 H1 GCU 14
6803GCU H2 H2 H 0 1 N N N 38.717 19.290 30.867 0.181 -1.612 -1.832 H2 GCU 15
6804GCU H3 H3 H 0 1 N N N 40.422 21.765 31.641 -0.929 1.196 -1.387 H3 GCU 16
6805GCU H4 H4 H 0 1 N N N 41.016 18.716 31.707 -1.146 -1.288 0.375 H4 GCU 17
6806GCU H5 H5 H 0 1 N N N 42.313 20.987 30.025 0.487 1.267 0.717 H5 GCU 18
6807GCU HO1 HO1 H 0 1 N Y N 40.471 22.017 28.248 2.400 1.572 -0.612 HO1 GCU 19
6808GCU HO2 HO2 H 0 1 N Y N 37.572 21.118 31.716 1.192 -0.536 -3.585 HO2 GCU 20
6809GCU HO3 HO3 H 0 1 N Y N 40.311 20.684 33.730 -2.086 -0.169 -2.818 HO3 GCU 21
6810GCU HO4 HO4 H 0 1 N Y N 43.141 19.541 32.358 -2.044 0.260 1.809 HO4 GCU 22
6811GCU HOB HOB H 0 1 N N N 43.761 17.285 29.403 -0.648 0.295 4.076 HOB GCU 23
6812#
6813loop_
6814_chem_comp_bond.comp_id
6815_chem_comp_bond.atom_id_1
6816_chem_comp_bond.atom_id_2
6817_chem_comp_bond.value_order
6818_chem_comp_bond.pdbx_aromatic_flag
6819_chem_comp_bond.pdbx_stereo_config
6820_chem_comp_bond.pdbx_ordinal
6821GCU C1 C2 SING N N 1
6822GCU C1 O1 SING N N 2
6823GCU C1 O5 SING N N 3
6824GCU C1 H1 SING N N 4
6825GCU C2 C3 SING N N 5
6826GCU C2 O2 SING N N 6
6827GCU C2 H2 SING N N 7
6828GCU C3 C4 SING N N 8
6829GCU C3 O3 SING N N 9
6830GCU C3 H3 SING N N 10
6831GCU C4 C5 SING N N 11
6832GCU C4 O4 SING N N 12
6833GCU C4 H4 SING N N 13
6834GCU C5 C6 SING N N 14
6835GCU C5 O5 SING N N 15
6836GCU C5 H5 SING N N 16
6837GCU C6 O6A DOUB N N 17
6838GCU C6 O6B SING N N 18
6839GCU O1 HO1 SING N N 19
6840GCU O2 HO2 SING N N 20
6841GCU O3 HO3 SING N N 21
6842GCU O4 HO4 SING N N 22
6843GCU O6B HOB SING N N 23
6844#
6845loop_
6846_pdbx_chem_comp_descriptor.comp_id
6847_pdbx_chem_comp_descriptor.type
6848_pdbx_chem_comp_descriptor.program
6849_pdbx_chem_comp_descriptor.program_version
6850_pdbx_chem_comp_descriptor.descriptor
6851GCU SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O"
6852GCU SMILES_CANONICAL CACTVS 3.341 "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"
6853GCU SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O"
6854GCU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O"
6855GCU SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O"
6856GCU InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1"
6857GCU InChIKey InChI 1.03 AEMOLEFTQBMNLQ-WAXACMCWSA-N
6858#
6859loop_
6860_pdbx_chem_comp_identifier.comp_id
6861_pdbx_chem_comp_identifier.type
6862_pdbx_chem_comp_identifier.program
6863_pdbx_chem_comp_identifier.program_version
6864_pdbx_chem_comp_identifier.identifier
6865GCU "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-D-glucopyranuronic acid"
6866GCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid"
6867GCU "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpAa
6868GCU "COMMON NAME" GMML 1.0 "a-D-glucopyranuronic acid"
6869GCU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpA
6870GCU "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcA
6871#
6872loop_
6873_pdbx_chem_comp_feature.comp_id
6874_pdbx_chem_comp_feature.source
6875_pdbx_chem_comp_feature.type
6876_pdbx_chem_comp_feature.value
6877GCU PDB "CARBOHYDRATE ISOMER" D
6878GCU PDB "CARBOHYDRATE RING" pyranose
6879GCU PDB "CARBOHYDRATE ANOMER" alpha
6880#
6881loop_
6882_pdbx_chem_comp_audit.comp_id
6883_pdbx_chem_comp_audit.action_type
6884_pdbx_chem_comp_audit.date
6885_pdbx_chem_comp_audit.processing_site
6886GCU "Create component" 1999-07-08 RCSB
6887GCU "Modify descriptor" 2011-06-04 RCSB
6888GCU "Other modification" 2019-08-12 RCSB
6889GCU "Other modification" 2019-12-19 RCSB
6890#
6891
6892
6893data_GTP
6894#
6895_chem_comp.id GTP
6896_chem_comp.name "GUANOSINE-5'-TRIPHOSPHATE"
6897_chem_comp.type NON-POLYMER
6898_chem_comp.pdbx_type HETAIN
6899_chem_comp.formula "C10 H16 N5 O14 P3"
6900_chem_comp.mon_nstd_parent_comp_id G
6901_chem_comp.pdbx_synonyms ?
6902_chem_comp.pdbx_formal_charge 0
6903_chem_comp.pdbx_initial_date 1999-07-08
6904_chem_comp.pdbx_modified_date 2013-03-22
6905_chem_comp.pdbx_ambiguous_flag N
6906_chem_comp.pdbx_release_status REL
6907_chem_comp.pdbx_replaced_by ?
6908_chem_comp.pdbx_replaces ?
6909_chem_comp.formula_weight 523.180
6910_chem_comp.one_letter_code G
6911_chem_comp.three_letter_code GTP
6912_chem_comp.pdbx_model_coordinates_details ?
6913_chem_comp.pdbx_model_coordinates_missing_flag N
6914_chem_comp.pdbx_ideal_coordinates_details Corina
6915_chem_comp.pdbx_ideal_coordinates_missing_flag N
6916_chem_comp.pdbx_model_coordinates_db_code 1QRA
6917_chem_comp.pdbx_subcomponent_list ?
6918_chem_comp.pdbx_processing_site EBI
6919#
6920loop_
6921_chem_comp_atom.comp_id
6922_chem_comp_atom.atom_id
6923_chem_comp_atom.alt_atom_id
6924_chem_comp_atom.type_symbol
6925_chem_comp_atom.charge
6926_chem_comp_atom.pdbx_align
6927_chem_comp_atom.pdbx_aromatic_flag
6928_chem_comp_atom.pdbx_leaving_atom_flag
6929_chem_comp_atom.pdbx_stereo_config
6930_chem_comp_atom.model_Cartn_x
6931_chem_comp_atom.model_Cartn_y
6932_chem_comp_atom.model_Cartn_z
6933_chem_comp_atom.pdbx_model_Cartn_x_ideal
6934_chem_comp_atom.pdbx_model_Cartn_y_ideal
6935_chem_comp_atom.pdbx_model_Cartn_z_ideal
6936_chem_comp_atom.pdbx_component_atom_id
6937_chem_comp_atom.pdbx_component_comp_id
6938_chem_comp_atom.pdbx_ordinal
6939GTP PG PG P 0 1 N N N 4.566 31.391 21.635 -6.030 -2.367 0.637 PG GTP 1
6940GTP O1G O1G O 0 1 N N N 4.613 31.907 23.069 -7.326 -1.996 0.026 O1G GTP 2
6941GTP O2G O2G O 0 1 N N N 3.892 32.319 20.631 -6.285 -2.982 2.103 O2G GTP 3
6942GTP O3G O3G O 0 1 N N N 4.143 30.012 21.613 -5.296 -3.463 -0.286 O3G GTP 4
6943GTP O3B O3B O 0 1 N N N 6.160 31.360 21.228 -5.101 -1.058 0.758 O3B GTP 5
6944GTP PB PB P 0 1 N N N 6.877 31.202 19.745 -4.818 0.206 -0.199 PB GTP 6
6945GTP O1B O1B O 0 1 N N N 7.079 29.709 19.473 -4.732 -0.250 -1.605 O1B GTP 7
6946GTP O2B O2B O 0 1 N N N 6.125 31.970 18.749 -6.017 1.269 -0.052 O2B GTP 8
6947GTP O3A O3A O 0 1 N N N 8.251 31.890 20.003 -3.429 0.900 0.226 O3A GTP 9
6948GTP PA PA P 0 1 N N N 8.846 33.261 19.411 -2.449 1.965 -0.479 PA GTP 10
6949GTP O1A O1A O 0 1 N N N 8.888 33.256 17.957 -2.350 1.662 -1.925 O1A GTP 11
6950GTP O2A O2A O 0 1 N N N 8.105 34.398 20.129 -3.040 3.450 -0.282 O2A GTP 12
6951GTP "O5'" "O5'" O 0 1 N N N 10.430 33.153 19.900 -0.988 1.876 0.190 "O5'" GTP 13
6952GTP "C5'" "C5'" C 0 1 N N N 10.549 33.044 21.378 0.134 2.622 -0.287 "C5'" GTP 14
6953GTP "C4'" "C4'" C 0 1 N N R 12.046 33.618 21.474 1.360 2.304 0.570 "C4'" GTP 15
6954GTP "O4'" "O4'" O 0 1 N N N 13.052 32.830 20.818 1.749 0.933 0.378 "O4'" GTP 16
6955GTP "C3'" "C3'" C 0 1 N N S 12.307 34.969 21.057 2.548 3.182 0.132 "C3'" GTP 17
6956GTP "O3'" "O3'" O 0 1 N N N 13.109 35.672 21.971 2.994 3.997 1.218 "O3'" GTP 18
6957GTP "C2'" "C2'" C 0 1 N N R 12.839 34.971 19.593 3.645 2.166 -0.269 "C2'" GTP 19
6958GTP "O2'" "O2'" O 0 1 N N N 13.672 35.961 19.355 4.929 2.593 0.190 "O2'" GTP 20
6959GTP "C1'" "C1'" C 0 1 N N R 13.846 33.622 19.927 3.188 0.886 0.476 "C1'" GTP 21
6960GTP N9 N9 N 0 1 Y N N 14.001 32.833 18.649 3.711 -0.311 -0.188 N9 GTP 22
6961GTP C8 C8 C 0 1 Y N N 12.934 32.452 17.848 3.094 -1.021 -1.176 C8 GTP 23
6962GTP N7 N7 N 0 1 Y N N 13.640 31.798 16.899 3.843 -2.023 -1.533 N7 GTP 24
6963GTP C5 C5 C 0 1 Y N N 15.029 31.889 17.001 4.981 -2.017 -0.798 C5 GTP 25
6964GTP C6 C6 C 0 1 N N N 15.899 31.394 16.238 6.129 -2.842 -0.753 C6 GTP 26
6965GTP O6 O6 O 0 1 N N N 15.982 30.680 15.191 6.235 -3.807 -1.491 O6 GTP 27
6966GTP N1 N1 N 0 1 N N N 17.274 31.628 16.800 7.106 -2.535 0.129 N1 GTP 28
6967GTP C2 C2 C 0 1 N N N 17.304 32.295 17.896 6.978 -1.454 0.950 C2 GTP 29
6968GTP N2 N2 N 0 1 N N N 18.677 32.450 18.475 7.986 -1.165 1.835 N2 GTP 30
6969GTP N3 N3 N 0 1 N N N 16.384 32.736 18.739 5.916 -0.679 0.917 N3 GTP 31
6970GTP C4 C4 C 0 1 Y N N 15.218 32.517 18.135 4.911 -0.918 0.066 C4 GTP 32
6971GTP HOG2 HOG2 H 0 0 N N N 3.595 33.105 21.075 -6.838 -3.775 2.106 HOG2 GTP 33
6972GTP HOG3 HOG3 H 0 0 N N N 3.982 29.715 22.501 -4.439 -3.753 0.055 HOG3 GTP 34
6973GTP HOB2 HOB2 H 0 0 N N N 5.858 31.396 18.041 -6.132 1.611 0.846 HOB2 GTP 35
6974GTP HOA2 HOA2 H 0 0 N N N 7.743 34.996 19.486 -3.133 3.717 0.643 HOA2 GTP 36
6975GTP "H5'" "H5'1" H 0 1 N N N 9.819 33.672 21.910 0.335 2.352 -1.324 "H5'" GTP 37
6976GTP "H5''" "H5'2" H 0 0 N N N 10.469 32.007 21.735 -0.086 3.688 -0.226 "H5''" GTP 38
6977GTP "H4'" "H4'" H 0 1 N N N 12.283 33.581 22.548 1.133 2.480 1.621 "H4'" GTP 39
6978GTP "H3'" "H3'" H 0 1 N N N 11.335 35.482 21.016 2.270 3.803 -0.720 "H3'" GTP 40
6979GTP "HO3'" "HO3'" H 0 0 N Y N 13.253 36.555 21.653 3.741 4.571 0.998 "HO3'" GTP 41
6980GTP "H2'" "H2'" H 0 1 N N N 12.075 34.730 18.840 3.652 2.007 -1.347 "H2'" GTP 42
6981GTP "HO2'" "HO2'" H 0 0 N N N 13.966 35.918 18.453 5.218 3.438 -0.180 "HO2'" GTP 43
6982GTP "H1'" "H1'" H 0 1 N N N 14.805 33.958 20.347 3.503 0.916 1.519 "H1'" GTP 44
6983GTP H8 H8 H 0 1 N N N 11.873 32.624 17.951 2.128 -0.786 -1.599 H8 GTP 45
6984GTP HN1 HN1 H 0 1 N N N 18.102 31.290 16.354 7.903 -3.086 0.179 HN1 GTP 46
6985GTP HN21 HN21 H 0 0 N N N 18.794 32.845 19.386 8.776 -1.728 1.870 HN21 GTP 47
6986GTP HN22 HN22 H 0 0 N N N 19.477 32.159 17.950 7.909 -0.399 2.425 HN22 GTP 48
6987#
6988loop_
6989_chem_comp_bond.comp_id
6990_chem_comp_bond.atom_id_1
6991_chem_comp_bond.atom_id_2
6992_chem_comp_bond.value_order
6993_chem_comp_bond.pdbx_aromatic_flag
6994_chem_comp_bond.pdbx_stereo_config
6995_chem_comp_bond.pdbx_ordinal
6996GTP PG O1G DOUB N N 1
6997GTP PG O2G SING N N 2
6998GTP PG O3G SING N N 3
6999GTP PG O3B SING N N 4
7000GTP O2G HOG2 SING N N 5
7001GTP O3G HOG3 SING N N 6
7002GTP O3B PB SING N N 7
7003GTP PB O1B DOUB N N 8
7004GTP PB O2B SING N N 9
7005GTP PB O3A SING N N 10
7006GTP O2B HOB2 SING N N 11
7007GTP O3A PA SING N N 12
7008GTP PA O1A DOUB N N 13
7009GTP PA O2A SING N N 14
7010GTP PA "O5'" SING N N 15
7011GTP O2A HOA2 SING N N 16
7012GTP "O5'" "C5'" SING N N 17
7013GTP "C5'" "C4'" SING N N 18
7014GTP "C5'" "H5'" SING N N 19
7015GTP "C5'" "H5''" SING N N 20
7016GTP "C4'" "O4'" SING N N 21
7017GTP "C4'" "C3'" SING N N 22
7018GTP "C4'" "H4'" SING N N 23
7019GTP "O4'" "C1'" SING N N 24
7020GTP "C3'" "O3'" SING N N 25
7021GTP "C3'" "C2'" SING N N 26
7022GTP "C3'" "H3'" SING N N 27
7023GTP "O3'" "HO3'" SING N N 28
7024GTP "C2'" "O2'" SING N N 29
7025GTP "C2'" "C1'" SING N N 30
7026GTP "C2'" "H2'" SING N N 31
7027GTP "O2'" "HO2'" SING N N 32
7028GTP "C1'" N9 SING N N 33
7029GTP "C1'" "H1'" SING N N 34
7030GTP N9 C8 SING Y N 35
7031GTP N9 C4 SING Y N 36
7032GTP C8 N7 DOUB Y N 37
7033GTP C8 H8 SING N N 38
7034GTP N7 C5 SING Y N 39
7035GTP C5 C6 SING N N 40
7036GTP C5 C4 DOUB Y N 41
7037GTP C6 O6 DOUB N N 42
7038GTP C6 N1 SING N N 43
7039GTP N1 C2 SING N N 44
7040GTP N1 HN1 SING N N 45
7041GTP C2 N2 SING N N 46
7042GTP C2 N3 DOUB N N 47
7043GTP N2 HN21 SING N N 48
7044GTP N2 HN22 SING N N 49
7045GTP N3 C4 SING N N 50
7046#
7047loop_
7048_pdbx_chem_comp_descriptor.comp_id
7049_pdbx_chem_comp_descriptor.type
7050_pdbx_chem_comp_descriptor.program
7051_pdbx_chem_comp_descriptor.program_version
7052_pdbx_chem_comp_descriptor.descriptor
7053GTP SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O"
7054GTP InChI InChI 1.03
7055"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1"
7056GTP InChIKey InChI 1.03 XKMLYUALXHKNFT-UUOKFMHZSA-N
7057GTP SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"
7058GTP SMILES CACTVS 3.370 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O"
7059GTP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N"
7060GTP SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N"
7061#
7062loop_
7063_pdbx_chem_comp_identifier.comp_id
7064_pdbx_chem_comp_identifier.type
7065_pdbx_chem_comp_identifier.program
7066_pdbx_chem_comp_identifier.program_version
7067_pdbx_chem_comp_identifier.identifier
7068GTP "SYSTEMATIC NAME" ACDLabs 12.01
7069;guanosine 5'-(tetrahydrogen triphosphate)
7070;
7071GTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
7072#
7073loop_
7074_pdbx_chem_comp_audit.comp_id
7075_pdbx_chem_comp_audit.action_type
7076_pdbx_chem_comp_audit.date
7077_pdbx_chem_comp_audit.processing_site
7078GTP "Create component" 1999-07-08 EBI
7079GTP "Modify descriptor" 2011-06-04 RCSB
7080GTP "Modify linking type" 2013-03-22 RCSB
7081#
7082
7083
7084data_THR_LFZW
7085#
7086_chem_comp.id THR_LFZW
7087_chem_comp.name "L-THREONINE FREE ZWITTERION"
7088_chem_comp.type "L-PEPTIDE LINKING"
7089_chem_comp.pdbx_type ATOMP
7090_chem_comp.formula "C4 H9 N O3"
7091_chem_comp.mon_nstd_parent_comp_id THR
7092_chem_comp.pdbx_synonyms ?
7093_chem_comp.pdbx_formal_charge 0
7094_chem_comp.pdbx_initial_date 2006-12-20
7095_chem_comp.pdbx_modified_date 2008-04-15
7096_chem_comp.pdbx_ambiguous_flag N
7097_chem_comp.pdbx_release_status REL
7098_chem_comp.pdbx_replaced_by ?
7099_chem_comp.pdbx_replaces ?
7100_chem_comp.formula_weight 119.119
7101_chem_comp.one_letter_code T
7102_chem_comp.three_letter_code THR
7103_chem_comp.pdbx_model_coordinates_details ?
7104_chem_comp.pdbx_model_coordinates_missing_flag N
7105_chem_comp.pdbx_ideal_coordinates_details Corina
7106_chem_comp.pdbx_ideal_coordinates_missing_flag N
7107_chem_comp.pdbx_model_coordinates_db_code ?
7108_chem_comp.pdbx_processing_site ?
7109#
7110loop_
7111_chem_comp_atom.comp_id
7112_chem_comp_atom.atom_id
7113_chem_comp_atom.alt_atom_id
7114_chem_comp_atom.type_symbol
7115_chem_comp_atom.charge
7116_chem_comp_atom.pdbx_align
7117_chem_comp_atom.pdbx_aromatic_flag
7118_chem_comp_atom.pdbx_leaving_atom_flag
7119_chem_comp_atom.pdbx_stereo_config
7120_chem_comp_atom.model_Cartn_x
7121_chem_comp_atom.model_Cartn_y
7122_chem_comp_atom.model_Cartn_z
7123_chem_comp_atom.pdbx_model_Cartn_x_ideal
7124_chem_comp_atom.pdbx_model_Cartn_y_ideal
7125_chem_comp_atom.pdbx_model_Cartn_z_ideal
7126_chem_comp_atom.pdbx_ordinal
7127THR_LFZW N N N 1 1 N N N 36.241 32.034 31.861 0.312 1.681 0.026 1
7128THR_LFZW CA CA C 0 1 N N S 35.010 31.223 31.876 0.039 0.385 -0.609 2
7129THR_LFZW C C C 0 1 N N N 35.213 30.209 30.769 -1.321 -0.105 -0.185 3
7130THR_LFZW O O O 0 1 N N N 35.564 30.621 29.635 -2.000 0.563 0.576 4
7131THR_LFZW CB CB C 0 1 N N R 33.755 32.073 31.570 1.103 -0.627 -0.180 5
7132THR_LFZW OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 0.995 -0.864 1.225 6
7133THR_LFZW CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 2.493 -0.073 -0.499 7
7134THR_LFZW OXT OXT O -1 1 N Y N 35.042 29.014 31.057 -1.743 -1.170 -0.602 8
7135THR_LFZW HA HA H 0 1 N N N 34.844 30.770 32.864 0.062 0.499 -1.693 9
7136THR_LFZW HB HB H 0 1 N N N 33.792 32.364 30.510 0.952 -1.563 -0.719 10
7137THR_LFZW HG1 HG1 H 0 1 N N N 33.724 32.966 33.323 1.118 -0.073 1.768 11
7138THR_LFZW HG21 1HG2 H 0 0 N N N 32.411 31.068 32.943 2.643 0.863 0.040 12
7139THR_LFZW HG22 2HG2 H 0 0 N N N 31.601 31.832 31.534 3.250 -0.794 -0.193 13
7140THR_LFZW HG23 3HG2 H 0 0 N N N 32.524 30.306 31.321 2.575 0.108 -1.570 14
7141THR_LFZW H1 H1 H 0 1 N N N 36.508 32.218 30.915 1.223 2.010 -0.258 15
7142THR_LFZW H2 H2 H 0 1 N N N 36.076 32.899 32.334 -0.389 2.349 -0.257 16
7143THR_LFZW H3 H3 H 0 1 N N N 36.974 31.535 32.323 0.291 1.576 1.029 17
7144#
7145loop_
7146_chem_comp_bond.comp_id
7147_chem_comp_bond.atom_id_1
7148_chem_comp_bond.atom_id_2
7149_chem_comp_bond.value_order
7150_chem_comp_bond.pdbx_aromatic_flag
7151_chem_comp_bond.pdbx_stereo_config
7152_chem_comp_bond.pdbx_ordinal
7153THR_LFZW N CA SING N N 1
7154THR_LFZW CA C SING N N 2
7155THR_LFZW CA CB SING N N 3
7156THR_LFZW CA HA SING N N 4
7157THR_LFZW C O DOUB N N 5
7158THR_LFZW C OXT SING N N 6
7159THR_LFZW CB OG1 SING N N 7
7160THR_LFZW CB CG2 SING N N 8
7161THR_LFZW CB HB SING N N 9
7162THR_LFZW OG1 HG1 SING N N 10
7163THR_LFZW CG2 HG21 SING N N 11
7164THR_LFZW CG2 HG22 SING N N 12
7165THR_LFZW CG2 HG23 SING N N 13
7166THR_LFZW H1 N SING N N 14
7167THR_LFZW H2 N SING N N 15
7168THR_LFZW H3 N SING N N 16
7169#
7170loop_
7171_pdbx_chem_comp_descriptor.comp_id
7172_pdbx_chem_comp_descriptor.type
7173_pdbx_chem_comp_descriptor.program
7174_pdbx_chem_comp_descriptor.program_version
7175_pdbx_chem_comp_descriptor.descriptor
7176THR_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])C(O)C
7177THR_LFZW InChI InChI 1.01 InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
7178THR_LFZW SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H]([NH3+])C([O-])=O
7179THR_LFZW SMILES CACTVS 3.341 C[CH](O)[CH]([NH3+])C([O-])=O
7180THR_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)[O-])[NH3+])O
7181THR_LFZW SMILES "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)[O-])[NH3+])O
7182#
7183loop_
7184_pdbx_chem_comp_identifier.comp_id
7185_pdbx_chem_comp_identifier.type
7186_pdbx_chem_comp_identifier.program
7187_pdbx_chem_comp_identifier.program_version
7188_pdbx_chem_comp_identifier.identifier
7189THR_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S,3R)-2-ammonio-3-hydroxybutanoate
7190THR_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R)-2-azaniumyl-3-hydroxy-butanoate
7191#
7192
7193
7194data_GLN_LFZW
7195#
7196_chem_comp.id GLN_LFZW
7197_chem_comp.name "L-GLUTAMINE FREE ZWITTERION"
7198_chem_comp.type "L-PEPTIDE LINKING"
7199_chem_comp.pdbx_type ATOMP
7200_chem_comp.formula "C5 H10 N2 O3"
7201_chem_comp.mon_nstd_parent_comp_id GLN
7202_chem_comp.pdbx_synonyms ?
7203_chem_comp.pdbx_formal_charge 0
7204_chem_comp.pdbx_initial_date 2006-12-20
7205_chem_comp.pdbx_modified_date 2008-04-15
7206_chem_comp.pdbx_ambiguous_flag N
7207_chem_comp.pdbx_release_status REL
7208_chem_comp.pdbx_replaced_by ?
7209_chem_comp.pdbx_replaces ?
7210_chem_comp.formula_weight 146.144
7211_chem_comp.one_letter_code Q
7212_chem_comp.three_letter_code GLN
7213_chem_comp.pdbx_model_coordinates_details ?
7214_chem_comp.pdbx_model_coordinates_missing_flag N
7215_chem_comp.pdbx_ideal_coordinates_details Corina
7216_chem_comp.pdbx_ideal_coordinates_missing_flag N
7217_chem_comp.pdbx_model_coordinates_db_code ?
7218_chem_comp.pdbx_processing_site ?
7219#
7220loop_
7221_chem_comp_atom.comp_id
7222_chem_comp_atom.atom_id
7223_chem_comp_atom.alt_atom_id
7224_chem_comp_atom.type_symbol
7225_chem_comp_atom.charge
7226_chem_comp_atom.pdbx_align
7227_chem_comp_atom.pdbx_aromatic_flag
7228_chem_comp_atom.pdbx_leaving_atom_flag
7229_chem_comp_atom.pdbx_stereo_config
7230_chem_comp_atom.model_Cartn_x
7231_chem_comp_atom.model_Cartn_y
7232_chem_comp_atom.model_Cartn_z
7233_chem_comp_atom.pdbx_model_Cartn_x_ideal
7234_chem_comp_atom.pdbx_model_Cartn_y_ideal
7235_chem_comp_atom.pdbx_model_Cartn_z_ideal
7236_chem_comp_atom.pdbx_ordinal
7237GLN_LFZW N N N 1 1 N N N -12.869 34.883 120.983 -1.234 1.786 0.203 1
7238GLN_LFZW CA CA C 0 1 N N S -12.048 35.305 119.985 -1.134 0.471 -0.444 2
7239GLN_LFZW C C C 0 1 N N N -10.724 35.797 120.549 -2.344 -0.356 -0.092 3
7240GLN_LFZW O O O 0 1 N N N -9.691 35.852 119.806 -2.552 -1.410 -0.668 4
7241GLN_LFZW CB CB C 0 1 N N N -12.660 36.476 119.161 0.129 -0.242 0.041 5
7242GLN_LFZW CG CG C 0 1 N N N -13.110 37.658 120.071 1.363 0.533 -0.425 6
7243GLN_LFZW CD CD C 0 1 N N N -13.701 38.830 119.321 2.608 -0.170 0.054 7
7244GLN_LFZW OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 2.517 -1.189 0.704 8
7245GLN_LFZW NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 3.822 0.336 -0.241 9
7246GLN_LFZW OXT OXT O -1 1 N Y N -10.665 36.169 121.753 -3.116 0.030 0.769 10
7247GLN_LFZW HA HA H 0 1 N N N -11.904 34.434 119.329 -1.086 0.600 -1.526 11
7248GLN_LFZW HB2 1HB H 0 1 N N N -11.900 36.845 118.456 0.122 -0.293 1.130 12
7249GLN_LFZW HB3 2HB H 0 1 N N N -13.547 36.095 118.634 0.157 -1.252 -0.369 13
7250GLN_LFZW HG2 1HG H 0 1 N N N -13.876 37.279 120.763 1.370 0.584 -1.513 14
7251GLN_LFZW HG3 2HG H 0 1 N N N -12.208 38.029 120.580 1.335 1.542 -0.014 15
7252GLN_LFZW HE21 1HE2 H 0 0 N N N -12.270 39.893 120.037 3.895 1.151 -0.760 16
7253GLN_LFZW HE22 2HE2 H 0 0 N N N -13.352 40.854 119.011 4.623 -0.116 0.068 17
7254GLN_LFZW H1 H1 H 0 1 N N N -12.343 34.779 121.827 -0.424 2.339 -0.033 18
7255GLN_LFZW H2 H2 H 0 1 N N N -13.595 35.556 121.124 -2.067 2.256 -0.118 19
7256GLN_LFZW H3 H3 H 0 1 N N N -13.273 34.003 120.732 -1.279 1.666 1.203 20
7257#
7258loop_
7259_chem_comp_bond.comp_id
7260_chem_comp_bond.atom_id_1
7261_chem_comp_bond.atom_id_2
7262_chem_comp_bond.value_order
7263_chem_comp_bond.pdbx_aromatic_flag
7264_chem_comp_bond.pdbx_stereo_config
7265_chem_comp_bond.pdbx_ordinal
7266GLN_LFZW N CA SING N N 1
7267GLN_LFZW CA C SING N N 2
7268GLN_LFZW CA CB SING N N 3
7269GLN_LFZW CA HA SING N N 4
7270GLN_LFZW C O DOUB N N 5
7271GLN_LFZW C OXT SING N N 6
7272GLN_LFZW CB CG SING N N 7
7273GLN_LFZW CB HB2 SING N N 8
7274GLN_LFZW CB HB3 SING N N 9
7275GLN_LFZW CG CD SING N N 10
7276GLN_LFZW CG HG2 SING N N 11
7277GLN_LFZW CG HG3 SING N N 12
7278GLN_LFZW CD OE1 DOUB N N 13
7279GLN_LFZW CD NE2 SING N N 14
7280GLN_LFZW NE2 HE21 SING N N 15
7281GLN_LFZW NE2 HE22 SING N N 16
7282GLN_LFZW H1 N SING N N 17
7283GLN_LFZW H2 N SING N N 18
7284GLN_LFZW H3 N SING N N 19
7285#
7286loop_
7287_pdbx_chem_comp_descriptor.comp_id
7288_pdbx_chem_comp_descriptor.type
7289_pdbx_chem_comp_descriptor.program
7290_pdbx_chem_comp_descriptor.program_version
7291_pdbx_chem_comp_descriptor.descriptor
7292GLN_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])CCC(=O)N
7293GLN_LFZW InChI InChI 1.01 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
7294GLN_LFZW SMILES_CANONICAL CACTVS 3.341 NC(=O)CC[C@H]([NH3+])C([O-])=O
7295GLN_LFZW SMILES CACTVS 3.341 NC(=O)CC[CH]([NH3+])C([O-])=O
7296GLN_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+]
7297GLN_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)C(C(=O)[O-])[NH3+]
7298#
7299loop_
7300_pdbx_chem_comp_identifier.comp_id
7301_pdbx_chem_comp_identifier.type
7302_pdbx_chem_comp_identifier.program
7303_pdbx_chem_comp_identifier.program_version
7304_pdbx_chem_comp_identifier.identifier
7305GLN_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-5-amino-2-ammonio-5-oxopentanoate
7306GLN_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-5-amino-2-azaniumyl-5-oxo-pentanoate
7307#
7308
7309
7310data_ILE_LL
7311#
7312_chem_comp.id ILE_LL
7313_chem_comp.name "L-ISOLEUCINE - LINKING EMBEDDED FRAGMENT"
7314_chem_comp.type "L-PEPTIDE LINKING"
7315_chem_comp.pdbx_type ATOMP
7316_chem_comp.formula "C6 H11 N O"
7317_chem_comp.mon_nstd_parent_comp_id ILE
7318_chem_comp.pdbx_synonyms ?
7319_chem_comp.pdbx_formal_charge -2
7320_chem_comp.pdbx_initial_date 2006-12-20
7321_chem_comp.pdbx_modified_date 2008-04-15
7322_chem_comp.pdbx_ambiguous_flag N
7323_chem_comp.pdbx_release_status REL
7324_chem_comp.pdbx_replaced_by ?
7325_chem_comp.pdbx_replaces ?
7326_chem_comp.formula_weight 113.158
7327_chem_comp.one_letter_code I
7328_chem_comp.three_letter_code ILE
7329_chem_comp.pdbx_model_coordinates_details ?
7330_chem_comp.pdbx_model_coordinates_missing_flag N
7331_chem_comp.pdbx_ideal_coordinates_details Corina
7332_chem_comp.pdbx_ideal_coordinates_missing_flag N
7333_chem_comp.pdbx_model_coordinates_db_code ?
7334_chem_comp.pdbx_processing_site ?
7335#
7336loop_
7337_chem_comp_atom.comp_id
7338_chem_comp_atom.atom_id
7339_chem_comp_atom.alt_atom_id
7340_chem_comp_atom.type_symbol
7341_chem_comp_atom.charge
7342_chem_comp_atom.pdbx_align
7343_chem_comp_atom.pdbx_aromatic_flag
7344_chem_comp_atom.pdbx_leaving_atom_flag
7345_chem_comp_atom.pdbx_stereo_config
7346_chem_comp_atom.model_Cartn_x
7347_chem_comp_atom.model_Cartn_y
7348_chem_comp_atom.model_Cartn_z
7349_chem_comp_atom.pdbx_model_Cartn_x_ideal
7350_chem_comp_atom.pdbx_model_Cartn_y_ideal
7351_chem_comp_atom.pdbx_model_Cartn_z_ideal
7352_chem_comp_atom.pdbx_ordinal
7353ILE_LL N N N -1 1 N N N 52.625 76.235 68.049 0.881 1.694 -0.042 1
7354ILE_LL CA CA C 0 1 N N S 52.964 77.620 67.705 0.713 0.278 0.310 2
7355ILE_LL C C C -1 1 N N N 51.910 78.234 66.791 1.838 -0.526 -0.289 3
7356ILE_LL O O O 0 1 N N N 51.409 77.508 65.911 2.981 -0.283 0.013 4
7357ILE_LL CB CB C 0 1 N N S 54.346 77.727 66.970 -0.623 -0.229 -0.236 5
7358ILE_LL CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -1.765 0.587 0.373 6
7359ILE_LL CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 -0.798 -1.704 0.132 7
7360ILE_LL CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 -3.090 0.166 -0.265 8
7361ILE_LL H H H 0 1 N N N 52.548 75.693 67.212 0.871 1.821 -1.043 9
7362ILE_LL HA HA H 0 1 N N N 53.012 78.163 68.661 0.727 0.169 1.395 10
7363ILE_LL HB HB H 0 1 N N N 55.072 77.091 67.497 -0.637 -0.120 -1.320 11
7364ILE_LL HG12 1HG1 H 0 0 N N N 54.065 79.825 66.575 -1.807 0.409 1.448 12
7365ILE_LL HG13 2HG1 H 0 0 N N N 55.089 79.430 68.036 -1.594 1.648 0.188 13
7366ILE_LL HG21 1HG2 H 0 0 N N N 54.187 78.102 64.845 -1.750 -2.065 -0.257 14
7367ILE_LL HG22 2HG2 H 0 0 N N N 55.082 76.605 65.273 0.015 -2.285 -0.302 15
7368ILE_LL HG23 3HG2 H 0 0 N N N 53.292 76.653 65.416 -0.784 -1.812 1.216 16
7369ILE_LL HD11 1HD1 H 0 0 N N N 55.870 79.431 65.101 -3.904 0.747 0.169 17
7370ILE_LL HD12 2HD1 H 0 0 N N N 56.612 80.321 66.473 -3.049 0.344 -1.339 18
7371ILE_LL HD13 3HD1 H 0 0 N N N 56.812 78.540 66.344 -3.262 -0.895 -0.079 19
7372#
7373loop_
7374_chem_comp_bond.comp_id
7375_chem_comp_bond.atom_id_1
7376_chem_comp_bond.atom_id_2
7377_chem_comp_bond.value_order
7378_chem_comp_bond.pdbx_aromatic_flag
7379_chem_comp_bond.pdbx_stereo_config
7380_chem_comp_bond.pdbx_ordinal
7381ILE_LL N CA SING N N 1
7382ILE_LL N H SING N N 2
7383ILE_LL CA C SING N N 3
7384ILE_LL CA CB SING N N 4
7385ILE_LL CA HA SING N N 5
7386ILE_LL C O DOUB N N 6
7387ILE_LL CB CG1 SING N N 7
7388ILE_LL CB CG2 SING N N 8
7389ILE_LL CB HB SING N N 9
7390ILE_LL CG1 CD1 SING N N 10
7391ILE_LL CG1 HG12 SING N N 11
7392ILE_LL CG1 HG13 SING N N 12
7393ILE_LL CG2 HG21 SING N N 13
7394ILE_LL CG2 HG22 SING N N 14
7395ILE_LL CG2 HG23 SING N N 15
7396ILE_LL CD1 HD11 SING N N 16
7397ILE_LL CD1 HD12 SING N N 17
7398ILE_LL CD1 HD13 SING N N 18
7399#
7400loop_
7401_pdbx_chem_comp_descriptor.comp_id
7402_pdbx_chem_comp_descriptor.type
7403_pdbx_chem_comp_descriptor.program
7404_pdbx_chem_comp_descriptor.program_version
7405_pdbx_chem_comp_descriptor.descriptor
7406ILE_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])C(C)CC
7407ILE_LL InChI InChI 1.01 InChI=1/C6H11NO/c1-3-5(2)6(7)4-8/h5-7H,3H2,1-2H3/q-2/t5-,6+/m0/s1
7408ILE_LL SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H]([NH-])[C-]=O
7409ILE_LL SMILES CACTVS 3.341 CC[CH](C)[CH]([NH-])[C-]=O
7410ILE_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H]([C-]=O)[NH-]
7411ILE_LL SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C([C-]=O)[NH-]
7412#
7413loop_
7414_pdbx_chem_comp_identifier.comp_id
7415_pdbx_chem_comp_identifier.type
7416_pdbx_chem_comp_identifier.program
7417_pdbx_chem_comp_identifier.program_version
7418_pdbx_chem_comp_identifier.identifier
7419ILE_LL "SYSTEMATIC NAME" ACDLabs 10.04 {(1S)-1-[(1S)-1-methylpropyl]-2-oxoethan-2-idyl}azanide
7420ILE_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3S)-3-methyl-1-oxo-pentan-2-yl]azanide
7421#
7422
7423
7424data_GLN_LL
7425#
7426_chem_comp.id GLN_LL
7427_chem_comp.name "L-GLUTAMINE - LINKING EMBEDDED FRAGMENT"
7428_chem_comp.type "L-PEPTIDE LINKING"
7429_chem_comp.pdbx_type ATOMP
7430_chem_comp.formula "C5 H8 N2 O2"
7431_chem_comp.mon_nstd_parent_comp_id GLN
7432_chem_comp.pdbx_synonyms ?
7433_chem_comp.pdbx_formal_charge -2
7434_chem_comp.pdbx_initial_date 2006-12-20
7435_chem_comp.pdbx_modified_date 2008-04-15
7436_chem_comp.pdbx_ambiguous_flag N
7437_chem_comp.pdbx_release_status REL
7438_chem_comp.pdbx_replaced_by ?
7439_chem_comp.pdbx_replaces ?
7440_chem_comp.formula_weight 128.129
7441_chem_comp.one_letter_code Q
7442_chem_comp.three_letter_code GLN
7443_chem_comp.pdbx_model_coordinates_details ?
7444_chem_comp.pdbx_model_coordinates_missing_flag N
7445_chem_comp.pdbx_ideal_coordinates_details Corina
7446_chem_comp.pdbx_ideal_coordinates_missing_flag N
7447_chem_comp.pdbx_model_coordinates_db_code ?
7448_chem_comp.pdbx_processing_site ?
7449#
7450loop_
7451_chem_comp_atom.comp_id
7452_chem_comp_atom.atom_id
7453_chem_comp_atom.alt_atom_id
7454_chem_comp_atom.type_symbol
7455_chem_comp_atom.charge
7456_chem_comp_atom.pdbx_align
7457_chem_comp_atom.pdbx_aromatic_flag
7458_chem_comp_atom.pdbx_leaving_atom_flag
7459_chem_comp_atom.pdbx_stereo_config
7460_chem_comp_atom.model_Cartn_x
7461_chem_comp_atom.model_Cartn_y
7462_chem_comp_atom.model_Cartn_z
7463_chem_comp_atom.pdbx_model_Cartn_x_ideal
7464_chem_comp_atom.pdbx_model_Cartn_y_ideal
7465_chem_comp_atom.pdbx_model_Cartn_z_ideal
7466_chem_comp_atom.pdbx_ordinal
7467GLN_LL N N N -1 1 N N N -12.869 34.883 120.983 1.655 1.414 -0.618 1
7468GLN_LL CA CA C 0 1 N N S -12.048 35.305 119.985 1.472 0.257 0.269 2
7469GLN_LL C C C -1 1 N N N -10.724 35.797 120.549 2.586 -0.732 0.040 3
7470GLN_LL O O O 0 1 N N N -9.691 35.852 119.806 3.733 -0.403 0.223 4
7471GLN_LL CB CB C 0 1 N N N -12.660 36.476 119.161 0.128 -0.409 -0.033 5
7472GLN_LL CG CG C 0 1 N N N -13.110 37.658 120.071 -1.008 0.553 0.318 6
7473GLN_LL CD CD C 0 1 N N N -13.701 38.830 119.321 -2.332 -0.103 0.021 7
7474GLN_LL OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 -2.364 -1.230 -0.426 8
7475GLN_LL NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 -3.481 0.562 0.254 9
7476GLN_LL H H H 0 1 N N N -12.343 34.779 121.827 1.643 1.132 -1.587 10
7477GLN_LL HA HA H 0 1 N N N -11.904 34.434 119.329 1.488 0.589 1.307 11
7478GLN_LL HB2 1HB H 0 1 N N N -11.900 36.845 118.456 0.077 -0.661 -1.092 12
7479GLN_LL HB3 2HB H 0 1 N N N -13.547 36.095 118.634 0.031 -1.317 0.562 13
7480GLN_LL HG2 1HG H 0 1 N N N -13.876 37.279 120.763 -0.957 0.805 1.377 14
7481GLN_LL HG3 2HG H 0 1 N N N -12.208 38.029 120.580 -0.912 1.462 -0.277 15
7482GLN_LL HE21 1HE2 H 0 0 N N N -12.270 39.893 120.037 -3.456 1.463 0.612 16
7483GLN_LL HE22 2HE2 H 0 0 N N N -13.352 40.854 119.011 -4.333 0.140 0.063 17
7484#
7485loop_
7486_chem_comp_bond.comp_id
7487_chem_comp_bond.atom_id_1
7488_chem_comp_bond.atom_id_2
7489_chem_comp_bond.value_order
7490_chem_comp_bond.pdbx_aromatic_flag
7491_chem_comp_bond.pdbx_stereo_config
7492_chem_comp_bond.pdbx_ordinal
7493GLN_LL N CA SING N N 1
7494GLN_LL N H SING N N 2
7495GLN_LL CA C SING N N 3
7496GLN_LL CA CB SING N N 4
7497GLN_LL CA HA SING N N 5
7498GLN_LL C O DOUB N N 6
7499GLN_LL CB CG SING N N 7
7500GLN_LL CB HB2 SING N N 8
7501GLN_LL CB HB3 SING N N 9
7502GLN_LL CG CD SING N N 10
7503GLN_LL CG HG2 SING N N 11
7504GLN_LL CG HG3 SING N N 12
7505GLN_LL CD OE1 DOUB N N 13
7506GLN_LL CD NE2 SING N N 14
7507GLN_LL NE2 HE21 SING N N 15
7508GLN_LL NE2 HE22 SING N N 16
7509#
7510loop_
7511_pdbx_chem_comp_descriptor.comp_id
7512_pdbx_chem_comp_descriptor.type
7513_pdbx_chem_comp_descriptor.program
7514_pdbx_chem_comp_descriptor.program_version
7515_pdbx_chem_comp_descriptor.descriptor
7516GLN_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CCC(=O)N
7517GLN_LL InChI InChI 1.01 InChI=1/C5H8N2O2/c6-4(3-8)1-2-5(7)9/h4,6H,1-2H2,(H2,7,9)/q-2/t4-/m0/s1
7518GLN_LL SMILES_CANONICAL CACTVS 3.341 NC(=O)CC[C@H]([NH-])[C-]=O
7519GLN_LL SMILES CACTVS 3.341 NC(=O)CC[CH]([NH-])[C-]=O
7520GLN_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)[C@@H]([C-]=O)[NH-]
7521GLN_LL SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)C([C-]=O)[NH-]
7522#
7523loop_
7524_pdbx_chem_comp_identifier.comp_id
7525_pdbx_chem_comp_identifier.type
7526_pdbx_chem_comp_identifier.program
7527_pdbx_chem_comp_identifier.program_version
7528_pdbx_chem_comp_identifier.identifier
7529GLN_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(3-amino-3-oxopropyl)-2-oxoethan-2-idyl]azanide
7530GLN_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-amino-1,5-dioxo-pentan-2-yl]azanide
7531#
7532
7533
7534data_THR_LEO2
7535#
7536_chem_comp.id THR_LEO2
7537_chem_comp.name "L-THREONINE C-TERMINAL DEPROTONATED FRAGMENT"
7538_chem_comp.type "L-PEPTIDE LINKING"
7539_chem_comp.pdbx_type ATOMP
7540_chem_comp.formula "C4 H7 N O3"
7541_chem_comp.mon_nstd_parent_comp_id THR
7542_chem_comp.pdbx_synonyms ?
7543_chem_comp.pdbx_formal_charge -2
7544_chem_comp.pdbx_initial_date 2006-12-20
7545_chem_comp.pdbx_modified_date 2008-04-15
7546_chem_comp.pdbx_ambiguous_flag N
7547_chem_comp.pdbx_release_status REL
7548_chem_comp.pdbx_replaced_by ?
7549_chem_comp.pdbx_replaces ?
7550_chem_comp.formula_weight 117.103
7551_chem_comp.one_letter_code T
7552_chem_comp.three_letter_code THR
7553_chem_comp.pdbx_model_coordinates_details ?
7554_chem_comp.pdbx_model_coordinates_missing_flag N
7555_chem_comp.pdbx_ideal_coordinates_details Corina
7556_chem_comp.pdbx_ideal_coordinates_missing_flag N
7557_chem_comp.pdbx_model_coordinates_db_code ?
7558_chem_comp.pdbx_processing_site ?
7559#
7560loop_
7561_chem_comp_atom.comp_id
7562_chem_comp_atom.atom_id
7563_chem_comp_atom.alt_atom_id
7564_chem_comp_atom.type_symbol
7565_chem_comp_atom.charge
7566_chem_comp_atom.pdbx_align
7567_chem_comp_atom.pdbx_aromatic_flag
7568_chem_comp_atom.pdbx_leaving_atom_flag
7569_chem_comp_atom.pdbx_stereo_config
7570_chem_comp_atom.model_Cartn_x
7571_chem_comp_atom.model_Cartn_y
7572_chem_comp_atom.model_Cartn_z
7573_chem_comp_atom.pdbx_model_Cartn_x_ideal
7574_chem_comp_atom.pdbx_model_Cartn_y_ideal
7575_chem_comp_atom.pdbx_model_Cartn_z_ideal
7576_chem_comp_atom.pdbx_ordinal
7577THR_LEO2 N N N -1 1 N N N 36.241 32.034 31.861 -0.327 1.712 0.142 1
7578THR_LEO2 CA CA C 0 1 N N S 35.010 31.223 31.876 -0.043 0.363 0.651 2
7579THR_LEO2 C C C 0 1 N N N 35.213 30.209 30.769 1.316 -0.079 0.173 3
7580THR_LEO2 O O O 0 1 N N N 35.564 30.621 29.635 1.823 -1.090 0.628 4
7581THR_LEO2 CB CB C 0 1 N N R 33.755 32.073 31.570 -1.106 -0.610 0.135 5
7582THR_LEO2 OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 -1.008 -0.714 -1.286 6
7583THR_LEO2 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 -2.496 -0.095 0.514 7
7584THR_LEO2 OXT OXT O -1 1 N Y N 35.042 29.014 31.057 1.908 0.575 -0.668 8
7585THR_LEO2 H H H 0 1 N N N 36.508 32.218 30.915 -0.318 1.727 -0.866 9
7586THR_LEO2 HA HA H 0 1 N N N 34.844 30.770 32.864 -0.060 0.375 1.741 10
7587THR_LEO2 HB HB H 0 1 N N N 33.792 32.364 30.510 -0.948 -1.591 0.583 11
7588THR_LEO2 HG1 HG1 H 0 1 N N N 33.724 32.966 33.323 -1.138 0.124 -1.752 12
7589THR_LEO2 HG21 1HG2 H 0 0 N N N 32.411 31.068 32.943 -2.654 0.886 0.067 13
7590THR_LEO2 HG22 2HG2 H 0 0 N N N 31.601 31.832 31.534 -3.253 -0.788 0.147 14
7591THR_LEO2 HG23 3HG2 H 0 0 N N N 32.524 30.306 31.321 -2.571 -0.016 1.599 15
7592#
7593loop_
7594_chem_comp_bond.comp_id
7595_chem_comp_bond.atom_id_1
7596_chem_comp_bond.atom_id_2
7597_chem_comp_bond.value_order
7598_chem_comp_bond.pdbx_aromatic_flag
7599_chem_comp_bond.pdbx_stereo_config
7600_chem_comp_bond.pdbx_ordinal
7601THR_LEO2 N CA SING N N 1
7602THR_LEO2 N H SING N N 2
7603THR_LEO2 CA C SING N N 3
7604THR_LEO2 CA CB SING N N 4
7605THR_LEO2 CA HA SING N N 5
7606THR_LEO2 C O DOUB N N 6
7607THR_LEO2 C OXT SING N N 7
7608THR_LEO2 CB OG1 SING N N 8
7609THR_LEO2 CB CG2 SING N N 9
7610THR_LEO2 CB HB SING N N 10
7611THR_LEO2 OG1 HG1 SING N N 11
7612THR_LEO2 CG2 HG21 SING N N 12
7613THR_LEO2 CG2 HG22 SING N N 13
7614THR_LEO2 CG2 HG23 SING N N 14
7615#
7616loop_
7617_pdbx_chem_comp_descriptor.comp_id
7618_pdbx_chem_comp_descriptor.type
7619_pdbx_chem_comp_descriptor.program
7620_pdbx_chem_comp_descriptor.program_version
7621_pdbx_chem_comp_descriptor.descriptor
7622THR_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])C(O)C
7623THR_LEO2 InChI InChI 1.01 InChI=1/C4H8NO3/c1-2(6)3(5)4(7)8/h2-3,5-6H,1H3,(H,7,8)/q-1/p-1/t2-,3+/m1/s1
7624THR_LEO2 SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H]([NH-])C([O-])=O
7625THR_LEO2 SMILES CACTVS 3.341 C[CH](O)[CH]([NH-])C([O-])=O
7626THR_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)[O-])[NH-])O
7627THR_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)[O-])[NH-])O
7628#
7629loop_
7630_pdbx_chem_comp_identifier.comp_id
7631_pdbx_chem_comp_identifier.type
7632_pdbx_chem_comp_identifier.program
7633_pdbx_chem_comp_identifier.program_version
7634_pdbx_chem_comp_identifier.identifier
7635THR_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S,3R)-2-azanidyl-3-hydroxybutanoate
7636THR_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R)-2-azanidyl-3-hydroxy-butanoate
7637#
7638
7639
7640data_PR
7641#
7642_chem_comp.id PR
7643_chem_comp.name "PRASEODYMIUM ION"
7644_chem_comp.type NON-POLYMER
7645_chem_comp.pdbx_type HETAI
7646_chem_comp.formula Pr
7647_chem_comp.mon_nstd_parent_comp_id ?
7648_chem_comp.pdbx_synonyms ?
7649_chem_comp.pdbx_formal_charge 3
7650_chem_comp.pdbx_initial_date 2001-09-24
7651_chem_comp.pdbx_modified_date 2011-06-04
7652_chem_comp.pdbx_ambiguous_flag N
7653_chem_comp.pdbx_release_status REL
7654_chem_comp.pdbx_replaced_by ?
7655_chem_comp.pdbx_replaces ?
7656_chem_comp.formula_weight 140.908
7657_chem_comp.one_letter_code ?
7658_chem_comp.three_letter_code PR
7659_chem_comp.pdbx_model_coordinates_details ?
7660_chem_comp.pdbx_model_coordinates_missing_flag N
7661_chem_comp.pdbx_ideal_coordinates_details ?
7662_chem_comp.pdbx_ideal_coordinates_missing_flag N
7663_chem_comp.pdbx_model_coordinates_db_code ?
7664_chem_comp.pdbx_subcomponent_list ?
7665_chem_comp.pdbx_processing_site RCSB
7666#
7667_chem_comp_atom.comp_id PR
7668_chem_comp_atom.atom_id PR
7669_chem_comp_atom.alt_atom_id PR
7670_chem_comp_atom.type_symbol PR
7671_chem_comp_atom.charge 3
7672_chem_comp_atom.pdbx_align 0
7673_chem_comp_atom.pdbx_aromatic_flag N
7674_chem_comp_atom.pdbx_leaving_atom_flag N
7675_chem_comp_atom.pdbx_stereo_config N
7676_chem_comp_atom.model_Cartn_x 0.000
7677_chem_comp_atom.model_Cartn_y 0.000
7678_chem_comp_atom.model_Cartn_z 0.000
7679_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
7680_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
7681_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
7682_chem_comp_atom.pdbx_component_atom_id PR
7683_chem_comp_atom.pdbx_component_comp_id PR
7684_chem_comp_atom.pdbx_ordinal 1
7685#
7686loop_
7687_pdbx_chem_comp_descriptor.comp_id
7688_pdbx_chem_comp_descriptor.type
7689_pdbx_chem_comp_descriptor.program
7690_pdbx_chem_comp_descriptor.program_version
7691_pdbx_chem_comp_descriptor.descriptor
7692PR SMILES ACDLabs 10.04 "[Pr+3]"
7693PR SMILES_CANONICAL CACTVS 3.341 "[Pr+3]"
7694PR SMILES CACTVS 3.341 "[Pr+3]"
7695PR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Pr+3]"
7696PR SMILES "OpenEye OEToolkits" 1.5.0 "[Pr+3]"
7697PR InChI InChI 1.03 InChI=1S/Pr/q+3
7698PR InChIKey InChI 1.03 WCWKKSOQLQEJTE-UHFFFAOYSA-N
7699#
7700loop_
7701_pdbx_chem_comp_identifier.comp_id
7702_pdbx_chem_comp_identifier.type
7703_pdbx_chem_comp_identifier.program
7704_pdbx_chem_comp_identifier.program_version
7705_pdbx_chem_comp_identifier.identifier
7706PR "SYSTEMATIC NAME" ACDLabs 10.04 praseodymium
7707PR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "praseodymium(+3) cation"
7708#
7709loop_
7710_pdbx_chem_comp_audit.comp_id
7711_pdbx_chem_comp_audit.action_type
7712_pdbx_chem_comp_audit.date
7713_pdbx_chem_comp_audit.processing_site
7714PR "Create component" 2001-09-24 RCSB
7715PR "Modify descriptor" 2011-06-04 RCSB
7716#
7717
7718
7719data_HIS_LFZW
7720#
7721_chem_comp.id HIS_LFZW
7722_chem_comp.name "L-HISTIDINE FREE ZWITTERION"
7723_chem_comp.type "L-PEPTIDE LINKING"
7724_chem_comp.pdbx_type ATOMP
7725_chem_comp.formula "C6 H10 N3 O2"
7726_chem_comp.mon_nstd_parent_comp_id HIS
7727_chem_comp.pdbx_synonyms ?
7728_chem_comp.pdbx_formal_charge 1
7729_chem_comp.pdbx_initial_date 2006-12-20
7730_chem_comp.pdbx_modified_date 2008-04-15
7731_chem_comp.pdbx_ambiguous_flag N
7732_chem_comp.pdbx_release_status REL
7733_chem_comp.pdbx_replaced_by ?
7734_chem_comp.pdbx_replaces ?
7735_chem_comp.formula_weight 156.162
7736_chem_comp.one_letter_code H
7737_chem_comp.three_letter_code HIS
7738_chem_comp.pdbx_model_coordinates_details ?
7739_chem_comp.pdbx_model_coordinates_missing_flag N
7740_chem_comp.pdbx_ideal_coordinates_details Corina
7741_chem_comp.pdbx_ideal_coordinates_missing_flag N
7742_chem_comp.pdbx_model_coordinates_db_code ?
7743_chem_comp.pdbx_processing_site ?
7744#
7745loop_
7746_chem_comp_atom.comp_id
7747_chem_comp_atom.atom_id
7748_chem_comp_atom.alt_atom_id
7749_chem_comp_atom.type_symbol
7750_chem_comp_atom.charge
7751_chem_comp_atom.pdbx_align
7752_chem_comp_atom.pdbx_aromatic_flag
7753_chem_comp_atom.pdbx_leaving_atom_flag
7754_chem_comp_atom.pdbx_stereo_config
7755_chem_comp_atom.model_Cartn_x
7756_chem_comp_atom.model_Cartn_y
7757_chem_comp_atom.model_Cartn_z
7758_chem_comp_atom.pdbx_model_Cartn_x_ideal
7759_chem_comp_atom.pdbx_model_Cartn_y_ideal
7760_chem_comp_atom.pdbx_model_Cartn_z_ideal
7761_chem_comp_atom.pdbx_ordinal
7762HIS_LFZW N N N 1 1 N N N 33.472 42.685 -4.610 -0.915 1.515 -0.553 1
7763HIS_LFZW CA CA C 0 1 N N S 33.414 41.686 -5.673 -1.097 0.066 -0.397 2
7764HIS_LFZW C C C 0 1 N N N 33.773 42.279 -7.040 -2.535 -0.226 -0.056 3
7765HIS_LFZW O O O 0 1 N N N 33.497 43.444 -7.337 -3.335 0.689 0.047 4
7766HIS_LFZW CB CB C 0 1 N N N 32.005 41.080 -5.734 -0.193 -0.443 0.728 5
7767HIS_LFZW CG CG C 0 1 Y N N 31.888 39.902 -6.651 1.250 -0.263 0.333 6
7768HIS_LFZW ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 2.031 0.779 0.655 7
7769HIS_LFZW CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 1.984 -1.122 -0.401 8
7770HIS_LFZW CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 3.219 0.600 0.145 9
7771HIS_LFZW NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 3.232 -0.574 -0.522 10
7772HIS_LFZW OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 -2.900 -1.377 0.116 11
7773HIS_LFZW HA HA H 0 1 N N N 34.155 40.908 -5.439 -0.835 -0.435 -1.329 12
7774HIS_LFZW HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 -0.394 0.121 1.638 13
7775HIS_LFZW HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 -0.392 -1.500 0.903 14
7776HIS_LFZW HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 1.757 1.544 1.184 15
7777HIS_LFZW HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 1.651 -2.062 -0.814 16
7778HIS_LFZW HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 4.055 1.278 0.243 17
7779HIS_LFZW HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 3.986 -0.958 -0.996 18
7780HIS_LFZW H1 H1 H 0 1 N N N 33.485 42.227 -3.721 0.049 1.711 -0.781 19
7781HIS_LFZW H2 H2 H 0 1 N N N 34.301 43.234 -4.714 -1.511 1.851 -1.295 20
7782HIS_LFZW H3 H3 H 0 1 N N N 32.669 43.279 -4.667 -1.157 1.980 0.309 21
7783#
7784loop_
7785_chem_comp_bond.comp_id
7786_chem_comp_bond.atom_id_1
7787_chem_comp_bond.atom_id_2
7788_chem_comp_bond.value_order
7789_chem_comp_bond.pdbx_aromatic_flag
7790_chem_comp_bond.pdbx_stereo_config
7791_chem_comp_bond.pdbx_ordinal
7792HIS_LFZW N CA SING N N 1
7793HIS_LFZW CA C SING N N 2
7794HIS_LFZW CA CB SING N N 3
7795HIS_LFZW CA HA SING N N 4
7796HIS_LFZW C O DOUB N N 5
7797HIS_LFZW C OXT SING N N 6
7798HIS_LFZW CB CG SING N N 7
7799HIS_LFZW CB HB2 SING N N 8
7800HIS_LFZW CB HB3 SING N N 9
7801HIS_LFZW CG ND1 SING Y N 10
7802HIS_LFZW CG CD2 DOUB Y N 11
7803HIS_LFZW ND1 CE1 DOUB Y N 12
7804HIS_LFZW ND1 HD1 SING N N 13
7805HIS_LFZW CD2 NE2 SING Y N 14
7806HIS_LFZW CD2 HD2 SING N N 15
7807HIS_LFZW CE1 NE2 SING Y N 16
7808HIS_LFZW CE1 HE1 SING N N 17
7809HIS_LFZW NE2 HE2 SING N N 18
7810HIS_LFZW H1 N SING N N 19
7811HIS_LFZW H2 N SING N N 20
7812HIS_LFZW H3 N SING N N 21
7813#
7814loop_
7815_pdbx_chem_comp_descriptor.comp_id
7816_pdbx_chem_comp_descriptor.type
7817_pdbx_chem_comp_descriptor.program
7818_pdbx_chem_comp_descriptor.program_version
7819_pdbx_chem_comp_descriptor.descriptor
7820HIS_LFZW SMILES ACDLabs 10.04 O=C([O-])C(Cc1cnc[nH+]1)[NH3+]
7821HIS_LFZW InChI InChI 1.01 InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
7822HIS_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O
7823HIS_LFZW SMILES CACTVS 3.341 [NH3+][CH](Cc1c[nH]c[nH+]1)C([O-])=O
7824HIS_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)C[C@@H](C(=O)[O-])[NH3+]
7825HIS_LFZW SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)CC(C(=O)[O-])[NH3+]
7826#
7827loop_
7828_pdbx_chem_comp_identifier.comp_id
7829_pdbx_chem_comp_identifier.type
7830_pdbx_chem_comp_identifier.program
7831_pdbx_chem_comp_identifier.program_version
7832_pdbx_chem_comp_identifier.identifier
7833HIS_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate
7834HIS_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-(1H-imidazol-3-ium-4-yl)propanoate
7835#
7836
7837
7838data_FUL
7839#
7840_chem_comp.id FUL
7841_chem_comp.name BETA-L-FUCOSE
7842_chem_comp.type "L-saccharide, beta linking"
7843_chem_comp.pdbx_type ATOMS
7844_chem_comp.formula "C6 H12 O5"
7845_chem_comp.mon_nstd_parent_comp_id ?
7846_chem_comp.pdbx_synonyms 6-DEOXY-BETA-L-GALACTOSE
7847_chem_comp.pdbx_formal_charge 0
7848_chem_comp.pdbx_initial_date 2002-01-15
7849_chem_comp.pdbx_modified_date 2019-12-09
7850_chem_comp.pdbx_ambiguous_flag N
7851_chem_comp.pdbx_release_status REL
7852_chem_comp.pdbx_replaced_by ?
7853_chem_comp.pdbx_replaces AFL
7854_chem_comp.formula_weight 164.156
7855_chem_comp.one_letter_code ?
7856_chem_comp.three_letter_code FUL
7857_chem_comp.pdbx_model_coordinates_details ?
7858_chem_comp.pdbx_model_coordinates_missing_flag N
7859_chem_comp.pdbx_ideal_coordinates_details ?
7860_chem_comp.pdbx_ideal_coordinates_missing_flag N
7861_chem_comp.pdbx_model_coordinates_db_code 1OXC
7862_chem_comp.pdbx_subcomponent_list ?
7863_chem_comp.pdbx_processing_site RCSB
7864#
7865loop_
7866_chem_comp_atom.comp_id
7867_chem_comp_atom.atom_id
7868_chem_comp_atom.alt_atom_id
7869_chem_comp_atom.type_symbol
7870_chem_comp_atom.charge
7871_chem_comp_atom.pdbx_align
7872_chem_comp_atom.pdbx_aromatic_flag
7873_chem_comp_atom.pdbx_leaving_atom_flag
7874_chem_comp_atom.pdbx_stereo_config
7875_chem_comp_atom.model_Cartn_x
7876_chem_comp_atom.model_Cartn_y
7877_chem_comp_atom.model_Cartn_z
7878_chem_comp_atom.pdbx_model_Cartn_x_ideal
7879_chem_comp_atom.pdbx_model_Cartn_y_ideal
7880_chem_comp_atom.pdbx_model_Cartn_z_ideal
7881_chem_comp_atom.pdbx_component_atom_id
7882_chem_comp_atom.pdbx_component_comp_id
7883_chem_comp_atom.pdbx_ordinal
7884FUL C1 C1 C 0 1 N N S 10.060 38.389 10.083 -0.708 1.246 -0.219 C1 FUL 1
7885FUL C2 C2 C 0 1 N N S 10.843 38.646 8.777 -1.214 -0.142 0.179 C2 FUL 2
7886FUL O2 O2 O 0 1 N N N 10.218 37.944 7.718 -2.582 -0.282 -0.208 O2 FUL 3
7887FUL C3 C3 C 0 1 N N R 10.915 40.104 8.365 -0.367 -1.204 -0.531 C3 FUL 4
7888FUL O3 O3 O 0 1 N N N 11.842 40.214 7.290 -0.729 -2.503 -0.056 O3 FUL 5
7889FUL C4 C4 C 0 1 N N S 11.406 40.926 9.522 1.111 -0.935 -0.226 C4 FUL 6
7890FUL O4 O4 O 0 1 N N N 12.705 40.482 9.876 1.358 -1.146 1.166 O4 FUL 7
7891FUL C5 C5 C 0 1 N N S 10.454 40.742 10.700 1.441 0.513 -0.594 C5 FUL 8
7892FUL C6 C6 C 0 1 N N N 10.942 41.553 11.892 2.923 0.781 -0.327 C6 FUL 9
7893FUL O5 O5 O 0 1 N N N 10.411 39.359 11.110 0.649 1.402 0.190 O5 FUL 10
7894FUL O1 O1 O 0 1 N Y N 9.605 37.232 10.373 -1.513 2.243 0.415 O1 FUL 11
7895FUL H1 H1 H 0 1 N N N 9.004 38.587 9.848 -0.776 1.360 -1.301 H1 FUL 12
7896FUL H2 H2 H 0 1 N N N 11.870 38.305 8.975 -1.126 -0.267 1.258 H2 FUL 13
7897FUL HO2 HO2 H 0 1 N Y N 10.078 38.533 6.986 -3.076 0.408 0.255 HO2 FUL 14
7898FUL H3 H3 H 0 1 N N N 9.922 40.463 8.059 -0.535 -1.148 -1.606 H3 FUL 15
7899FUL HO3 HO3 H 0 1 N Y N 11.370 40.239 6.466 -1.667 -2.622 -0.258 HO3 FUL 16
7900FUL H4 H4 H 0 1 N N N 11.444 41.991 9.249 1.734 -1.611 -0.813 H4 FUL 17
7901FUL HO4 HO4 H 0 1 N Y N 13.231 40.383 9.091 2.297 -0.967 1.314 HO4 FUL 18
7902FUL H5 H5 H 0 1 N N N 9.456 41.075 10.378 1.229 0.675 -1.651 H5 FUL 19
7903FUL H61 1H6 H 0 1 N N N 10.209 42.339 12.125 3.137 0.619 0.730 H61 FUL 20
7904FUL H62 2H6 H 0 1 N N N 11.910 42.015 11.649 3.530 0.103 -0.928 H62 FUL 21
7905FUL H63 3H6 H 0 1 N N N 11.060 40.891 12.763 3.160 1.812 -0.591 H63 FUL 22
7906FUL HO1 HO1 H 0 1 N Y N 9.492 36.727 9.576 -1.166 3.101 0.135 HO1 FUL 23
7907#
7908loop_
7909_chem_comp_bond.comp_id
7910_chem_comp_bond.atom_id_1
7911_chem_comp_bond.atom_id_2
7912_chem_comp_bond.value_order
7913_chem_comp_bond.pdbx_aromatic_flag
7914_chem_comp_bond.pdbx_stereo_config
7915_chem_comp_bond.pdbx_ordinal
7916FUL C1 C2 SING N N 1
7917FUL C1 O5 SING N N 2
7918FUL C1 O1 SING N N 3
7919FUL C1 H1 SING N N 4
7920FUL C2 O2 SING N N 5
7921FUL C2 C3 SING N N 6
7922FUL C2 H2 SING N N 7
7923FUL O2 HO2 SING N N 8
7924FUL C3 O3 SING N N 9
7925FUL C3 C4 SING N N 10
7926FUL C3 H3 SING N N 11
7927FUL O3 HO3 SING N N 12
7928FUL C4 O4 SING N N 13
7929FUL C4 C5 SING N N 14
7930FUL C4 H4 SING N N 15
7931FUL O4 HO4 SING N N 16
7932FUL C5 C6 SING N N 17
7933FUL C5 O5 SING N N 18
7934FUL C5 H5 SING N N 19
7935FUL C6 H61 SING N N 20
7936FUL C6 H62 SING N N 21
7937FUL C6 H63 SING N N 22
7938FUL O1 HO1 SING N N 23
7939#
7940loop_
7941_pdbx_chem_comp_descriptor.comp_id
7942_pdbx_chem_comp_descriptor.type
7943_pdbx_chem_comp_descriptor.program
7944_pdbx_chem_comp_descriptor.program_version
7945_pdbx_chem_comp_descriptor.descriptor
7946FUL SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C"
7947FUL SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O"
7948FUL SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
7949FUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O"
7950FUL SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)O"
7951FUL InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1"
7952FUL InChIKey InChI 1.03 SHZGCJCMOBCMKK-KGJVWPDLSA-N
7953#
7954loop_
7955_pdbx_chem_comp_identifier.comp_id
7956_pdbx_chem_comp_identifier.type
7957_pdbx_chem_comp_identifier.program
7958_pdbx_chem_comp_identifier.program_version
7959_pdbx_chem_comp_identifier.identifier
7960FUL "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-beta-L-galactopyranose
7961FUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol"
7962FUL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFucpb
7963FUL "COMMON NAME" GMML 1.0 b-L-fucopyranose
7964FUL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Fucp
7965FUL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fuc
7966#
7967loop_
7968_pdbx_chem_comp_feature.comp_id
7969_pdbx_chem_comp_feature.source
7970_pdbx_chem_comp_feature.type
7971_pdbx_chem_comp_feature.value
7972FUL PDB "CARBOHYDRATE ISOMER" L
7973FUL PDB "CARBOHYDRATE RING" pyranose
7974FUL PDB "CARBOHYDRATE ANOMER" beta
7975#
7976loop_
7977_pdbx_chem_comp_audit.comp_id
7978_pdbx_chem_comp_audit.action_type
7979_pdbx_chem_comp_audit.date
7980_pdbx_chem_comp_audit.processing_site
7981FUL "Create component" 2002-01-15 RCSB
7982FUL "Modify descriptor" 2011-06-04 RCSB
7983FUL "Other modification" 2019-08-12 RCSB
7984FUL "Other modification" 2019-12-19 RCSB
7985#
7986
7987
7988data_MET_LSN3
7989#
7990_chem_comp.id MET_LSN3
7991_chem_comp.name "L-METHIONINE N-TERMINAL PROTONATED FRAGMENT"
7992_chem_comp.type "L-PEPTIDE LINKING"
7993_chem_comp.pdbx_type ATOMP
7994_chem_comp.formula "C5 H11 N O S"
7995_chem_comp.mon_nstd_parent_comp_id MET
7996_chem_comp.pdbx_synonyms ?
7997_chem_comp.pdbx_formal_charge 0
7998_chem_comp.pdbx_initial_date 2006-12-20
7999_chem_comp.pdbx_modified_date 2008-04-15
8000_chem_comp.pdbx_ambiguous_flag N
8001_chem_comp.pdbx_release_status REL
8002_chem_comp.pdbx_replaced_by ?
8003_chem_comp.pdbx_replaces ?
8004_chem_comp.formula_weight 133.212
8005_chem_comp.one_letter_code M
8006_chem_comp.three_letter_code MET
8007_chem_comp.pdbx_model_coordinates_details ?
8008_chem_comp.pdbx_model_coordinates_missing_flag N
8009_chem_comp.pdbx_ideal_coordinates_details Corina
8010_chem_comp.pdbx_ideal_coordinates_missing_flag N
8011_chem_comp.pdbx_model_coordinates_db_code ?
8012_chem_comp.pdbx_processing_site ?
8013#
8014loop_
8015_chem_comp_atom.comp_id
8016_chem_comp_atom.atom_id
8017_chem_comp_atom.alt_atom_id
8018_chem_comp_atom.type_symbol
8019_chem_comp_atom.charge
8020_chem_comp_atom.pdbx_align
8021_chem_comp_atom.pdbx_aromatic_flag
8022_chem_comp_atom.pdbx_leaving_atom_flag
8023_chem_comp_atom.pdbx_stereo_config
8024_chem_comp_atom.model_Cartn_x
8025_chem_comp_atom.model_Cartn_y
8026_chem_comp_atom.model_Cartn_z
8027_chem_comp_atom.pdbx_model_Cartn_x_ideal
8028_chem_comp_atom.pdbx_model_Cartn_y_ideal
8029_chem_comp_atom.pdbx_model_Cartn_z_ideal
8030_chem_comp_atom.pdbx_ordinal
8031MET_LSN3 N N N 1 1 N N N 16.161 15.756 51.903 -1.706 1.426 0.402 1
8032MET_LSN3 CA CA C 0 1 N N S 15.084 16.739 51.596 -1.572 0.135 -0.287 2
8033MET_LSN3 C C C -1 1 N N N 13.846 15.930 51.367 -2.754 -0.738 0.050 3
8034MET_LSN3 O O O 0 1 N N N 12.795 16.510 51.424 -3.872 -0.375 -0.226 4
8035MET_LSN3 CB CB C 0 1 N N N 15.401 17.530 50.317 -0.284 -0.554 0.166 5
8036MET_LSN3 CG CG C 0 1 N N N 16.183 18.846 50.502 0.922 0.272 -0.285 6
8037MET_LSN3 SD SD S 0 1 N N N 17.852 18.653 51.063 2.450 -0.545 0.251 7
8038MET_LSN3 CE CE C 0 1 N N N 18.614 17.814 49.556 3.745 0.566 -0.366 8
8039MET_LSN3 HA HA H 0 1 N N N 14.977 17.462 52.418 -1.537 0.300 -1.363 9
8040MET_LSN3 HB2 1HB H 0 1 N N N 16.009 16.878 49.672 -0.279 -0.639 1.253 10
8041MET_LSN3 HB3 2HB H 0 1 N N N 14.426 17.820 49.898 -0.229 -1.549 -0.276 11
8042MET_LSN3 HG2 1HG H 0 1 N N N 16.215 19.355 49.527 0.918 0.357 -1.372 12
8043MET_LSN3 HG3 2HG H 0 1 N N N 15.656 19.413 51.284 0.867 1.267 0.157 13
8044MET_LSN3 HE1 1HE H 0 1 N N N 18.762 18.557 48.758 4.724 0.168 -0.097 14
8045MET_LSN3 HE2 2HE H 0 1 N N N 19.584 17.374 49.832 3.670 0.643 -1.451 15
8046MET_LSN3 HE3 3HE H 0 1 N N N 17.940 17.021 49.198 3.620 1.553 0.078 16
8047MET_LSN3 H1 H1 H 0 1 N N N 16.661 15.536 51.065 -0.915 2.010 0.177 17
8048MET_LSN3 H2 H2 H 0 1 N N N 16.791 16.150 52.573 -2.556 1.880 0.104 18
8049MET_LSN3 H3 H3 H 0 1 N N N 15.754 14.923 52.277 -1.738 1.273 1.399 19
8050#
8051loop_
8052_chem_comp_bond.comp_id
8053_chem_comp_bond.atom_id_1
8054_chem_comp_bond.atom_id_2
8055_chem_comp_bond.value_order
8056_chem_comp_bond.pdbx_aromatic_flag
8057_chem_comp_bond.pdbx_stereo_config
8058_chem_comp_bond.pdbx_ordinal
8059MET_LSN3 N CA SING N N 1
8060MET_LSN3 CA C SING N N 2
8061MET_LSN3 CA CB SING N N 3
8062MET_LSN3 CA HA SING N N 4
8063MET_LSN3 C O DOUB N N 5
8064MET_LSN3 CB CG SING N N 6
8065MET_LSN3 CB HB2 SING N N 7
8066MET_LSN3 CB HB3 SING N N 8
8067MET_LSN3 CG SD SING N N 9
8068MET_LSN3 CG HG2 SING N N 10
8069MET_LSN3 CG HG3 SING N N 11
8070MET_LSN3 SD CE SING N N 12
8071MET_LSN3 CE HE1 SING N N 13
8072MET_LSN3 CE HE2 SING N N 14
8073MET_LSN3 CE HE3 SING N N 15
8074MET_LSN3 H1 N SING N N 16
8075MET_LSN3 H2 N SING N N 17
8076MET_LSN3 H3 N SING N N 18
8077#
8078loop_
8079_pdbx_chem_comp_descriptor.comp_id
8080_pdbx_chem_comp_descriptor.type
8081_pdbx_chem_comp_descriptor.program
8082_pdbx_chem_comp_descriptor.program_version
8083_pdbx_chem_comp_descriptor.descriptor
8084MET_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CCSC
8085MET_LSN3 InChI InChI 1.01 InChI=1/C5H10NOS/c1-8-3-2-5(6)4-7/h5H,2-3,6H2,1H3/q-1/p+1/t5-/m0/s1
8086MET_LSN3 SMILES_CANONICAL CACTVS 3.341 CSCC[C@H]([NH3+])[C-]=O
8087MET_LSN3 SMILES CACTVS 3.341 CSCC[CH]([NH3+])[C-]=O
8088MET_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCC[C@@H]([C-]=O)[NH3+]
8089MET_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 CSCCC([C-]=O)[NH3+]
8090#
8091loop_
8092_pdbx_chem_comp_identifier.comp_id
8093_pdbx_chem_comp_identifier.type
8094_pdbx_chem_comp_identifier.program
8095_pdbx_chem_comp_identifier.program_version
8096_pdbx_chem_comp_identifier.identifier
8097MET_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-4-(methylsulfanyl)-1-oxobutan-1-ide
8098MET_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-methylsulfanyl-1-oxo-butan-2-yl]azanium
8099#
8100
8101
8102data_PRO_LSN3
8103#
8104_chem_comp.id PRO_LSN3
8105_chem_comp.name "L-PROLINE N-TERMINAL PROTONATED FRAGMENT"
8106_chem_comp.type "L-PEPTIDE LINKING"
8107_chem_comp.pdbx_type ATOMP
8108_chem_comp.formula "C5 H9 N O"
8109_chem_comp.mon_nstd_parent_comp_id PRO
8110_chem_comp.pdbx_synonyms ?
8111_chem_comp.pdbx_formal_charge 0
8112_chem_comp.pdbx_initial_date 2006-11-20
8113_chem_comp.pdbx_modified_date 2008-04-15
8114_chem_comp.pdbx_ambiguous_flag N
8115_chem_comp.pdbx_release_status REL
8116_chem_comp.pdbx_replaced_by ?
8117_chem_comp.pdbx_replaces ?
8118_chem_comp.formula_weight 99.131
8119_chem_comp.one_letter_code P
8120_chem_comp.three_letter_code PRO
8121_chem_comp.pdbx_model_coordinates_details ?
8122_chem_comp.pdbx_model_coordinates_missing_flag N
8123_chem_comp.pdbx_ideal_coordinates_details Corina
8124_chem_comp.pdbx_ideal_coordinates_missing_flag N
8125_chem_comp.pdbx_model_coordinates_db_code ?
8126_chem_comp.pdbx_processing_site ?
8127#
8128loop_
8129_chem_comp_atom.comp_id
8130_chem_comp_atom.atom_id
8131_chem_comp_atom.alt_atom_id
8132_chem_comp_atom.type_symbol
8133_chem_comp_atom.charge
8134_chem_comp_atom.pdbx_align
8135_chem_comp_atom.pdbx_aromatic_flag
8136_chem_comp_atom.pdbx_leaving_atom_flag
8137_chem_comp_atom.pdbx_stereo_config
8138_chem_comp_atom.model_Cartn_x
8139_chem_comp_atom.model_Cartn_y
8140_chem_comp_atom.model_Cartn_z
8141_chem_comp_atom.pdbx_model_Cartn_x_ideal
8142_chem_comp_atom.pdbx_model_Cartn_y_ideal
8143_chem_comp_atom.pdbx_model_Cartn_z_ideal
8144_chem_comp_atom.pdbx_ordinal
8145PRO_LSN3 N N N 1 1 N N N 39.165 37.768 82.966 0.668 1.171 0.150 1
8146PRO_LSN3 CA CA C 0 1 N N S 38.579 38.700 82.008 -0.339 0.216 -0.381 2
8147PRO_LSN3 C C C -1 1 N N N 37.217 39.126 82.515 -1.678 0.449 0.271 3
8148PRO_LSN3 O O O 0 1 N N N 36.256 38.332 82.370 -2.625 -0.235 -0.035 4
8149PRO_LSN3 CB CB C 0 1 N N N 38.491 37.874 80.720 0.209 -1.176 -0.004 5
8150PRO_LSN3 CG CG C 0 1 N N N 38.311 36.445 81.200 1.730 -0.978 0.161 6
8151PRO_LSN3 CD CD C 0 1 N N N 38.958 36.358 82.579 1.973 0.519 -0.130 7
8152PRO_LSN3 H2 HT3 H 0 1 N Y N 40.148 37.942 83.017 0.605 2.055 -0.332 8
8153PRO_LSN3 HA HA H 0 1 N N N 39.152 39.626 81.852 -0.422 0.314 -1.463 9
8154PRO_LSN3 HB2 1HB H 0 1 N N N 37.642 38.195 80.099 -0.232 -1.516 0.933 10
8155PRO_LSN3 HB3 2HB H 0 1 N N N 39.383 37.992 80.087 0.005 -1.892 -0.800 11
8156PRO_LSN3 HG2 1HG H 0 1 N N N 37.242 36.194 81.262 2.035 -1.220 1.179 12
8157PRO_LSN3 HG3 2HG H 0 1 N N N 38.776 35.734 80.502 2.272 -1.596 -0.554 13
8158PRO_LSN3 HD2 1HD H 0 1 N N N 39.911 35.810 82.540 2.253 0.662 -1.174 14
8159PRO_LSN3 HD3 2HD H 0 1 N N N 38.336 35.810 83.302 2.745 0.914 0.530 15
8160PRO_LSN3 H3 H3 H 0 1 N N N 38.716 37.913 83.848 0.544 1.299 1.143 16
8161#
8162loop_
8163_chem_comp_bond.comp_id
8164_chem_comp_bond.atom_id_1
8165_chem_comp_bond.atom_id_2
8166_chem_comp_bond.value_order
8167_chem_comp_bond.pdbx_aromatic_flag
8168_chem_comp_bond.pdbx_stereo_config
8169_chem_comp_bond.pdbx_ordinal
8170PRO_LSN3 N CA SING N N 1
8171PRO_LSN3 N CD SING N N 2
8172PRO_LSN3 N H2 SING N N 3
8173PRO_LSN3 CA C SING N N 4
8174PRO_LSN3 CA CB SING N N 5
8175PRO_LSN3 CA HA SING N N 6
8176PRO_LSN3 C O DOUB N N 7
8177PRO_LSN3 CB CG SING N N 8
8178PRO_LSN3 CB HB2 SING N N 9
8179PRO_LSN3 CB HB3 SING N N 10
8180PRO_LSN3 CG CD SING N N 11
8181PRO_LSN3 CG HG2 SING N N 12
8182PRO_LSN3 CG HG3 SING N N 13
8183PRO_LSN3 CD HD2 SING N N 14
8184PRO_LSN3 CD HD3 SING N N 15
8185PRO_LSN3 H3 N SING N N 16
8186#
8187loop_
8188_pdbx_chem_comp_descriptor.comp_id
8189_pdbx_chem_comp_descriptor.type
8190_pdbx_chem_comp_descriptor.program
8191_pdbx_chem_comp_descriptor.program_version
8192_pdbx_chem_comp_descriptor.descriptor
8193PRO_LSN3 SMILES ACDLabs 10.04 O=[C-]C1[NH2+]CCC1
8194PRO_LSN3 InChI InChI 1.01 InChI=1/C5H8NO/c7-4-5-2-1-3-6-5/h5-6H,1-3H2/q-1/p+1/t5-/m0/s1
8195PRO_LSN3 SMILES_CANONICAL CACTVS 3.341 O=[C-][C@@H]1CCC[NH2+]1
8196PRO_LSN3 SMILES CACTVS 3.341 O=[C-][CH]1CCC[NH2+]1
8197PRO_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H]([NH2+]C1)[C-]=O
8198PRO_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C1CC([NH2+]C1)[C-]=O
8199#
8200loop_
8201_pdbx_chem_comp_identifier.comp_id
8202_pdbx_chem_comp_identifier.type
8203_pdbx_chem_comp_identifier.program
8204_pdbx_chem_comp_identifier.program_version
8205_pdbx_chem_comp_identifier.identifier
8206PRO_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 oxo[(2S)-pyrrolidinium-2-yl]methanide
8207PRO_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-pyrrolidin-1-ium-2-yl]methanone
8208#
8209
8210
8211data_2MR
8212#
8213_chem_comp.id 2MR
8214_chem_comp.name "N3, N4-DIMETHYLARGININE"
8215_chem_comp.type "L-PEPTIDE LINKING"
8216_chem_comp.pdbx_type ATOMP
8217_chem_comp.formula "C8 H18 N4 O2"
8218_chem_comp.mon_nstd_parent_comp_id ARG
8219_chem_comp.pdbx_synonyms ?
8220_chem_comp.pdbx_formal_charge 0
8221_chem_comp.pdbx_initial_date 2000-11-03
8222_chem_comp.pdbx_modified_date 2011-06-04
8223_chem_comp.pdbx_ambiguous_flag N
8224_chem_comp.pdbx_release_status REL
8225_chem_comp.pdbx_replaced_by ?
8226_chem_comp.pdbx_replaces ?
8227_chem_comp.formula_weight 202.254
8228_chem_comp.one_letter_code R
8229_chem_comp.three_letter_code 2MR
8230_chem_comp.pdbx_model_coordinates_details ?
8231_chem_comp.pdbx_model_coordinates_missing_flag N
8232_chem_comp.pdbx_ideal_coordinates_details ?
8233_chem_comp.pdbx_ideal_coordinates_missing_flag N
8234_chem_comp.pdbx_model_coordinates_db_code 1G42
8235_chem_comp.pdbx_subcomponent_list ?
8236_chem_comp.pdbx_processing_site RCSB
8237#
8238loop_
8239_chem_comp_atom.comp_id
8240_chem_comp_atom.atom_id
8241_chem_comp_atom.alt_atom_id
8242_chem_comp_atom.type_symbol
8243_chem_comp_atom.charge
8244_chem_comp_atom.pdbx_align
8245_chem_comp_atom.pdbx_aromatic_flag
8246_chem_comp_atom.pdbx_leaving_atom_flag
8247_chem_comp_atom.pdbx_stereo_config
8248_chem_comp_atom.model_Cartn_x
8249_chem_comp_atom.model_Cartn_y
8250_chem_comp_atom.model_Cartn_z
8251_chem_comp_atom.pdbx_model_Cartn_x_ideal
8252_chem_comp_atom.pdbx_model_Cartn_y_ideal
8253_chem_comp_atom.pdbx_model_Cartn_z_ideal
8254_chem_comp_atom.pdbx_component_atom_id
8255_chem_comp_atom.pdbx_component_comp_id
8256_chem_comp_atom.pdbx_ordinal
82572MR N N N 0 1 N N N 30.562 13.507 11.581 1.598 0.792 -2.992 N 2MR 1
82582MR CA CA C 0 1 N N S 31.865 13.171 11.001 0.547 -0.233 -2.958 CA 2MR 2
82592MR CB CB C 0 1 N N N 32.687 14.434 10.717 -0.322 -0.030 -1.716 CB 2MR 3
82602MR CG CG C 0 1 N N N 32.112 15.283 9.600 0.545 -0.146 -0.461 CG 2MR 4
82612MR CD CD C 0 1 N N N 33.084 16.340 9.098 -0.324 0.056 0.780 CD 2MR 5
82622MR NE NE N 0 1 N N N 32.449 17.143 8.054 0.506 -0.055 1.982 NE 2MR 6
82632MR CZ CZ C 0 1 N N N 31.854 18.334 8.202 -0.076 -0.010 3.227 CZ 2MR 7
82642MR NH1 NH1 N 0 1 N N N 31.297 18.899 7.136 0.647 -0.210 4.292 NH1 2MR 8
82652MR CQ1 CQ1 C 0 1 N N N 31.328 18.242 5.837 2.099 -0.369 4.172 CQ1 2MR 9
82662MR NH2 NH2 N 0 1 N N N 31.833 19.019 9.348 -1.421 0.245 3.348 NH2 2MR 10
82672MR CQ2 CQ2 C 0 1 N N N 32.460 18.572 10.591 -2.041 0.293 4.674 CQ2 2MR 11
82682MR C C C 0 1 N N N 32.652 12.234 11.922 -0.307 -0.118 -4.194 C 2MR 12
82692MR O O O 0 1 N N N 33.401 11.372 11.452 -0.460 0.955 -4.725 O 2MR 13
82702MR OXT OXT O 0 1 N Y N 32.481 12.395 13.231 -0.897 -1.210 -4.705 OXT 2MR 14
82712MR H H H 0 1 N N N 30.015 12.666 11.769 1.131 1.685 -3.024 H 2MR 15
82722MR H2 HN2 H 0 1 N Y N 30.048 14.164 10.994 2.077 0.746 -2.105 H2 2MR 16
82732MR HA HA H 0 1 N N N 31.674 12.646 10.035 1.005 -1.221 -2.923 HA 2MR 17
82742MR HB2 1HB H 0 1 N N N 32.820 15.037 11.645 -1.102 -0.791 -1.690 HB2 2MR 18
82752MR HB3 2HB H 0 1 N N N 33.752 14.176 10.511 -0.780 0.958 -1.750 HB3 2MR 19
82762MR HG2 1HG H 0 1 N N N 31.749 14.644 8.760 1.325 0.614 -0.487 HG2 2MR 20
82772MR HG3 2HG H 0 1 N N N 31.145 15.745 9.908 1.003 -1.135 -0.426 HG3 2MR 21
82782MR HD2 1HD H 0 1 N N N 33.482 16.970 9.927 -1.104 -0.704 0.806 HD2 2MR 22
82792MR HD3 2HD H 0 1 N N N 34.047 15.894 8.756 -0.782 1.044 0.746 HD3 2MR 23
82802MR HE HE H 0 1 N N N 31.758 16.535 7.612 1.466 -0.160 1.899 HE 2MR 24
82812MR HQ11 1HQ1 H 0 0 N N N 30.860 18.716 4.942 2.540 -0.439 5.167 HQ11 2MR 25
82822MR HQ12 2HQ1 H 0 0 N N N 32.390 18.011 5.591 2.320 -1.278 3.612 HQ12 2MR 26
82832MR HQ13 3HQ1 H 0 0 N N N 30.894 17.221 5.954 2.517 0.490 3.649 HQ13 2MR 27
82842MR HH2 1HH2 H 0 1 N N N 30.854 19.209 9.561 -1.959 0.394 2.555 HH2 2MR 28
82852MR HQ21 1HQ2 H 0 0 N N N 32.442 19.144 11.547 -3.105 0.506 4.570 HQ21 2MR 29
82862MR HQ22 2HQ2 H 0 0 N N N 32.054 17.557 10.812 -1.910 -0.667 5.171 HQ22 2MR 30
82872MR HQ23 3HQ2 H 0 0 N N N 33.530 18.363 10.357 -1.570 1.076 5.268 HQ23 2MR 31
82882MR HXT HXT H 0 1 N Y N 32.969 11.813 13.802 -1.446 -1.136 -5.498 HXT 2MR 32
8289#
8290loop_
8291_chem_comp_bond.comp_id
8292_chem_comp_bond.atom_id_1
8293_chem_comp_bond.atom_id_2
8294_chem_comp_bond.value_order
8295_chem_comp_bond.pdbx_aromatic_flag
8296_chem_comp_bond.pdbx_stereo_config
8297_chem_comp_bond.pdbx_ordinal
82982MR N CA SING N N 1
82992MR N H SING N N 2
83002MR N H2 SING N N 3
83012MR CA CB SING N N 4
83022MR CA C SING N N 5
83032MR CA HA SING N N 6
83042MR CB CG SING N N 7
83052MR CB HB2 SING N N 8
83062MR CB HB3 SING N N 9
83072MR CG CD SING N N 10
83082MR CG HG2 SING N N 11
83092MR CG HG3 SING N N 12
83102MR CD NE SING N N 13
83112MR CD HD2 SING N N 14
83122MR CD HD3 SING N N 15
83132MR NE CZ SING N N 16
83142MR NE HE SING N N 17
83152MR CZ NH1 DOUB N N 18
83162MR CZ NH2 SING N N 19
83172MR NH1 CQ1 SING N N 20
83182MR CQ1 HQ11 SING N N 21
83192MR CQ1 HQ12 SING N N 22
83202MR CQ1 HQ13 SING N N 23
83212MR NH2 CQ2 SING N N 24
83222MR NH2 HH2 SING N N 25
83232MR CQ2 HQ21 SING N N 26
83242MR CQ2 HQ22 SING N N 27
83252MR CQ2 HQ23 SING N N 28
83262MR C O DOUB N N 29
83272MR C OXT SING N N 30
83282MR OXT HXT SING N N 31
8329#
8330loop_
8331_pdbx_chem_comp_descriptor.comp_id
8332_pdbx_chem_comp_descriptor.type
8333_pdbx_chem_comp_descriptor.program
8334_pdbx_chem_comp_descriptor.program_version
8335_pdbx_chem_comp_descriptor.descriptor
83362MR SMILES ACDLabs 10.04 "O=C(O)C(N)CCCN\C(=N/C)NC"
83372MR SMILES_CANONICAL CACTVS 3.341 "CNC(NCCC[C@H](N)C(O)=O)=NC"
83382MR SMILES CACTVS 3.341 "CNC(NCCC[CH](N)C(O)=O)=NC"
83392MR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN/C(=N/C)/NCCC[C@@H](C(=O)O)N"
83402MR SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=NC)NCCCC(C(=O)O)N"
83412MR InChI InChI 1.03 "InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1"
83422MR InChIKey InChI 1.03 HVPFXCBJHIIJGS-LURJTMIESA-N
8343#
8344loop_
8345_pdbx_chem_comp_identifier.comp_id
8346_pdbx_chem_comp_identifier.type
8347_pdbx_chem_comp_identifier.program
8348_pdbx_chem_comp_identifier.program_version
8349_pdbx_chem_comp_identifier.identifier
83502MR "SYSTEMATIC NAME" ACDLabs 10.04 "N~5~-(N,N'-dimethylcarbamimidoyl)-L-ornithine"
83512MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0
8352;(2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
8353;
8354#
8355loop_
8356_pdbx_chem_comp_audit.comp_id
8357_pdbx_chem_comp_audit.action_type
8358_pdbx_chem_comp_audit.date
8359_pdbx_chem_comp_audit.processing_site
83602MR "Create component" 2000-11-03 RCSB
83612MR "Modify descriptor" 2011-06-04 RCSB
8362#
8363
8364
8365data_TYR_LL
8366#
8367_chem_comp.id TYR_LL
8368_chem_comp.name "L-TYROSINE - LINKING EMBEDDED FRAGMENT"
8369_chem_comp.type "L-PEPTIDE LINKING"
8370_chem_comp.pdbx_type ATOMP
8371_chem_comp.formula "C9 H9 N O2"
8372_chem_comp.mon_nstd_parent_comp_id TYR
8373_chem_comp.pdbx_synonyms ?
8374_chem_comp.pdbx_formal_charge -2
8375_chem_comp.pdbx_initial_date 2006-12-20
8376_chem_comp.pdbx_modified_date 2008-04-15
8377_chem_comp.pdbx_ambiguous_flag N
8378_chem_comp.pdbx_release_status REL
8379_chem_comp.pdbx_replaced_by ?
8380_chem_comp.pdbx_replaces ?
8381_chem_comp.formula_weight 163.173
8382_chem_comp.one_letter_code Y
8383_chem_comp.three_letter_code TYR
8384_chem_comp.pdbx_model_coordinates_details ?
8385_chem_comp.pdbx_model_coordinates_missing_flag N
8386_chem_comp.pdbx_ideal_coordinates_details Corina
8387_chem_comp.pdbx_ideal_coordinates_missing_flag N
8388_chem_comp.pdbx_model_coordinates_db_code ?
8389_chem_comp.pdbx_processing_site ?
8390#
8391loop_
8392_chem_comp_atom.comp_id
8393_chem_comp_atom.atom_id
8394_chem_comp_atom.alt_atom_id
8395_chem_comp_atom.type_symbol
8396_chem_comp_atom.charge
8397_chem_comp_atom.pdbx_align
8398_chem_comp_atom.pdbx_aromatic_flag
8399_chem_comp_atom.pdbx_leaving_atom_flag
8400_chem_comp_atom.pdbx_stereo_config
8401_chem_comp_atom.model_Cartn_x
8402_chem_comp_atom.model_Cartn_y
8403_chem_comp_atom.model_Cartn_z
8404_chem_comp_atom.pdbx_model_Cartn_x_ideal
8405_chem_comp_atom.pdbx_model_Cartn_y_ideal
8406_chem_comp_atom.pdbx_model_Cartn_z_ideal
8407_chem_comp_atom.pdbx_ordinal
8408TYR_LL N N N -1 1 N N N 5.005 5.256 15.563 1.981 1.301 0.630 1
8409TYR_LL CA CA C 0 1 N N S 5.326 6.328 16.507 2.131 -0.094 0.196 2
8410TYR_LL C C C -1 1 N N N 4.742 7.680 16.116 3.562 -0.346 -0.202 3
8411TYR_LL O O O 0 1 N N N 4.185 8.411 16.947 4.448 -0.195 0.604 4
8412TYR_LL CB CB C 0 1 N N N 6.836 6.389 16.756 1.215 -0.357 -1.001 5
8413TYR_LL CG CG C 0 1 Y N N 7.377 5.438 17.795 -0.224 -0.225 -0.572 6
8414TYR_LL CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 -0.857 1.002 -0.650 7
8415TYR_LL CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 -0.909 -1.331 -0.105 8
8416TYR_LL CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 -2.176 1.126 -0.257 9
8417TYR_LL CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 -2.228 -1.212 0.289 10
8418TYR_LL CZ CZ C 0 1 Y N N 8.439 3.756 19.805 -2.864 0.018 0.217 11
8419TYR_LL OH OH O 0 1 N N N 8.954 2.936 20.781 -4.161 0.138 0.604 12
8420TYR_LL H H H 0 1 N N N 4.932 5.635 14.640 2.228 1.939 -0.113 13
8421TYR_LL HA HA H 0 1 N N N 4.833 6.077 17.458 1.858 -0.760 1.015 14
8422TYR_LL HB2 1HB H 0 1 N N N 7.334 6.152 15.804 1.427 0.367 -1.787 15
8423TYR_LL HB3 2HB H 0 1 N N N 7.035 7.399 17.143 1.390 -1.365 -1.378 16
8424TYR_LL HD1 HD1 H 0 1 N N N 5.981 6.002 19.304 -0.321 1.863 -1.019 17
8425TYR_LL HD2 HD2 H 0 1 N N N 8.950 4.627 16.586 -0.414 -2.289 -0.049 18
8426TYR_LL HE1 HE1 H 0 1 N N N 6.817 4.486 21.021 -2.670 2.084 -0.319 19
8427TYR_LL HE2 HE2 H 0 1 N N N 9.912 3.229 18.345 -2.763 -2.077 0.653 20
8428TYR_LL HH HH H 0 1 N N N 9.073 2.061 20.430 -4.800 -0.016 -0.105 21
8429#
8430loop_
8431_chem_comp_bond.comp_id
8432_chem_comp_bond.atom_id_1
8433_chem_comp_bond.atom_id_2
8434_chem_comp_bond.value_order
8435_chem_comp_bond.pdbx_aromatic_flag
8436_chem_comp_bond.pdbx_stereo_config
8437_chem_comp_bond.pdbx_ordinal
8438TYR_LL N CA SING N N 1
8439TYR_LL N H SING N N 2
8440TYR_LL CA C SING N N 3
8441TYR_LL CA CB SING N N 4
8442TYR_LL CA HA SING N N 5
8443TYR_LL C O DOUB N N 6
8444TYR_LL CB CG SING N N 7
8445TYR_LL CB HB2 SING N N 8
8446TYR_LL CB HB3 SING N N 9
8447TYR_LL CG CD1 DOUB Y N 10
8448TYR_LL CG CD2 SING Y N 11
8449TYR_LL CD1 CE1 SING Y N 12
8450TYR_LL CD1 HD1 SING N N 13
8451TYR_LL CD2 CE2 DOUB Y N 14
8452TYR_LL CD2 HD2 SING N N 15
8453TYR_LL CE1 CZ DOUB Y N 16
8454TYR_LL CE1 HE1 SING N N 17
8455TYR_LL CE2 CZ SING Y N 18
8456TYR_LL CE2 HE2 SING N N 19
8457TYR_LL CZ OH SING N N 20
8458TYR_LL OH HH SING N N 21
8459#
8460loop_
8461_pdbx_chem_comp_descriptor.comp_id
8462_pdbx_chem_comp_descriptor.type
8463_pdbx_chem_comp_descriptor.program
8464_pdbx_chem_comp_descriptor.program_version
8465_pdbx_chem_comp_descriptor.descriptor
8466TYR_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])Cc1ccc(O)cc1
8467TYR_LL InChI InChI 1.01 InChI=1/C9H9NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,10,12H,5H2/q-2/t8-/m0/s1
8468TYR_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1ccc(O)cc1)[C-]=O
8469TYR_LL SMILES CACTVS 3.341 [NH-][CH](Cc1ccc(O)cc1)[C-]=O
8470TYR_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H]([C-]=O)[NH-])O
8471TYR_LL SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC([C-]=O)[NH-])O
8472#
8473loop_
8474_pdbx_chem_comp_identifier.comp_id
8475_pdbx_chem_comp_identifier.type
8476_pdbx_chem_comp_identifier.program
8477_pdbx_chem_comp_identifier.program_version
8478_pdbx_chem_comp_identifier.identifier
8479TYR_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(4-hydroxybenzyl)-2-oxoethan-2-idyl]azanide
8480TYR_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(4-hydroxyphenyl)-3-oxo-propan-2-yl]azanide
8481#
8482
8483
8484data_CU
8485#
8486_chem_comp.id CU
8487_chem_comp.name "COPPER (II) ION"
8488_chem_comp.type NON-POLYMER
8489_chem_comp.pdbx_type HETAI
8490_chem_comp.formula Cu
8491_chem_comp.mon_nstd_parent_comp_id ?
8492_chem_comp.pdbx_synonyms ?
8493_chem_comp.pdbx_formal_charge 2
8494_chem_comp.pdbx_initial_date 1999-07-08
8495_chem_comp.pdbx_modified_date 2011-06-04
8496_chem_comp.pdbx_ambiguous_flag N
8497_chem_comp.pdbx_release_status REL
8498_chem_comp.pdbx_replaced_by ?
8499_chem_comp.pdbx_replaces ?
8500_chem_comp.formula_weight 63.546
8501_chem_comp.one_letter_code ?
8502_chem_comp.three_letter_code CU
8503_chem_comp.pdbx_model_coordinates_details ?
8504_chem_comp.pdbx_model_coordinates_missing_flag N
8505_chem_comp.pdbx_ideal_coordinates_details ?
8506_chem_comp.pdbx_ideal_coordinates_missing_flag N
8507_chem_comp.pdbx_model_coordinates_db_code ?
8508_chem_comp.pdbx_subcomponent_list ?
8509_chem_comp.pdbx_processing_site RCSB
8510#
8511_chem_comp_atom.comp_id CU
8512_chem_comp_atom.atom_id CU
8513_chem_comp_atom.alt_atom_id CU
8514_chem_comp_atom.type_symbol CU
8515_chem_comp_atom.charge 2
8516_chem_comp_atom.pdbx_align 0
8517_chem_comp_atom.pdbx_aromatic_flag N
8518_chem_comp_atom.pdbx_leaving_atom_flag N
8519_chem_comp_atom.pdbx_stereo_config N
8520_chem_comp_atom.model_Cartn_x 0.000
8521_chem_comp_atom.model_Cartn_y 0.000
8522_chem_comp_atom.model_Cartn_z 0.000
8523_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
8524_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
8525_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
8526_chem_comp_atom.pdbx_component_atom_id CU
8527_chem_comp_atom.pdbx_component_comp_id CU
8528_chem_comp_atom.pdbx_ordinal 1
8529#
8530loop_
8531_pdbx_chem_comp_descriptor.comp_id
8532_pdbx_chem_comp_descriptor.type
8533_pdbx_chem_comp_descriptor.program
8534_pdbx_chem_comp_descriptor.program_version
8535_pdbx_chem_comp_descriptor.descriptor
8536CU SMILES ACDLabs 10.04 "[Cu+2]"
8537CU SMILES_CANONICAL CACTVS 3.341 "[Cu++]"
8538CU SMILES CACTVS 3.341 "[Cu++]"
8539CU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cu+2]"
8540CU SMILES "OpenEye OEToolkits" 1.5.0 "[Cu+2]"
8541CU InChI InChI 1.03 InChI=1S/Cu/q+2
8542CU InChIKey InChI 1.03 JPVYNHNXODAKFH-UHFFFAOYSA-N
8543#
8544loop_
8545_pdbx_chem_comp_identifier.comp_id
8546_pdbx_chem_comp_identifier.type
8547_pdbx_chem_comp_identifier.program
8548_pdbx_chem_comp_identifier.program_version
8549_pdbx_chem_comp_identifier.identifier
8550CU "SYSTEMATIC NAME" ACDLabs 10.04 "copper(2+)"
8551CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "copper(+2) cation"
8552#
8553loop_
8554_pdbx_chem_comp_audit.comp_id
8555_pdbx_chem_comp_audit.action_type
8556_pdbx_chem_comp_audit.date
8557_pdbx_chem_comp_audit.processing_site
8558CU "Create component" 1999-07-08 RCSB
8559CU "Modify descriptor" 2011-06-04 RCSB
8560#
8561
8562
8563data_SOE
8564#
8565_chem_comp.id SOE
8566_chem_comp.name alpha-L-sorbopyranose
8567_chem_comp.type "L-saccharide, alpha linking"
8568_chem_comp.pdbx_type ATOMS
8569_chem_comp.formula "C6 H12 O6"
8570_chem_comp.mon_nstd_parent_comp_id ?
8571_chem_comp.pdbx_synonyms "L-sorbose in pyranose form"
8572_chem_comp.pdbx_formal_charge 0
8573_chem_comp.pdbx_initial_date 2010-05-14
8574_chem_comp.pdbx_modified_date 2019-12-09
8575_chem_comp.pdbx_ambiguous_flag N
8576_chem_comp.pdbx_release_status REL
8577_chem_comp.pdbx_replaced_by ?
8578_chem_comp.pdbx_replaces ?
8579_chem_comp.formula_weight 180.156
8580_chem_comp.one_letter_code ?
8581_chem_comp.three_letter_code SOE
8582_chem_comp.pdbx_model_coordinates_details ?
8583_chem_comp.pdbx_model_coordinates_missing_flag N
8584_chem_comp.pdbx_ideal_coordinates_details Corina
8585_chem_comp.pdbx_ideal_coordinates_missing_flag N
8586_chem_comp.pdbx_model_coordinates_db_code 3AI3
8587_chem_comp.pdbx_subcomponent_list ?
8588_chem_comp.pdbx_processing_site PDBJ
8589#
8590loop_
8591_chem_comp_atom.comp_id
8592_chem_comp_atom.atom_id
8593_chem_comp_atom.alt_atom_id
8594_chem_comp_atom.type_symbol
8595_chem_comp_atom.charge
8596_chem_comp_atom.pdbx_align
8597_chem_comp_atom.pdbx_aromatic_flag
8598_chem_comp_atom.pdbx_leaving_atom_flag
8599_chem_comp_atom.pdbx_stereo_config
8600_chem_comp_atom.model_Cartn_x
8601_chem_comp_atom.model_Cartn_y
8602_chem_comp_atom.model_Cartn_z
8603_chem_comp_atom.pdbx_model_Cartn_x_ideal
8604_chem_comp_atom.pdbx_model_Cartn_y_ideal
8605_chem_comp_atom.pdbx_model_Cartn_z_ideal
8606_chem_comp_atom.pdbx_component_atom_id
8607_chem_comp_atom.pdbx_component_comp_id
8608_chem_comp_atom.pdbx_ordinal
8609SOE C1 C1 C 0 1 N N N 41.316 115.458 97.979 -2.402 -0.343 0.559 C1 SOE 1
8610SOE O1 O1 O 0 1 N N N 41.377 116.707 98.665 -3.372 0.636 0.182 O1 SOE 2
8611SOE C2 C2 C 0 1 N N R 39.915 115.276 97.402 -1.041 0.035 -0.029 C2 SOE 3
8612SOE O2 O2 O 0 1 N Y N 39.920 114.028 96.693 -1.136 0.087 -1.454 O2 SOE 4
8613SOE C3 C3 C 0 1 N N S 39.542 116.421 96.454 -0.001 -1.014 0.375 C3 SOE 5
8614SOE O3 O3 O 0 1 N N N 40.433 116.489 95.324 -0.365 -2.283 -0.172 O3 SOE 6
8615SOE C4 C4 C 0 1 N N R 38.098 116.274 95.977 1.370 -0.598 -0.167 C4 SOE 7
8616SOE O4 O4 O 0 1 N N N 37.729 117.404 95.182 2.359 -1.532 0.268 O4 SOE 8
8617SOE C5 C5 C 0 1 N N S 37.147 116.146 97.169 1.714 0.797 0.365 C5 SOE 9
8618SOE O5 O5 O 0 1 N N N 35.815 115.911 96.680 2.958 1.227 -0.192 O5 SOE 10
8619SOE C6 C6 C 0 1 N N N 37.592 115.008 98.084 0.608 1.776 -0.039 C6 SOE 11
8620SOE O6 O6 O 0 1 N N N 38.963 115.223 98.488 -0.645 1.314 0.470 O6 SOE 12
8621SOE H1 H1 H 0 1 N N N 42.055 115.447 97.165 -2.330 -0.384 1.646 H1 SOE 13
8622SOE H1A H1A H 0 1 N N N 41.536 114.640 98.681 -2.704 -1.319 0.178 H1A SOE 14
8623SOE HO1 HO1 H 0 1 N Y N 42.247 116.828 99.027 -4.261 0.460 0.521 HO1 SOE 15
8624SOE H3 H3 H 0 1 N N N 39.640 117.360 97.018 0.041 -1.084 1.462 H3 SOE 16
8625SOE HO3 HO3 H 0 1 N Y N 40.174 117.207 94.759 0.251 -2.996 0.045 HO3 SOE 17
8626SOE H4 H4 H 0 1 N N N 38.023 115.361 95.368 1.341 -0.577 -1.256 H4 SOE 18
8627SOE HO4 HO4 H 0 1 N Y N 36.831 117.306 94.889 3.254 -1.329 -0.039 HO4 SOE 19
8628SOE H5 H5 H 0 1 N N N 37.162 117.077 97.755 1.793 0.764 1.451 H5 SOE 20
8629SOE HO5 HO5 H 0 1 N Y N 35.217 115.830 97.414 3.239 2.104 0.102 HO5 SOE 21
8630SOE H6 H6 H 0 1 N N N 36.947 114.980 98.975 0.826 2.761 0.373 H6 SOE 22
8631SOE H6A H6A H 0 1 N N N 37.514 114.052 97.545 0.558 1.839 -1.126 H6A SOE 23
8632SOE HO2 HO2 H 0 1 N Y N 39.062 113.874 96.316 -1.777 0.733 -1.782 HO2 SOE 24
8633#
8634loop_
8635_chem_comp_bond.comp_id
8636_chem_comp_bond.atom_id_1
8637_chem_comp_bond.atom_id_2
8638_chem_comp_bond.value_order
8639_chem_comp_bond.pdbx_aromatic_flag
8640_chem_comp_bond.pdbx_stereo_config
8641_chem_comp_bond.pdbx_ordinal
8642SOE C1 O1 SING N N 1
8643SOE C1 C2 SING N N 2
8644SOE C2 O2 SING N N 3
8645SOE C2 C3 SING N N 4
8646SOE C2 O6 SING N N 5
8647SOE C3 O3 SING N N 6
8648SOE C3 C4 SING N N 7
8649SOE C4 O4 SING N N 8
8650SOE C4 C5 SING N N 9
8651SOE C5 O5 SING N N 10
8652SOE C5 C6 SING N N 11
8653SOE C6 O6 SING N N 12
8654SOE C1 H1 SING N N 13
8655SOE C1 H1A SING N N 14
8656SOE O1 HO1 SING N N 15
8657SOE C3 H3 SING N N 16
8658SOE O3 HO3 SING N N 17
8659SOE C4 H4 SING N N 18
8660SOE O4 HO4 SING N N 19
8661SOE C5 H5 SING N N 20
8662SOE O5 HO5 SING N N 21
8663SOE C6 H6 SING N N 22
8664SOE C6 H6A SING N N 23
8665SOE O2 HO2 SING N N 24
8666#
8667loop_
8668_pdbx_chem_comp_descriptor.comp_id
8669_pdbx_chem_comp_descriptor.type
8670_pdbx_chem_comp_descriptor.program
8671_pdbx_chem_comp_descriptor.program_version
8672_pdbx_chem_comp_descriptor.descriptor
8673SOE SMILES ACDLabs 12.01 "OC1C(O)(OCC(O)C1O)CO"
8674SOE SMILES_CANONICAL CACTVS 3.370 "OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O"
8675SOE SMILES CACTVS 3.370 "OC[C]1(O)OC[CH](O)[CH](O)[CH]1O"
8676SOE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O"
8677SOE SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(C(C(O1)(CO)O)O)O)O"
8678SOE InChI InChI 1.03 "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1"
8679SOE InChIKey InChI 1.03 LKDRXBCSQODPBY-BGPJRJDNSA-N
8680#
8681loop_
8682_pdbx_chem_comp_identifier.comp_id
8683_pdbx_chem_comp_identifier.type
8684_pdbx_chem_comp_identifier.program
8685_pdbx_chem_comp_identifier.program_version
8686_pdbx_chem_comp_identifier.identifier
8687SOE "SYSTEMATIC NAME" ACDLabs 12.01 alpha-L-sorbopyranose
8688SOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol"
8689SOE "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LSorpa
8690SOE "COMMON NAME" GMML 1.0 a-L-sorbopyranose
8691SOE "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Sorp
8692SOE "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Sor
8693#
8694loop_
8695_pdbx_chem_comp_feature.comp_id
8696_pdbx_chem_comp_feature.source
8697_pdbx_chem_comp_feature.type
8698_pdbx_chem_comp_feature.value
8699SOE PDB "CARBOHYDRATE ISOMER" L
8700SOE PDB "CARBOHYDRATE RING" pyranose
8701SOE PDB "CARBOHYDRATE ANOMER" alpha
8702#
8703loop_
8704_pdbx_chem_comp_audit.comp_id
8705_pdbx_chem_comp_audit.action_type
8706_pdbx_chem_comp_audit.date
8707_pdbx_chem_comp_audit.processing_site
8708SOE "Create component" 2010-05-14 PDBJ
8709SOE "Modify descriptor" 2011-06-04 RCSB
8710SOE "Other modification" 2019-08-12 RCSB
8711SOE "Other modification" 2019-12-19 RCSB
8712#
8713
8714
8715data_PHE_LSN3
8716#
8717_chem_comp.id PHE_LSN3
8718_chem_comp.name "L-PHENYLALANINE N-TERMINAL PROTONATED FRAGMENT"
8719_chem_comp.type "L-PEPTIDE LINKING"
8720_chem_comp.pdbx_type ATOMP
8721_chem_comp.formula "C9 H11 N O"
8722_chem_comp.mon_nstd_parent_comp_id PHE
8723_chem_comp.pdbx_synonyms ?
8724_chem_comp.pdbx_formal_charge 0
8725_chem_comp.pdbx_initial_date 2006-12-20
8726_chem_comp.pdbx_modified_date 2008-04-15
8727_chem_comp.pdbx_ambiguous_flag N
8728_chem_comp.pdbx_release_status REL
8729_chem_comp.pdbx_replaced_by ?
8730_chem_comp.pdbx_replaces ?
8731_chem_comp.formula_weight 149.190
8732_chem_comp.one_letter_code F
8733_chem_comp.three_letter_code PHE
8734_chem_comp.pdbx_model_coordinates_details ?
8735_chem_comp.pdbx_model_coordinates_missing_flag N
8736_chem_comp.pdbx_ideal_coordinates_details Corina
8737_chem_comp.pdbx_ideal_coordinates_missing_flag N
8738_chem_comp.pdbx_model_coordinates_db_code ?
8739_chem_comp.pdbx_processing_site ?
8740#
8741loop_
8742_chem_comp_atom.comp_id
8743_chem_comp_atom.atom_id
8744_chem_comp_atom.alt_atom_id
8745_chem_comp_atom.type_symbol
8746_chem_comp_atom.charge
8747_chem_comp_atom.pdbx_align
8748_chem_comp_atom.pdbx_aromatic_flag
8749_chem_comp_atom.pdbx_leaving_atom_flag
8750_chem_comp_atom.pdbx_stereo_config
8751_chem_comp_atom.model_Cartn_x
8752_chem_comp_atom.model_Cartn_y
8753_chem_comp_atom.model_Cartn_z
8754_chem_comp_atom.pdbx_model_Cartn_x_ideal
8755_chem_comp_atom.pdbx_model_Cartn_y_ideal
8756_chem_comp_atom.pdbx_model_Cartn_z_ideal
8757_chem_comp_atom.pdbx_ordinal
8758PHE_LSN3 N N N 1 1 N N N 3.260 22.302 6.000 -1.564 1.277 -0.564 1
8759PHE_LSN3 CA CA C 0 1 N N S 4.252 21.272 5.710 -1.663 -0.129 -0.150 2
8760PHE_LSN3 C C C -1 1 N N N 5.559 21.899 5.229 -3.065 -0.416 0.323 3
8761PHE_LSN3 O O O 0 1 N N N 5.836 21.838 4.012 -3.998 -0.268 -0.429 4
8762PHE_LSN3 CB CB C 0 1 N N N 3.708 20.298 4.656 -0.676 -0.395 0.989 5
8763PHE_LSN3 CG CG C 0 1 Y N N 4.596 19.106 4.406 0.733 -0.226 0.482 6
8764PHE_LSN3 CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 1.348 1.010 0.548 7
8765PHE_LSN3 CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 1.413 -1.309 -0.043 8
8766PHE_LSN3 CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 2.641 1.165 0.083 9
8767PHE_LSN3 CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 2.705 -1.155 -0.508 10
8768PHE_LSN3 CZ CZ C 0 1 Y N N 6.193 16.860 3.932 3.318 0.083 -0.447 11
8769PHE_LSN3 HA HA H 0 1 N N N 4.458 20.716 6.637 -1.425 -0.774 -0.995 12
8770PHE_LSN3 HB2 1HB H 0 1 N N N 2.733 19.928 5.007 -0.858 0.311 1.799 13
8771PHE_LSN3 HB3 2HB H 0 1 N N N 3.643 20.854 3.709 -0.811 -1.412 1.356 14
8772PHE_LSN3 HD1 HD1 H 0 1 N N N 4.828 18.617 6.481 0.818 1.855 0.962 15
8773PHE_LSN3 HD2 HD2 H 0 1 N N N 4.563 19.317 2.277 0.934 -2.276 -0.090 16
8774PHE_LSN3 HE1 HE1 H 0 1 N N N 6.241 16.634 6.067 3.121 2.131 0.133 17
8775PHE_LSN3 HE2 HE2 H 0 1 N N N 5.965 17.340 1.853 3.237 -2.001 -0.918 18
8776PHE_LSN3 HZ HZ H 0 1 N N N 6.809 15.993 3.746 4.328 0.204 -0.811 19
8777PHE_LSN3 H1 H1 H 0 1 N N N 3.033 22.282 6.974 -0.626 1.470 -0.881 20
8778PHE_LSN3 H2 H2 H 0 1 N N N 3.632 23.199 5.763 -2.215 1.453 -1.315 21
8779PHE_LSN3 H3 H3 H 0 1 N N N 2.435 22.130 5.462 -1.785 1.875 0.218 22
8780#
8781loop_
8782_chem_comp_bond.comp_id
8783_chem_comp_bond.atom_id_1
8784_chem_comp_bond.atom_id_2
8785_chem_comp_bond.value_order
8786_chem_comp_bond.pdbx_aromatic_flag
8787_chem_comp_bond.pdbx_stereo_config
8788_chem_comp_bond.pdbx_ordinal
8789PHE_LSN3 N CA SING N N 1
8790PHE_LSN3 CA C SING N N 2
8791PHE_LSN3 CA CB SING N N 3
8792PHE_LSN3 CA HA SING N N 4
8793PHE_LSN3 C O DOUB N N 5
8794PHE_LSN3 CB CG SING N N 6
8795PHE_LSN3 CB HB2 SING N N 7
8796PHE_LSN3 CB HB3 SING N N 8
8797PHE_LSN3 CG CD1 DOUB Y N 9
8798PHE_LSN3 CG CD2 SING Y N 10
8799PHE_LSN3 CD1 CE1 SING Y N 11
8800PHE_LSN3 CD1 HD1 SING N N 12
8801PHE_LSN3 CD2 CE2 DOUB Y N 13
8802PHE_LSN3 CD2 HD2 SING N N 14
8803PHE_LSN3 CE1 CZ DOUB Y N 15
8804PHE_LSN3 CE1 HE1 SING N N 16
8805PHE_LSN3 CE2 CZ SING Y N 17
8806PHE_LSN3 CE2 HE2 SING N N 18
8807PHE_LSN3 CZ HZ SING N N 19
8808PHE_LSN3 H1 N SING N N 20
8809PHE_LSN3 H2 N SING N N 21
8810PHE_LSN3 H3 N SING N N 22
8811#
8812loop_
8813_pdbx_chem_comp_descriptor.comp_id
8814_pdbx_chem_comp_descriptor.type
8815_pdbx_chem_comp_descriptor.program
8816_pdbx_chem_comp_descriptor.program_version
8817_pdbx_chem_comp_descriptor.descriptor
8818PHE_LSN3 SMILES ACDLabs 10.04 O=[C-]C(Cc1ccccc1)[NH3+]
8819PHE_LSN3 InChI InChI 1.01 InChI=1/C9H10NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6,10H2/q-1/p+1/t9-/m0/s1
8820PHE_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1ccccc1)[C-]=O
8821PHE_LSN3 SMILES CACTVS 3.341 [NH3+][CH](Cc1ccccc1)[C-]=O
8822PHE_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]([C-]=O)[NH3+]
8823PHE_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC([C-]=O)[NH3+]
8824#
8825loop_
8826_pdbx_chem_comp_identifier.comp_id
8827_pdbx_chem_comp_identifier.type
8828_pdbx_chem_comp_identifier.program
8829_pdbx_chem_comp_identifier.program_version
8830_pdbx_chem_comp_identifier.identifier
8831PHE_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-1-oxo-3-phenylpropan-1-ide
8832PHE_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-oxo-3-phenyl-propan-2-yl]azanium
8833#
8834
8835
8836data_64K
8837#
8838_chem_comp.id 64K
8839_chem_comp.name alpha-D-arabinopyranose
8840_chem_comp.type "D-saccharide, alpha linking"
8841_chem_comp.pdbx_type ATOMS
8842_chem_comp.formula "C5 H10 O5"
8843_chem_comp.mon_nstd_parent_comp_id ?
8844_chem_comp.pdbx_synonyms ?
8845_chem_comp.pdbx_formal_charge 0
8846_chem_comp.pdbx_initial_date 2016-01-25
8847_chem_comp.pdbx_modified_date 2019-12-09
8848_chem_comp.pdbx_ambiguous_flag N
8849_chem_comp.pdbx_release_status REL
8850_chem_comp.pdbx_replaced_by ?
8851_chem_comp.pdbx_replaces ?
8852_chem_comp.formula_weight 150.130
8853_chem_comp.one_letter_code ?
8854_chem_comp.three_letter_code 64K
8855_chem_comp.pdbx_model_coordinates_details ?
8856_chem_comp.pdbx_model_coordinates_missing_flag N
8857_chem_comp.pdbx_ideal_coordinates_details Corina
8858_chem_comp.pdbx_ideal_coordinates_missing_flag N
8859_chem_comp.pdbx_model_coordinates_db_code 5HQJ
8860_chem_comp.pdbx_subcomponent_list ?
8861_chem_comp.pdbx_processing_site RCSB
8862#
8863loop_
8864_chem_comp_atom.comp_id
8865_chem_comp_atom.atom_id
8866_chem_comp_atom.alt_atom_id
8867_chem_comp_atom.type_symbol
8868_chem_comp_atom.charge
8869_chem_comp_atom.pdbx_align
8870_chem_comp_atom.pdbx_aromatic_flag
8871_chem_comp_atom.pdbx_leaving_atom_flag
8872_chem_comp_atom.pdbx_stereo_config
8873_chem_comp_atom.model_Cartn_x
8874_chem_comp_atom.model_Cartn_y
8875_chem_comp_atom.model_Cartn_z
8876_chem_comp_atom.pdbx_model_Cartn_x_ideal
8877_chem_comp_atom.pdbx_model_Cartn_y_ideal
8878_chem_comp_atom.pdbx_model_Cartn_z_ideal
8879_chem_comp_atom.pdbx_component_atom_id
8880_chem_comp_atom.pdbx_component_comp_id
8881_chem_comp_atom.pdbx_ordinal
888264K OAH O1 O 0 1 N N N 32.306 11.943 43.043 -1.038 -2.083 -0.071 OAH 64K 1
888364K CAD C1 C 0 1 N N S 32.864 10.588 42.959 -0.449 -0.812 0.209 CAD 64K 2
888464K CAC C2 C 0 1 N N R 33.807 10.422 44.107 0.892 -0.697 -0.523 CAC 64K 3
888564K OAI O2 O 0 1 N N N 34.992 11.133 43.826 1.795 -1.687 -0.026 OAI 64K 4
888664K CAB C3 C 0 1 N N R 34.222 8.968 44.303 1.476 0.698 -0.278 CAB 64K 5
888764K OAJ O3 O 0 1 N N N 35.050 8.494 43.225 1.738 0.868 1.116 OAJ 64K 6
888864K CAA C4 C 0 1 N N N 33.035 8.117 44.355 0.468 1.753 -0.742 CAA 64K 7
888964K OAF O4 O 0 1 N N N 32.338 8.208 43.088 -0.766 1.570 -0.045 OAF 64K 8
889064K CAE C5 C 0 1 N N S 31.755 9.577 43.040 -1.382 0.302 -0.273 CAE 64K 9
889164K OAG O5 O 0 1 N Y N 30.984 9.680 41.906 -2.615 0.235 0.445 OAG 64K 10
889264K HAH H1 H 0 1 N Y N 33.009 12.579 42.992 -1.893 -2.223 0.357 HAH 64K 11
889364K HAE H2 H 0 1 N N N 33.408 10.462 42.011 -0.289 -0.713 1.283 HAE 64K 12
889464K HAD H3 H 0 1 N N N 33.336 10.793 45.029 0.738 -0.845 -1.592 HAD 64K 13
889564K HAI H4 H 0 1 N Y N 35.600 11.035 44.549 2.665 -1.671 -0.446 HAI 64K 14
889664K HAC H5 H 0 1 N N N 34.770 8.887 45.253 2.404 0.808 -0.840 HAC 64K 15
889764K HAJ H6 H 0 1 N Y N 35.287 7.588 43.382 2.111 1.731 1.344 HAJ 64K 16
889864K HAA H7 H 0 1 N N N 32.373 8.455 45.166 0.861 2.748 -0.531 HAA 64K 17
889964K HAB H8 H 0 1 N N N 33.335 7.075 44.537 0.300 1.649 -1.814 HAB 64K 18
890064K HAF H9 H 0 1 N N N 31.160 9.758 43.947 -1.575 0.178 -1.339 HAF 64K 19
890164K HAG H10 H 0 1 N Y N 30.278 9.046 41.944 -3.256 0.912 0.191 HAG 64K 20
8902#
8903loop_
8904_chem_comp_bond.comp_id
8905_chem_comp_bond.atom_id_1
8906_chem_comp_bond.atom_id_2
8907_chem_comp_bond.value_order
8908_chem_comp_bond.pdbx_aromatic_flag
8909_chem_comp_bond.pdbx_stereo_config
8910_chem_comp_bond.pdbx_ordinal
891164K OAG CAE SING N N 1
891264K CAD CAE SING N N 2
891364K CAD OAH SING N N 3
891464K CAD CAC SING N N 4
891564K CAE OAF SING N N 5
891664K OAF CAA SING N N 6
891764K OAJ CAB SING N N 7
891864K OAI CAC SING N N 8
891964K CAC CAB SING N N 9
892064K CAB CAA SING N N 10
892164K OAH HAH SING N N 11
892264K CAD HAE SING N N 12
892364K CAC HAD SING N N 13
892464K OAI HAI SING N N 14
892564K CAB HAC SING N N 15
892664K OAJ HAJ SING N N 16
892764K CAA HAA SING N N 17
892864K CAA HAB SING N N 18
892964K CAE HAF SING N N 19
893064K OAG HAG SING N N 20
8931#
8932loop_
8933_pdbx_chem_comp_descriptor.comp_id
8934_pdbx_chem_comp_descriptor.type
8935_pdbx_chem_comp_descriptor.program
8936_pdbx_chem_comp_descriptor.program_version
8937_pdbx_chem_comp_descriptor.descriptor
893864K SMILES ACDLabs 12.01 "OC1C(OCC(C1O)O)O"
893964K InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1"
894064K InChIKey InChI 1.03 SRBFZHDQGSBBOR-MBMOQRBOSA-N
894164K SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O"
894264K SMILES CACTVS 3.385 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
894364K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O"
894464K SMILES "OpenEye OEToolkits" 2.0.4 "C1C(C(C(C(O1)O)O)O)O"
8945#
8946loop_
8947_pdbx_chem_comp_identifier.comp_id
8948_pdbx_chem_comp_identifier.type
8949_pdbx_chem_comp_identifier.program
8950_pdbx_chem_comp_identifier.program_version
8951_pdbx_chem_comp_identifier.identifier
895264K "SYSTEMATIC NAME" ACDLabs 12.01 alpha-D-arabinopyranose
895364K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},3~{S},4~{R},5~{R})-oxane-2,3,4,5-tetrol"
895464K "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DArapa
895564K "COMMON NAME" GMML 1.0 a-D-arabinopyranose
895664K "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Arap
895764K "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
8958#
8959loop_
8960_pdbx_chem_comp_feature.comp_id
8961_pdbx_chem_comp_feature.source
8962_pdbx_chem_comp_feature.type
8963_pdbx_chem_comp_feature.value
896464K PDB "CARBOHYDRATE ISOMER" D
896564K PDB "CARBOHYDRATE RING" pyranose
896664K PDB "CARBOHYDRATE ANOMER" alpha
8967#
8968loop_
8969_pdbx_chem_comp_audit.comp_id
8970_pdbx_chem_comp_audit.action_type
8971_pdbx_chem_comp_audit.date
8972_pdbx_chem_comp_audit.processing_site
897364K "Create component" 2016-01-25 RCSB
897464K "Initial release" 2016-03-02 RCSB
897564K "Other modification" 2019-08-12 RCSB
897664K "Other modification" 2019-12-19 RCSB
8977#
8978
8979
8980data_SAC
8981#
8982_chem_comp.id SAC
8983_chem_comp.name N-ACETYL-SERINE
8984_chem_comp.type "L-PEPTIDE LINKING"
8985_chem_comp.pdbx_type ATOMP
8986_chem_comp.formula "C5 H9 N O4"
8987_chem_comp.mon_nstd_parent_comp_id SER
8988_chem_comp.pdbx_synonyms ?
8989_chem_comp.pdbx_formal_charge 0
8990_chem_comp.pdbx_initial_date 1999-07-08
8991_chem_comp.pdbx_modified_date 2011-06-04
8992_chem_comp.pdbx_ambiguous_flag N
8993_chem_comp.pdbx_release_status REL
8994_chem_comp.pdbx_replaced_by ?
8995_chem_comp.pdbx_replaces ?
8996_chem_comp.formula_weight 147.129
8997_chem_comp.one_letter_code S
8998_chem_comp.three_letter_code SAC
8999_chem_comp.pdbx_model_coordinates_details ?
9000_chem_comp.pdbx_model_coordinates_missing_flag N
9001_chem_comp.pdbx_ideal_coordinates_details ?
9002_chem_comp.pdbx_ideal_coordinates_missing_flag N
9003_chem_comp.pdbx_model_coordinates_db_code 1EVU
9004_chem_comp.pdbx_subcomponent_list ?
9005_chem_comp.pdbx_processing_site RCSB
9006#
9007loop_
9008_chem_comp_atom.comp_id
9009_chem_comp_atom.atom_id
9010_chem_comp_atom.alt_atom_id
9011_chem_comp_atom.type_symbol
9012_chem_comp_atom.charge
9013_chem_comp_atom.pdbx_align
9014_chem_comp_atom.pdbx_aromatic_flag
9015_chem_comp_atom.pdbx_leaving_atom_flag
9016_chem_comp_atom.pdbx_stereo_config
9017_chem_comp_atom.model_Cartn_x
9018_chem_comp_atom.model_Cartn_y
9019_chem_comp_atom.model_Cartn_z
9020_chem_comp_atom.pdbx_model_Cartn_x_ideal
9021_chem_comp_atom.pdbx_model_Cartn_y_ideal
9022_chem_comp_atom.pdbx_model_Cartn_z_ideal
9023_chem_comp_atom.pdbx_component_atom_id
9024_chem_comp_atom.pdbx_component_comp_id
9025_chem_comp_atom.pdbx_ordinal
9026SAC C1A C1A C 0 1 N N N 28.800 -20.442 52.184 0.209 0.164 2.017 C1A SAC 1
9027SAC C2A C2A C 0 1 N N N 27.582 -20.920 52.921 0.302 -0.529 3.351 C2A SAC 2
9028SAC OAC OAC O 0 1 N N N 29.486 -19.404 52.332 -0.139 1.324 1.960 OAC SAC 3
9029SAC N N N 0 1 N N N 29.134 -21.312 51.223 0.515 -0.504 0.887 N SAC 4
9030SAC CA CA C 0 1 N N S 28.095 -22.115 50.607 0.425 0.170 -0.409 CA SAC 5
9031SAC C C C 0 1 N N N 28.033 -23.481 51.295 -0.959 -0.012 -0.975 C SAC 6
9032SAC O O O 0 1 N N N 28.600 -23.731 52.381 -1.434 0.834 -1.694 O SAC 7
9033SAC OXT OXT O 0 1 N Y N 27.550 -24.489 50.589 -1.665 -1.115 -0.681 OXT SAC 8
9034SAC CB CB C 0 1 N N N 28.387 -22.131 49.125 1.452 -0.432 -1.370 CB SAC 9
9035SAC OG OG O 0 1 N N N 27.634 -21.367 48.257 1.364 0.225 -2.635 OG SAC 10
9036SAC H2A1 1H2A H 0 0 N N N 26.971 -21.843 52.789 0.019 0.164 4.142 H2A1 SAC 11
9037SAC H2A2 2H2A H 0 0 N N N 27.880 -20.924 53.995 -0.370 -1.387 3.363 H2A2 SAC 12
9038SAC H2A3 3H2A H 0 0 N N N 26.852 -20.080 52.843 1.325 -0.868 3.515 H2A3 SAC 13
9039SAC H HN H 0 1 N N N 30.122 -21.360 50.974 0.794 -1.432 0.933 H SAC 14
9040SAC HA HA H 0 1 N N N 27.067 -21.701 50.733 0.628 1.233 -0.281 HA SAC 15
9041SAC HXT HXT H 0 1 N Y N 27.511 -25.336 51.016 -2.553 -1.232 -1.044 HXT SAC 16
9042SAC HB2 1HB H 0 1 N N N 29.461 -21.872 48.977 2.453 -0.300 -0.960 HB2 SAC 17
9043SAC HB3 2HB H 0 1 N N N 28.359 -23.189 48.774 1.249 -1.495 -1.498 HB3 SAC 18
9044SAC HG HOG H 0 1 N N N 27.817 -21.377 47.325 2.026 -0.183 -3.209 HG SAC 19
9045#
9046loop_
9047_chem_comp_bond.comp_id
9048_chem_comp_bond.atom_id_1
9049_chem_comp_bond.atom_id_2
9050_chem_comp_bond.value_order
9051_chem_comp_bond.pdbx_aromatic_flag
9052_chem_comp_bond.pdbx_stereo_config
9053_chem_comp_bond.pdbx_ordinal
9054SAC C1A C2A SING N N 1
9055SAC C1A OAC DOUB N N 2
9056SAC C1A N SING N N 3
9057SAC C2A H2A1 SING N N 4
9058SAC C2A H2A2 SING N N 5
9059SAC C2A H2A3 SING N N 6
9060SAC N CA SING N N 7
9061SAC N H SING N N 8
9062SAC CA C SING N N 9
9063SAC CA CB SING N N 10
9064SAC CA HA SING N N 11
9065SAC C O DOUB N N 12
9066SAC C OXT SING N N 13
9067SAC OXT HXT SING N N 14
9068SAC CB OG SING N N 15
9069SAC CB HB2 SING N N 16
9070SAC CB HB3 SING N N 17
9071SAC OG HG SING N N 18
9072#
9073loop_
9074_pdbx_chem_comp_descriptor.comp_id
9075_pdbx_chem_comp_descriptor.type
9076_pdbx_chem_comp_descriptor.program
9077_pdbx_chem_comp_descriptor.program_version
9078_pdbx_chem_comp_descriptor.descriptor
9079SAC SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C)CO"
9080SAC SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CO)C(O)=O"
9081SAC SMILES CACTVS 3.341 "CC(=O)N[CH](CO)C(O)=O"
9082SAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CO)C(=O)O"
9083SAC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CO)C(=O)O"
9084SAC InChI InChI 1.03 "InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1"
9085SAC InChIKey InChI 1.03 JJIHLJJYMXLCOY-BYPYZUCNSA-N
9086#
9087loop_
9088_pdbx_chem_comp_identifier.comp_id
9089_pdbx_chem_comp_identifier.type
9090_pdbx_chem_comp_identifier.program
9091_pdbx_chem_comp_identifier.program_version
9092_pdbx_chem_comp_identifier.identifier
9093SAC "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-L-serine
9094SAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-3-hydroxy-propanoic acid"
9095#
9096loop_
9097_pdbx_chem_comp_audit.comp_id
9098_pdbx_chem_comp_audit.action_type
9099_pdbx_chem_comp_audit.date
9100_pdbx_chem_comp_audit.processing_site
9101SAC "Create component" 1999-07-08 RCSB
9102SAC "Modify descriptor" 2011-06-04 RCSB
9103#
9104
9105
9106data_PSV
9107#
9108_chem_comp.id PSV
9109_chem_comp.name alpha-D-psicofuranose
9110_chem_comp.type "D-saccharide, alpha linking"
9111_chem_comp.pdbx_type ATOMS
9112_chem_comp.formula "C6 H12 O6"
9113_chem_comp.mon_nstd_parent_comp_id ?
9114_chem_comp.pdbx_synonyms ?
9115_chem_comp.pdbx_formal_charge 0
9116_chem_comp.pdbx_initial_date 2009-09-10
9117_chem_comp.pdbx_modified_date 2019-12-09
9118_chem_comp.pdbx_ambiguous_flag N
9119_chem_comp.pdbx_release_status REL
9120_chem_comp.pdbx_replaced_by ?
9121_chem_comp.pdbx_replaces ?
9122_chem_comp.formula_weight 180.156
9123_chem_comp.one_letter_code ?
9124_chem_comp.three_letter_code PSV
9125_chem_comp.pdbx_model_coordinates_details ?
9126_chem_comp.pdbx_model_coordinates_missing_flag N
9127_chem_comp.pdbx_ideal_coordinates_details Corina
9128_chem_comp.pdbx_ideal_coordinates_missing_flag N
9129_chem_comp.pdbx_model_coordinates_db_code 3ITO
9130_chem_comp.pdbx_subcomponent_list ?
9131_chem_comp.pdbx_processing_site PDBJ
9132#
9133loop_
9134_chem_comp_atom.comp_id
9135_chem_comp_atom.atom_id
9136_chem_comp_atom.alt_atom_id
9137_chem_comp_atom.type_symbol
9138_chem_comp_atom.charge
9139_chem_comp_atom.pdbx_align
9140_chem_comp_atom.pdbx_aromatic_flag
9141_chem_comp_atom.pdbx_leaving_atom_flag
9142_chem_comp_atom.pdbx_stereo_config
9143_chem_comp_atom.model_Cartn_x
9144_chem_comp_atom.model_Cartn_y
9145_chem_comp_atom.model_Cartn_z
9146_chem_comp_atom.pdbx_model_Cartn_x_ideal
9147_chem_comp_atom.pdbx_model_Cartn_y_ideal
9148_chem_comp_atom.pdbx_model_Cartn_z_ideal
9149_chem_comp_atom.pdbx_component_atom_id
9150_chem_comp_atom.pdbx_component_comp_id
9151_chem_comp_atom.pdbx_ordinal
9152PSV C1 C1 C 0 1 N N N -41.964 4.446 13.456 2.241 -0.499 -0.843 C1 PSV 1
9153PSV O1 O1 O 0 1 N N N -40.637 4.844 13.752 2.753 -1.747 -0.371 O1 PSV 2
9154PSV C2 C2 C 0 1 N N S -42.045 3.701 12.136 1.105 -0.035 0.071 C2 PSV 3
9155PSV O2 O2 O 0 1 N Y N -41.255 2.525 12.185 1.588 0.114 1.408 O2 PSV 4
9156PSV C3 C3 C 0 1 N N R -43.486 3.375 11.741 0.540 1.306 -0.435 C3 PSV 5
9157PSV O3 O3 O 0 1 N N N -43.508 2.153 11.017 0.687 2.319 0.563 O3 PSV 6
9158PSV C4 C4 C 0 1 N N S -43.873 4.528 10.812 -0.957 1.012 -0.696 C4 PSV 7
9159PSV O4 O4 O 0 1 N N N -44.789 4.080 9.824 -1.775 2.100 -0.260 O4 PSV 8
9160PSV C5 C5 C 0 1 N N R -42.544 4.910 10.167 -1.199 -0.247 0.176 C5 PSV 9
9161PSV O5 O5 O 0 1 N N N -41.516 4.557 11.110 0.033 -0.992 0.043 O5 PSV 10
9162PSV C6 C6 C 0 1 N N N -42.405 6.388 9.876 -2.380 -1.056 -0.362 C6 PSV 11
9163PSV O6 O6 O 0 1 N N N -41.453 6.612 8.846 -2.654 -2.144 0.523 O6 PSV 12
9164PSV H1 H1 H 0 1 N N N -42.597 5.344 13.395 3.037 0.245 -0.841 H1 PSV 13
9165PSV H1A H1A H 0 1 N N N -42.322 3.784 14.258 1.862 -0.623 -1.858 H1A PSV 14
9166PSV HO1 HO1 H 0 1 N Y N -40.622 5.306 14.582 3.478 -2.102 -0.904 HO1 PSV 15
9167PSV HO2 HO2 H 0 1 N Y N -41.314 2.068 11.354 1.954 -0.697 1.787 HO2 PSV 16
9168PSV H3 H3 H 0 1 N N N -44.162 3.268 12.602 1.037 1.606 -1.357 H3 PSV 17
9169PSV HO3 HO3 H 0 1 N Y N -44.402 1.947 10.770 0.347 3.184 0.298 HO3 PSV 18
9170PSV H4 H4 H 0 1 N N N -44.362 5.364 11.334 -1.133 0.795 -1.750 H4 PSV 19
9171PSV HO4 HO4 H 0 1 N Y N -45.021 4.804 9.255 -2.721 1.963 -0.403 HO4 PSV 20
9172PSV H5 H5 H 0 1 N N N -42.474 4.386 9.202 -1.366 0.033 1.216 H5 PSV 21
9173PSV H6 H6 H 0 1 N N N -43.380 6.784 9.555 -3.258 -0.415 -0.433 H6 PSV 22
9174PSV H6A H6A H 0 1 N N N -42.073 6.904 10.789 -2.134 -1.445 -1.351 H6A PSV 23
9175PSV HO6 HO6 H 0 1 N Y N -41.380 7.544 8.678 -3.393 -2.702 0.243 HO6 PSV 24
9176#
9177loop_
9178_chem_comp_bond.comp_id
9179_chem_comp_bond.atom_id_1
9180_chem_comp_bond.atom_id_2
9181_chem_comp_bond.value_order
9182_chem_comp_bond.pdbx_aromatic_flag
9183_chem_comp_bond.pdbx_stereo_config
9184_chem_comp_bond.pdbx_ordinal
9185PSV C2 C1 SING N N 1
9186PSV C1 O1 SING N N 2
9187PSV C1 H1 SING N N 3
9188PSV C1 H1A SING N N 4
9189PSV O1 HO1 SING N N 5
9190PSV O5 C2 SING N N 6
9191PSV C3 C2 SING N N 7
9192PSV C2 O2 SING N N 8
9193PSV O2 HO2 SING N N 9
9194PSV C4 C3 SING N N 10
9195PSV O3 C3 SING N N 11
9196PSV C3 H3 SING N N 12
9197PSV O3 HO3 SING N N 13
9198PSV O4 C4 SING N N 14
9199PSV C5 C4 SING N N 15
9200PSV C4 H4 SING N N 16
9201PSV O4 HO4 SING N N 17
9202PSV C6 C5 SING N N 18
9203PSV C5 O5 SING N N 19
9204PSV C5 H5 SING N N 20
9205PSV O6 C6 SING N N 21
9206PSV C6 H6 SING N N 22
9207PSV C6 H6A SING N N 23
9208PSV O6 HO6 SING N N 24
9209#
9210loop_
9211_pdbx_chem_comp_descriptor.comp_id
9212_pdbx_chem_comp_descriptor.type
9213_pdbx_chem_comp_descriptor.program
9214_pdbx_chem_comp_descriptor.program_version
9215_pdbx_chem_comp_descriptor.descriptor
9216PSV SMILES ACDLabs 11.02 "OC1C(O)C(OC1(O)CO)CO"
9217PSV SMILES_CANONICAL CACTVS 3.352 "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O"
9218PSV SMILES CACTVS 3.352 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O"
9219PSV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O"
9220PSV SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(O1)(CO)O)O)O)O"
9221PSV InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1"
9222PSV InChIKey InChI 1.03 RFSUNEUAIZKAJO-KAZBKCHUSA-N
9223#
9224loop_
9225_pdbx_chem_comp_identifier.comp_id
9226_pdbx_chem_comp_identifier.type
9227_pdbx_chem_comp_identifier.program
9228_pdbx_chem_comp_identifier.program_version
9229_pdbx_chem_comp_identifier.identifier
9230PSV "SYSTEMATIC NAME" ACDLabs 11.02 alpha-D-psicofuranose
9231PSV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol"
9232PSV "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DPsifa
9233PSV "COMMON NAME" GMML 1.0 a-D-psicofuranose
9234PSV "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Psif
9235PSV "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Psi
9236#
9237loop_
9238_pdbx_chem_comp_feature.comp_id
9239_pdbx_chem_comp_feature.source
9240_pdbx_chem_comp_feature.type
9241_pdbx_chem_comp_feature.value
9242PSV PDB "CARBOHYDRATE ISOMER" D
9243PSV PDB "CARBOHYDRATE RING" furanose
9244PSV PDB "CARBOHYDRATE ANOMER" alpha
9245#
9246loop_
9247_pdbx_chem_comp_audit.comp_id
9248_pdbx_chem_comp_audit.action_type
9249_pdbx_chem_comp_audit.date
9250_pdbx_chem_comp_audit.processing_site
9251PSV "Create component" 2009-09-10 PDBJ
9252PSV "Modify descriptor" 2011-06-04 RCSB
9253PSV "Other modification" 2019-08-12 RCSB
9254PSV "Other modification" 2019-12-19 RCSB
9255#
9256
9257
9258data_LDY
9259#
9260_chem_comp.id LDY
9261_chem_comp.name alpha-D-lyxopyranose
9262_chem_comp.type "D-saccharide, alpha linking"
9263_chem_comp.pdbx_type ATOMS
9264_chem_comp.formula "C5 H10 O5"
9265_chem_comp.mon_nstd_parent_comp_id ?
9266_chem_comp.pdbx_synonyms ?
9267_chem_comp.pdbx_formal_charge 0
9268_chem_comp.pdbx_initial_date 2008-01-09
9269_chem_comp.pdbx_modified_date 2019-12-09
9270_chem_comp.pdbx_ambiguous_flag N
9271_chem_comp.pdbx_release_status REL
9272_chem_comp.pdbx_replaced_by ?
9273_chem_comp.pdbx_replaces ?
9274_chem_comp.formula_weight 150.130
9275_chem_comp.one_letter_code ?
9276_chem_comp.three_letter_code LDY
9277_chem_comp.pdbx_model_coordinates_details ?
9278_chem_comp.pdbx_model_coordinates_missing_flag N
9279_chem_comp.pdbx_ideal_coordinates_details Corina
9280_chem_comp.pdbx_ideal_coordinates_missing_flag N
9281_chem_comp.pdbx_model_coordinates_db_code 2RI9
9282_chem_comp.pdbx_subcomponent_list ?
9283_chem_comp.pdbx_processing_site RCSB
9284#
9285loop_
9286_chem_comp_atom.comp_id
9287_chem_comp_atom.atom_id
9288_chem_comp_atom.alt_atom_id
9289_chem_comp_atom.type_symbol
9290_chem_comp_atom.charge
9291_chem_comp_atom.pdbx_align
9292_chem_comp_atom.pdbx_aromatic_flag
9293_chem_comp_atom.pdbx_leaving_atom_flag
9294_chem_comp_atom.pdbx_stereo_config
9295_chem_comp_atom.model_Cartn_x
9296_chem_comp_atom.model_Cartn_y
9297_chem_comp_atom.model_Cartn_z
9298_chem_comp_atom.pdbx_model_Cartn_x_ideal
9299_chem_comp_atom.pdbx_model_Cartn_y_ideal
9300_chem_comp_atom.pdbx_model_Cartn_z_ideal
9301_chem_comp_atom.pdbx_component_atom_id
9302_chem_comp_atom.pdbx_component_comp_id
9303_chem_comp_atom.pdbx_ordinal
9304LDY C5 C5 C 0 1 N N N 35.347 25.922 -41.913 1.232 -1.065 0.872 C5 LDY 1
9305LDY O5 O5 O 0 1 N N N 34.375 26.945 -41.599 -0.012 -1.579 0.391 O5 LDY 2
9306LDY C1 C1 C 0 1 N N S 34.310 28.018 -42.573 -1.067 -0.615 0.358 C1 LDY 3
9307LDY C2 C2 C 0 1 N N S 34.157 27.477 -44.024 -0.682 0.527 -0.586 C2 LDY 4
9308LDY O2 O2 O 0 1 N N N 34.500 28.509 -44.943 -1.710 1.520 -0.578 O2 LDY 5
9309LDY C3 C3 C 0 1 N N S 35.019 26.233 -44.333 0.635 1.150 -0.112 C3 LDY 6
9310LDY O3 O3 O 0 1 N N N 36.372 26.609 -44.543 0.456 1.717 1.187 O3 LDY 7
9311LDY C4 C4 C 0 1 N N R 34.953 25.222 -43.196 1.709 0.059 -0.052 C4 LDY 8
9312LDY O4 O4 O 0 1 N N N 33.630 24.705 -43.084 1.934 -0.462 -1.363 O4 LDY 9
9313LDY O1 O1 O 0 1 N Y N 33.174 28.783 -42.269 -2.265 -1.237 -0.110 O1 LDY 10
9314LDY H5 H5 H 0 1 N N N 35.384 25.189 -41.093 1.099 -0.675 1.881 H5 LDY 11
9315LDY H5A H5A H 0 1 N N N 36.337 26.385 -42.039 1.974 -1.864 0.885 H5A LDY 12
9316LDY H1 H1 H 0 1 N N N 35.241 28.602 -42.525 -1.230 -0.219 1.360 H1 LDY 13
9317LDY H2 H2 H 0 1 N N N 33.107 27.164 -44.126 -0.559 0.139 -1.597 H2 LDY 14
9318LDY HO2 HO2 H 0 1 N Y N 34.576 29.334 -44.479 -2.575 1.193 -0.864 HO2 LDY 15
9319LDY H3 H3 H 0 1 N N N 34.617 25.769 -45.246 0.943 1.927 -0.811 H3 LDY 16
9320LDY HO3 HO3 H 0 1 N Y N 36.537 26.693 -45.475 1.252 2.129 1.550 HO3 LDY 17
9321LDY H4 H4 H 0 1 N N N 35.638 24.385 -43.393 2.635 0.482 0.338 H4 LDY 18
9322LDY HO4 HO4 H 0 1 N Y N 33.411 24.590 -42.167 2.605 -1.159 -1.399 HO4 LDY 19
9323LDY HO1 HO1 H 0 1 N Y N 33.149 28.956 -41.335 -2.568 -1.972 0.441 HO1 LDY 20
9324#
9325loop_
9326_chem_comp_bond.comp_id
9327_chem_comp_bond.atom_id_1
9328_chem_comp_bond.atom_id_2
9329_chem_comp_bond.value_order
9330_chem_comp_bond.pdbx_aromatic_flag
9331_chem_comp_bond.pdbx_stereo_config
9332_chem_comp_bond.pdbx_ordinal
9333LDY C4 C5 SING N N 1
9334LDY C5 O5 SING N N 2
9335LDY C5 H5 SING N N 3
9336LDY C5 H5A SING N N 4
9337LDY C1 O5 SING N N 5
9338LDY C2 C1 SING N N 6
9339LDY C1 O1 SING N N 7
9340LDY C1 H1 SING N N 8
9341LDY O2 C2 SING N N 9
9342LDY C3 C2 SING N N 10
9343LDY C2 H2 SING N N 11
9344LDY O2 HO2 SING N N 12
9345LDY O3 C3 SING N N 13
9346LDY C3 C4 SING N N 14
9347LDY C3 H3 SING N N 15
9348LDY O3 HO3 SING N N 16
9349LDY C4 O4 SING N N 17
9350LDY C4 H4 SING N N 18
9351LDY O4 HO4 SING N N 19
9352LDY O1 HO1 SING N N 20
9353#
9354loop_
9355_pdbx_chem_comp_descriptor.comp_id
9356_pdbx_chem_comp_descriptor.type
9357_pdbx_chem_comp_descriptor.program
9358_pdbx_chem_comp_descriptor.program_version
9359_pdbx_chem_comp_descriptor.descriptor
9360LDY SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
9361LDY SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O"
9362LDY SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
9363LDY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O"
9364LDY SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
9365LDY InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1"
9366LDY InChIKey InChI 1.03 SRBFZHDQGSBBOR-STGXQOJASA-N
9367#
9368loop_
9369_pdbx_chem_comp_identifier.comp_id
9370_pdbx_chem_comp_identifier.type
9371_pdbx_chem_comp_identifier.program
9372_pdbx_chem_comp_identifier.program_version
9373_pdbx_chem_comp_identifier.identifier
9374LDY "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-lyxopyranose
9375LDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5R)-oxane-2,3,4,5-tetrol"
9376LDY "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DLyxpa
9377LDY "COMMON NAME" GMML 1.0 a-D-lyxopyranose
9378LDY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Lyxp
9379LDY "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Lyx
9380#
9381loop_
9382_pdbx_chem_comp_feature.comp_id
9383_pdbx_chem_comp_feature.source
9384_pdbx_chem_comp_feature.type
9385_pdbx_chem_comp_feature.value
9386LDY PDB "CARBOHYDRATE ISOMER" D
9387LDY PDB "CARBOHYDRATE RING" pyranose
9388LDY PDB "CARBOHYDRATE ANOMER" alpha
9389#
9390loop_
9391_pdbx_chem_comp_audit.comp_id
9392_pdbx_chem_comp_audit.action_type
9393_pdbx_chem_comp_audit.date
9394_pdbx_chem_comp_audit.processing_site
9395LDY "Create component" 2008-01-09 RCSB
9396LDY "Modify descriptor" 2011-06-04 RCSB
9397LDY "Other modification" 2019-08-12 RCSB
9398LDY "Other modification" 2019-12-19 RCSB
9399#
9400
9401
9402data_ASN_LL
9403#
9404_chem_comp.id ASN_LL
9405_chem_comp.name "L-ASPARAGINE - LINKING EMBEDDED FRAGMENT"
9406_chem_comp.type "L-PEPTIDE LINKING"
9407_chem_comp.pdbx_type ATOMP
9408_chem_comp.formula "C4 H6 N2 O2"
9409_chem_comp.mon_nstd_parent_comp_id ASN
9410_chem_comp.pdbx_synonyms ?
9411_chem_comp.pdbx_formal_charge -2
9412_chem_comp.pdbx_initial_date 2006-12-20
9413_chem_comp.pdbx_modified_date 2008-04-15
9414_chem_comp.pdbx_ambiguous_flag N
9415_chem_comp.pdbx_release_status REL
9416_chem_comp.pdbx_replaced_by ?
9417_chem_comp.pdbx_replaces ?
9418_chem_comp.formula_weight 114.103
9419_chem_comp.one_letter_code N
9420_chem_comp.three_letter_code ASN
9421_chem_comp.pdbx_model_coordinates_details ?
9422_chem_comp.pdbx_model_coordinates_missing_flag N
9423_chem_comp.pdbx_ideal_coordinates_details Corina
9424_chem_comp.pdbx_ideal_coordinates_missing_flag N
9425_chem_comp.pdbx_model_coordinates_db_code ?
9426_chem_comp.pdbx_processing_site ?
9427#
9428loop_
9429_chem_comp_atom.comp_id
9430_chem_comp_atom.atom_id
9431_chem_comp_atom.alt_atom_id
9432_chem_comp_atom.type_symbol
9433_chem_comp_atom.charge
9434_chem_comp_atom.pdbx_align
9435_chem_comp_atom.pdbx_aromatic_flag
9436_chem_comp_atom.pdbx_leaving_atom_flag
9437_chem_comp_atom.pdbx_stereo_config
9438_chem_comp_atom.model_Cartn_x
9439_chem_comp_atom.model_Cartn_y
9440_chem_comp_atom.model_Cartn_z
9441_chem_comp_atom.pdbx_model_Cartn_x_ideal
9442_chem_comp_atom.pdbx_model_Cartn_y_ideal
9443_chem_comp_atom.pdbx_model_Cartn_z_ideal
9444_chem_comp_atom.pdbx_ordinal
9445ASN_LL N N N -1 1 N N N 15.295 16.641 19.776 0.832 1.249 -0.692 1
9446ASN_LL CA CA C 0 1 N N S 15.702 17.913 20.397 0.803 0.068 0.181 2
9447ASN_LL C C C -1 1 N N N 14.630 18.500 21.234 2.082 -0.712 0.014 3
9448ASN_LL O O O 0 1 N N N 14.949 19.152 22.234 3.143 -0.192 0.262 4
9449ASN_LL CB CB C 0 1 N N N 16.088 18.882 19.297 -0.387 -0.817 -0.197 5
9450ASN_LL CG CG C 0 1 N N N 17.262 18.512 18.462 -1.671 -0.080 0.086 6
9451ASN_LL OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 -1.637 1.042 0.546 7
9452ASN_LL ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 -2.856 -0.668 -0.170 8
9453ASN_LL H H H 0 1 N N N 15.203 16.766 18.788 0.923 0.980 -1.660 9
9454ASN_LL HA HA H 0 1 N N N 16.555 17.716 21.063 0.704 0.385 1.219 10
9455ASN_LL HB2 1HB H 0 1 N N N 15.224 18.966 18.622 -0.335 -1.062 -1.258 11
9456ASN_LL HB3 2HB H 0 1 N N N 16.375 19.811 19.812 -0.358 -1.735 0.390 12
9457ASN_LL HD21 1HD2 H 0 0 N N N 16.497 19.787 17.201 -2.883 -1.565 -0.537 13
9458ASN_LL HD22 2HD2 H 0 0 N N N 17.988 19.060 16.585 -3.682 -0.194 0.012 14
9459#
9460loop_
9461_chem_comp_bond.comp_id
9462_chem_comp_bond.atom_id_1
9463_chem_comp_bond.atom_id_2
9464_chem_comp_bond.value_order
9465_chem_comp_bond.pdbx_aromatic_flag
9466_chem_comp_bond.pdbx_stereo_config
9467_chem_comp_bond.pdbx_ordinal
9468ASN_LL N CA SING N N 1
9469ASN_LL N H SING N N 2
9470ASN_LL CA C SING N N 3
9471ASN_LL CA CB SING N N 4
9472ASN_LL CA HA SING N N 5
9473ASN_LL C O DOUB N N 6
9474ASN_LL CB CG SING N N 7
9475ASN_LL CB HB2 SING N N 8
9476ASN_LL CB HB3 SING N N 9
9477ASN_LL CG OD1 DOUB N N 10
9478ASN_LL CG ND2 SING N N 11
9479ASN_LL ND2 HD21 SING N N 12
9480ASN_LL ND2 HD22 SING N N 13
9481#
9482loop_
9483_pdbx_chem_comp_descriptor.comp_id
9484_pdbx_chem_comp_descriptor.type
9485_pdbx_chem_comp_descriptor.program
9486_pdbx_chem_comp_descriptor.program_version
9487_pdbx_chem_comp_descriptor.descriptor
9488ASN_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CC(=O)N
9489ASN_LL InChI InChI 1.01 InChI=1/C4H6N2O2/c5-3(2-7)1-4(6)8/h3,5H,1H2,(H2,6,8)/q-2/t3-/m0/s1
9490ASN_LL SMILES_CANONICAL CACTVS 3.341 NC(=O)C[C@H]([NH-])[C-]=O
9491ASN_LL SMILES CACTVS 3.341 NC(=O)C[CH]([NH-])[C-]=O
9492ASN_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH-])C(=O)N
9493ASN_LL SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH-])C(=O)N
9494#
9495loop_
9496_pdbx_chem_comp_identifier.comp_id
9497_pdbx_chem_comp_identifier.type
9498_pdbx_chem_comp_identifier.program
9499_pdbx_chem_comp_identifier.program_version
9500_pdbx_chem_comp_identifier.identifier
9501ASN_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(2-amino-2-oxoethyl)-2-oxoethan-2-idyl]azanide
9502ASN_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-amino-1,4-dioxo-butan-2-yl]azanide
9503#
9504
9505
9506data_MAN
9507#
9508_chem_comp.id MAN
9509_chem_comp.name ALPHA-D-MANNOSE
9510_chem_comp.type "D-saccharide, alpha linking"
9511_chem_comp.pdbx_type ATOMS
9512_chem_comp.formula "C6 H12 O6"
9513_chem_comp.mon_nstd_parent_comp_id ?
9514_chem_comp.pdbx_synonyms ?
9515_chem_comp.pdbx_formal_charge 0
9516_chem_comp.pdbx_initial_date 1999-07-08
9517_chem_comp.pdbx_modified_date 2019-12-09
9518_chem_comp.pdbx_ambiguous_flag N
9519_chem_comp.pdbx_release_status REL
9520_chem_comp.pdbx_replaced_by ?
9521_chem_comp.pdbx_replaces ?
9522_chem_comp.formula_weight 180.156
9523_chem_comp.one_letter_code ?
9524_chem_comp.three_letter_code MAN
9525_chem_comp.pdbx_model_coordinates_details ?
9526_chem_comp.pdbx_model_coordinates_missing_flag N
9527_chem_comp.pdbx_ideal_coordinates_details ?
9528_chem_comp.pdbx_ideal_coordinates_missing_flag N
9529_chem_comp.pdbx_model_coordinates_db_code 1GPZ
9530_chem_comp.pdbx_subcomponent_list ?
9531_chem_comp.pdbx_processing_site RCSB
9532#
9533loop_
9534_chem_comp_atom.comp_id
9535_chem_comp_atom.atom_id
9536_chem_comp_atom.alt_atom_id
9537_chem_comp_atom.type_symbol
9538_chem_comp_atom.charge
9539_chem_comp_atom.pdbx_align
9540_chem_comp_atom.pdbx_aromatic_flag
9541_chem_comp_atom.pdbx_leaving_atom_flag
9542_chem_comp_atom.pdbx_stereo_config
9543_chem_comp_atom.model_Cartn_x
9544_chem_comp_atom.model_Cartn_y
9545_chem_comp_atom.model_Cartn_z
9546_chem_comp_atom.pdbx_model_Cartn_x_ideal
9547_chem_comp_atom.pdbx_model_Cartn_y_ideal
9548_chem_comp_atom.pdbx_model_Cartn_z_ideal
9549_chem_comp_atom.pdbx_component_atom_id
9550_chem_comp_atom.pdbx_component_comp_id
9551_chem_comp_atom.pdbx_ordinal
9552MAN C1 C1 C 0 1 N N S 99.738 -29.415 24.222 -1.692 -0.156 -0.316 C1 MAN 1
9553MAN C2 C2 C 0 1 N N S 101.239 -29.305 24.564 -0.878 0.091 -1.588 C2 MAN 2
9554MAN C3 C3 C 0 1 N N S 102.016 -28.461 23.551 0.535 -0.467 -1.391 C3 MAN 3
9555MAN C4 C4 C 0 1 N N S 101.699 -28.940 22.129 1.126 0.134 -0.111 C4 MAN 4
9556MAN C5 C5 C 0 1 N N R 100.197 -28.798 21.881 0.160 -0.117 1.048 C5 MAN 5
9557MAN C6 C6 C 0 1 N N N 99.829 -29.254 20.463 0.757 0.448 2.339 C6 MAN 6
9558MAN O1 O1 O 0 1 N Y N 99.000 -28.349 24.713 -1.735 -1.558 -0.046 O1 MAN 7
9559MAN O2 O2 O 0 1 N N N 101.809 -30.606 24.635 -0.808 1.494 -1.845 O2 MAN 8
9560MAN O3 O3 O 0 1 N N N 103.406 -28.578 23.812 1.350 -0.113 -2.511 O3 MAN 9
9561MAN O4 O4 O 0 1 N N N 102.419 -28.180 21.167 2.384 -0.482 0.170 O4 MAN 10
9562MAN O5 O5 O 0 1 N N N 99.454 -29.636 22.812 -1.087 0.520 0.784 O5 MAN 11
9563MAN O6 O6 O 0 1 N N N 98.821 -28.437 19.876 -0.142 0.211 3.423 O6 MAN 12
9564MAN H1 H1 H 0 1 N N N 99.408 -30.340 24.750 -2.707 0.216 -0.457 H1 MAN 13
9565MAN H2 H2 H 0 1 N N N 101.314 -28.790 25.550 -1.354 -0.410 -2.430 H2 MAN 14
9566MAN H3 H3 H 0 1 N N N 101.716 -27.391 23.643 0.491 -1.552 -1.300 H3 MAN 15
9567MAN H4 H4 H 0 1 N N N 102.004 -30.007 22.028 1.267 1.207 -0.244 H4 MAN 16
9568MAN H5 H5 H 0 1 N N N 99.938 -27.722 22.018 0.002 -1.189 1.162 H5 MAN 17
9569MAN H61 1H6 H 0 1 N N N 100.731 -29.309 19.811 0.915 1.521 2.226 H61 MAN 18
9570MAN H62 2H6 H 0 1 N N N 99.533 -30.329 20.450 1.710 -0.039 2.543 H62 MAN 19
9571MAN HO1 HO1 H 0 1 N Y N 98.076 -28.416 24.502 -2.260 -1.672 0.757 HO1 MAN 20
9572MAN HO2 HO2 H 0 1 N Y N 102.732 -30.538 24.845 -1.717 1.804 -1.955 HO2 MAN 21
9573MAN HO3 HO3 H 0 1 N Y N 103.888 -28.054 23.183 0.934 -0.501 -3.293 HO3 MAN 22
9574MAN HO4 HO4 H 0 1 N Y N 102.222 -28.476 20.286 2.958 -0.305 -0.587 HO4 MAN 23
9575MAN HO6 HO6 H 0 1 N Y N 98.593 -28.719 18.998 0.270 0.582 4.215 HO6 MAN 24
9576#
9577loop_
9578_chem_comp_bond.comp_id
9579_chem_comp_bond.atom_id_1
9580_chem_comp_bond.atom_id_2
9581_chem_comp_bond.value_order
9582_chem_comp_bond.pdbx_aromatic_flag
9583_chem_comp_bond.pdbx_stereo_config
9584_chem_comp_bond.pdbx_ordinal
9585MAN C1 C2 SING N N 1
9586MAN C1 O1 SING N N 2
9587MAN C1 O5 SING N N 3
9588MAN C1 H1 SING N N 4
9589MAN C2 C3 SING N N 5
9590MAN C2 O2 SING N N 6
9591MAN C2 H2 SING N N 7
9592MAN C3 C4 SING N N 8
9593MAN C3 O3 SING N N 9
9594MAN C3 H3 SING N N 10
9595MAN C4 C5 SING N N 11
9596MAN C4 O4 SING N N 12
9597MAN C4 H4 SING N N 13
9598MAN C5 C6 SING N N 14
9599MAN C5 O5 SING N N 15
9600MAN C5 H5 SING N N 16
9601MAN C6 O6 SING N N 17
9602MAN C6 H61 SING N N 18
9603MAN C6 H62 SING N N 19
9604MAN O1 HO1 SING N N 20
9605MAN O2 HO2 SING N N 21
9606MAN O3 HO3 SING N N 22
9607MAN O4 HO4 SING N N 23
9608MAN O6 HO6 SING N N 24
9609#
9610loop_
9611_pdbx_chem_comp_descriptor.comp_id
9612_pdbx_chem_comp_descriptor.type
9613_pdbx_chem_comp_descriptor.program
9614_pdbx_chem_comp_descriptor.program_version
9615_pdbx_chem_comp_descriptor.descriptor
9616MAN SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
9617MAN SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"
9618MAN SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
9619MAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O"
9620MAN SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
9621MAN InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1"
9622MAN InChIKey InChI 1.03 WQZGKKKJIJFFOK-PQMKYFCFSA-N
9623#
9624loop_
9625_pdbx_chem_comp_identifier.comp_id
9626_pdbx_chem_comp_identifier.type
9627_pdbx_chem_comp_identifier.program
9628_pdbx_chem_comp_identifier.program_version
9629_pdbx_chem_comp_identifier.identifier
9630MAN "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-mannopyranose
9631MAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
9632MAN "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpa
9633MAN "COMMON NAME" GMML 1.0 a-D-mannopyranose
9634MAN "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Manp
9635MAN "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Man
9636#
9637loop_
9638_pdbx_chem_comp_feature.comp_id
9639_pdbx_chem_comp_feature.source
9640_pdbx_chem_comp_feature.type
9641_pdbx_chem_comp_feature.value
9642MAN PDB "CARBOHYDRATE ISOMER" D
9643MAN PDB "CARBOHYDRATE RING" pyranose
9644MAN PDB "CARBOHYDRATE ANOMER" alpha
9645#
9646loop_
9647_pdbx_chem_comp_audit.comp_id
9648_pdbx_chem_comp_audit.action_type
9649_pdbx_chem_comp_audit.date
9650_pdbx_chem_comp_audit.processing_site
9651MAN "Create component" 1999-07-08 RCSB
9652MAN "Modify descriptor" 2011-06-04 RCSB
9653MAN "Other modification" 2019-08-12 RCSB
9654MAN "Other modification" 2019-12-19 RCSB
9655#
9656
9657
9658data_ARG_LFZW
9659#
9660_chem_comp.id ARG_LFZW
9661_chem_comp.name "L-ARGININE FREE ZWITTERION"
9662_chem_comp.type "L-PEPTIDE LINKING"
9663_chem_comp.pdbx_type ATOMP
9664_chem_comp.formula "C6 H15 N4 O2"
9665_chem_comp.mon_nstd_parent_comp_id ARG
9666_chem_comp.pdbx_synonyms ?
9667_chem_comp.pdbx_formal_charge 1
9668_chem_comp.pdbx_initial_date 2006-12-20
9669_chem_comp.pdbx_modified_date 2008-04-15
9670_chem_comp.pdbx_ambiguous_flag N
9671_chem_comp.pdbx_release_status REL
9672_chem_comp.pdbx_replaced_by ?
9673_chem_comp.pdbx_replaces ?
9674_chem_comp.formula_weight 175.209
9675_chem_comp.one_letter_code R
9676_chem_comp.three_letter_code ARG
9677_chem_comp.pdbx_model_coordinates_details ?
9678_chem_comp.pdbx_model_coordinates_missing_flag N
9679_chem_comp.pdbx_ideal_coordinates_details Corina
9680_chem_comp.pdbx_ideal_coordinates_missing_flag N
9681_chem_comp.pdbx_model_coordinates_db_code ?
9682_chem_comp.pdbx_processing_site ?
9683#
9684loop_
9685_chem_comp_atom.comp_id
9686_chem_comp_atom.atom_id
9687_chem_comp_atom.alt_atom_id
9688_chem_comp_atom.type_symbol
9689_chem_comp_atom.charge
9690_chem_comp_atom.pdbx_align
9691_chem_comp_atom.pdbx_aromatic_flag
9692_chem_comp_atom.pdbx_leaving_atom_flag
9693_chem_comp_atom.pdbx_stereo_config
9694_chem_comp_atom.model_Cartn_x
9695_chem_comp_atom.model_Cartn_y
9696_chem_comp_atom.model_Cartn_z
9697_chem_comp_atom.pdbx_model_Cartn_x_ideal
9698_chem_comp_atom.pdbx_model_Cartn_y_ideal
9699_chem_comp_atom.pdbx_model_Cartn_z_ideal
9700_chem_comp_atom.pdbx_ordinal
9701ARG_LFZW N N N 1 1 N N N 69.812 14.685 89.810 -2.364 1.710 0.348 1
9702ARG_LFZW CA CA C 0 1 N N S 70.052 14.573 91.280 -2.284 0.438 -0.381 2
9703ARG_LFZW C C C 0 1 N N N 71.542 14.389 91.604 -3.515 -0.384 -0.093 3
9704ARG_LFZW O O O 0 1 N N N 72.354 14.342 90.659 -3.737 -1.395 -0.737 4
9705ARG_LFZW CB CB C 0 1 N N N 69.227 13.419 91.854 -1.041 -0.332 0.069 5
9706ARG_LFZW CG CG C 0 1 N N N 67.722 13.607 91.686 0.214 0.445 -0.336 6
9707ARG_LFZW CD CD C 0 1 N N N 66.952 12.344 92.045 1.457 -0.324 0.115 7
9708ARG_LFZW NE NE N 0 1 N N N 67.307 11.224 91.178 2.658 0.420 -0.273 8
9709ARG_LFZW CZ CZ C 0 1 N N N 66.932 9.966 91.380 3.897 -0.077 0.027 9
9710ARG_LFZW NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 4.011 -1.237 0.671 10
9711ARG_LFZW NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 4.989 0.600 -0.326 11
9712ARG_LFZW OXT OXT O -1 1 N Y N 71.901 14.320 92.798 -4.287 -0.038 0.785 12
9713ARG_LFZW HA HA H 0 1 N N N 69.733 15.515 91.750 -2.222 0.635 -1.451 13
9714ARG_LFZW HB2 1HB H 0 1 N N N 69.518 12.496 91.331 -1.060 -0.452 1.152 14
9715ARG_LFZW HB3 2HB H 0 1 N N N 69.432 13.376 92.934 -1.029 -1.313 -0.405 15
9716ARG_LFZW HG2 1HG H 0 1 N N N 67.392 14.422 92.348 0.233 0.565 -1.419 16
9717ARG_LFZW HG3 2HG H 0 1 N N N 67.521 13.844 90.631 0.202 1.427 0.139 17
9718ARG_LFZW HD2 1HD H 0 1 N N N 67.187 12.072 93.085 1.438 -0.444 1.198 18
9719ARG_LFZW HD3 2HD H 0 1 N N N 65.879 12.549 91.916 1.469 -1.305 -0.360 19
9720ARG_LFZW HE HE H 0 1 N N N 67.872 11.418 90.376 2.575 1.265 -0.742 20
9721ARG_LFZW HH11 1HH1 H 0 0 N N N 65.980 8.670 92.434 3.216 -1.730 0.927 21
9722ARG_LFZW HH12 2HH1 H 0 0 N N N 65.846 10.305 93.101 4.890 -1.589 0.883 22
9723ARG_LFZW HH21 1HH2 H 0 0 N N N 67.914 9.398 89.827 5.867 0.247 -0.113 23
9724ARG_LFZW HH22 2HH2 H 0 0 N N N 67.116 8.046 90.645 4.906 1.445 -0.795 24
9725ARG_LFZW H1 H1 H 0 1 N N N 68.828 14.710 89.633 -1.540 2.260 0.155 25
9726ARG_LFZW H2 H2 H 0 1 N N N 70.234 15.524 89.467 -3.184 2.217 0.051 26
9727ARG_LFZW H3 H3 H 0 1 N N N 70.214 13.896 89.346 -2.422 1.527 1.339 27
9728#
9729loop_
9730_chem_comp_bond.comp_id
9731_chem_comp_bond.atom_id_1
9732_chem_comp_bond.atom_id_2
9733_chem_comp_bond.value_order
9734_chem_comp_bond.pdbx_aromatic_flag
9735_chem_comp_bond.pdbx_stereo_config
9736_chem_comp_bond.pdbx_ordinal
9737ARG_LFZW N CA SING N N 1
9738ARG_LFZW CA C SING N N 2
9739ARG_LFZW CA CB SING N N 3
9740ARG_LFZW CA HA SING N N 4
9741ARG_LFZW C O DOUB N N 5
9742ARG_LFZW C OXT SING N N 6
9743ARG_LFZW CB CG SING N N 7
9744ARG_LFZW CB HB2 SING N N 8
9745ARG_LFZW CB HB3 SING N N 9
9746ARG_LFZW CG CD SING N N 10
9747ARG_LFZW CG HG2 SING N N 11
9748ARG_LFZW CG HG3 SING N N 12
9749ARG_LFZW CD NE SING N N 13
9750ARG_LFZW CD HD2 SING N N 14
9751ARG_LFZW CD HD3 SING N N 15
9752ARG_LFZW NE CZ SING N N 16
9753ARG_LFZW NE HE SING N N 17
9754ARG_LFZW CZ NH1 SING N N 18
9755ARG_LFZW CZ NH2 DOUB N N 19
9756ARG_LFZW NH1 HH11 SING N N 20
9757ARG_LFZW NH1 HH12 SING N N 21
9758ARG_LFZW NH2 HH21 SING N N 22
9759ARG_LFZW NH2 HH22 SING N N 23
9760ARG_LFZW H1 N SING N N 24
9761ARG_LFZW H2 N SING N N 25
9762ARG_LFZW H3 N SING N N 26
9763#
9764loop_
9765_pdbx_chem_comp_descriptor.comp_id
9766_pdbx_chem_comp_descriptor.type
9767_pdbx_chem_comp_descriptor.program
9768_pdbx_chem_comp_descriptor.program_version
9769_pdbx_chem_comp_descriptor.descriptor
9770ARG_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C(CCCNC(\N)=[NH2+])[NH3+]
9771ARG_LFZW InChI InChI 1.01 InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
9772ARG_LFZW SMILES_CANONICAL CACTVS 3.341 NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O
9773ARG_LFZW SMILES CACTVS 3.341 NC(=[NH2+])NCCC[CH]([NH3+])C([O-])=O
9774ARG_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N
9775ARG_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C(CC(C(=O)[O-])[NH3+])CNC(=[NH2+])N
9776#
9777loop_
9778_pdbx_chem_comp_identifier.comp_id
9779_pdbx_chem_comp_identifier.type
9780_pdbx_chem_comp_identifier.program
9781_pdbx_chem_comp_identifier.program_version
9782_pdbx_chem_comp_identifier.identifier
9783ARG_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-5-{[amino(iminio)methyl]amino}-2-ammoniopentanoate
9784ARG_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azaniumyl-pentanoate
9785#
9786
9787
9788data_RAM
9789#
9790_chem_comp.id RAM
9791_chem_comp.name ALPHA-L-RHAMNOSE
9792_chem_comp.type "L-saccharide, alpha linking"
9793_chem_comp.pdbx_type ATOMS
9794_chem_comp.formula "C6 H12 O5"
9795_chem_comp.mon_nstd_parent_comp_id ?
9796_chem_comp.pdbx_synonyms ?
9797_chem_comp.pdbx_formal_charge 0
9798_chem_comp.pdbx_initial_date 1999-07-08
9799_chem_comp.pdbx_modified_date 2019-12-09
9800_chem_comp.pdbx_ambiguous_flag N
9801_chem_comp.pdbx_release_status REL
9802_chem_comp.pdbx_replaced_by ?
9803_chem_comp.pdbx_replaces ?
9804_chem_comp.formula_weight 164.156
9805_chem_comp.one_letter_code ?
9806_chem_comp.three_letter_code RAM
9807_chem_comp.pdbx_model_coordinates_details ?
9808_chem_comp.pdbx_model_coordinates_missing_flag N
9809_chem_comp.pdbx_ideal_coordinates_details ?
9810_chem_comp.pdbx_ideal_coordinates_missing_flag N
9811_chem_comp.pdbx_model_coordinates_db_code 1TYU
9812_chem_comp.pdbx_subcomponent_list ?
9813_chem_comp.pdbx_processing_site EBI
9814#
9815loop_
9816_chem_comp_atom.comp_id
9817_chem_comp_atom.atom_id
9818_chem_comp_atom.alt_atom_id
9819_chem_comp_atom.type_symbol
9820_chem_comp_atom.charge
9821_chem_comp_atom.pdbx_align
9822_chem_comp_atom.pdbx_aromatic_flag
9823_chem_comp_atom.pdbx_leaving_atom_flag
9824_chem_comp_atom.pdbx_stereo_config
9825_chem_comp_atom.model_Cartn_x
9826_chem_comp_atom.model_Cartn_y
9827_chem_comp_atom.model_Cartn_z
9828_chem_comp_atom.pdbx_model_Cartn_x_ideal
9829_chem_comp_atom.pdbx_model_Cartn_y_ideal
9830_chem_comp_atom.pdbx_model_Cartn_z_ideal
9831_chem_comp_atom.pdbx_component_atom_id
9832_chem_comp_atom.pdbx_component_comp_id
9833_chem_comp_atom.pdbx_ordinal
9834RAM C1 C1 C 0 1 N N R 75.743 60.310 96.718 1.623 -0.117 -0.520 C1 RAM 1
9835RAM C2 C2 C 0 1 N N R 76.964 59.401 96.820 0.441 0.039 -1.479 C2 RAM 2
9836RAM C3 C3 C 0 1 N N R 76.653 57.972 96.379 -0.820 -0.518 -0.811 C3 RAM 3
9837RAM C4 C4 C 0 1 N N R 75.279 57.500 96.935 -0.992 0.158 0.552 C4 RAM 4
9838RAM C5 C5 C 0 1 N N S 74.781 58.441 97.981 0.298 -0.008 1.358 C5 RAM 5
9839RAM C6 C6 C 0 1 N N N 73.434 58.022 98.549 0.124 0.634 2.736 C6 RAM 6
9840RAM O1 O1 O 0 1 N Y N 76.129 61.497 97.319 1.791 -1.499 -0.197 O1 RAM 7
9841RAM O2 O2 O 0 1 N N N 78.029 59.952 96.047 0.252 1.422 -1.782 O2 RAM 8
9842RAM O3 O3 O 0 1 N N N 76.721 57.790 94.986 -1.958 -0.245 -1.632 O3 RAM 9
9843RAM O4 O4 O 0 1 N N N 75.400 56.217 97.537 -2.077 -0.450 1.255 O4 RAM 10
9844RAM O5 O5 O 0 1 N N N 74.618 59.796 97.449 1.378 0.622 0.673 O5 RAM 11
9845RAM H1 H1 H 0 1 N N N 75.430 60.412 95.652 2.529 0.254 -0.998 H1 RAM 12
9846RAM H2 H2 H 0 1 N N N 77.271 59.345 97.890 0.641 -0.511 -2.398 H2 RAM 13
9847RAM H3 H3 H 0 1 N N N 77.455 57.333 96.816 -0.717 -1.595 -0.676 H3 RAM 14
9848RAM H4 H4 H 0 1 N N N 74.568 57.464 96.076 -1.199 1.219 0.409 H4 RAM 15
9849RAM H5 H5 H 0 1 N N N 75.553 58.418 98.784 0.515 -1.069 1.478 H5 RAM 16
9850RAM H61 1H6 H 0 1 N N N 73.062 58.725 99.330 1.042 0.513 3.311 H61 RAM 17
9851RAM H62 2H6 H 0 1 N N N 72.680 57.889 97.737 -0.092 1.695 2.617 H62 RAM 18
9852RAM H63 3H6 H 0 1 N N N 73.469 56.976 98.934 -0.699 0.151 3.261 H63 RAM 19
9853RAM HO1 HO1 H 0 1 N Y N 75.368 62.063 97.255 2.547 -1.556 0.403 HO1 RAM 20
9854RAM HO2 HO2 H 0 1 N Y N 78.789 59.386 96.110 1.070 1.733 -2.194 HO2 RAM 21
9855RAM HO3 HO3 H 0 1 N Y N 76.527 56.901 94.711 -1.800 -0.679 -2.482 HO3 RAM 22
9856RAM HO4 HO4 H 0 1 N Y N 74.560 55.928 97.876 -2.149 0.005 2.106 HO4 RAM 23
9857#
9858loop_
9859_chem_comp_bond.comp_id
9860_chem_comp_bond.atom_id_1
9861_chem_comp_bond.atom_id_2
9862_chem_comp_bond.value_order
9863_chem_comp_bond.pdbx_aromatic_flag
9864_chem_comp_bond.pdbx_stereo_config
9865_chem_comp_bond.pdbx_ordinal
9866RAM C1 C2 SING N N 1
9867RAM C1 O1 SING N N 2
9868RAM C1 O5 SING N N 3
9869RAM C1 H1 SING N N 4
9870RAM C2 C3 SING N N 5
9871RAM C2 O2 SING N N 6
9872RAM C2 H2 SING N N 7
9873RAM C3 C4 SING N N 8
9874RAM C3 O3 SING N N 9
9875RAM C3 H3 SING N N 10
9876RAM C4 C5 SING N N 11
9877RAM C4 O4 SING N N 12
9878RAM C4 H4 SING N N 13
9879RAM C5 C6 SING N N 14
9880RAM C5 O5 SING N N 15
9881RAM C5 H5 SING N N 16
9882RAM C6 H61 SING N N 17
9883RAM C6 H62 SING N N 18
9884RAM C6 H63 SING N N 19
9885RAM O1 HO1 SING N N 20
9886RAM O2 HO2 SING N N 21
9887RAM O3 HO3 SING N N 22
9888RAM O4 HO4 SING N N 23
9889#
9890loop_
9891_pdbx_chem_comp_descriptor.comp_id
9892_pdbx_chem_comp_descriptor.type
9893_pdbx_chem_comp_descriptor.program
9894_pdbx_chem_comp_descriptor.program_version
9895_pdbx_chem_comp_descriptor.descriptor
9896RAM SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C"
9897RAM SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O"
9898RAM SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
9899RAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O"
9900RAM SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)O"
9901RAM InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1"
9902RAM InChIKey InChI 1.03 SHZGCJCMOBCMKK-HGVZOGFYSA-N
9903#
9904loop_
9905_pdbx_chem_comp_identifier.comp_id
9906_pdbx_chem_comp_identifier.type
9907_pdbx_chem_comp_identifier.program
9908_pdbx_chem_comp_identifier.program_version
9909_pdbx_chem_comp_identifier.identifier
9910RAM "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-alpha-L-mannopyranose
9911RAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol"
9912RAM "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRhapa
9913RAM "COMMON NAME" GMML 1.0 a-L-rhamnopyranose
9914RAM "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Rhap
9915RAM "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rha
9916#
9917loop_
9918_pdbx_chem_comp_feature.comp_id
9919_pdbx_chem_comp_feature.source
9920_pdbx_chem_comp_feature.type
9921_pdbx_chem_comp_feature.value
9922RAM PDB "CARBOHYDRATE ISOMER" L
9923RAM PDB "CARBOHYDRATE RING" pyranose
9924RAM PDB "CARBOHYDRATE ANOMER" alpha
9925#
9926loop_
9927_pdbx_chem_comp_audit.comp_id
9928_pdbx_chem_comp_audit.action_type
9929_pdbx_chem_comp_audit.date
9930_pdbx_chem_comp_audit.processing_site
9931RAM "Create component" 1999-07-08 EBI
9932RAM "Modify descriptor" 2011-06-04 RCSB
9933RAM "Other modification" 2019-08-12 RCSB
9934RAM "Other modification" 2019-12-19 RCSB
9935#
9936
9937
9938data_M3L
9939#
9940_chem_comp.id M3L
9941_chem_comp.name N-TRIMETHYLLYSINE
9942_chem_comp.type "L-PEPTIDE LINKING"
9943_chem_comp.pdbx_type ATOMP
9944_chem_comp.formula "C9 H21 N2 O2"
9945_chem_comp.mon_nstd_parent_comp_id LYS
9946_chem_comp.pdbx_synonyms ?
9947_chem_comp.pdbx_formal_charge 1
9948_chem_comp.pdbx_initial_date 1999-07-08
9949_chem_comp.pdbx_modified_date 2011-06-04
9950_chem_comp.pdbx_ambiguous_flag N
9951_chem_comp.pdbx_release_status REL
9952_chem_comp.pdbx_replaced_by ?
9953_chem_comp.pdbx_replaces ?
9954_chem_comp.formula_weight 189.275
9955_chem_comp.one_letter_code K
9956_chem_comp.three_letter_code M3L
9957_chem_comp.pdbx_model_coordinates_details ?
9958_chem_comp.pdbx_model_coordinates_missing_flag N
9959_chem_comp.pdbx_ideal_coordinates_details ?
9960_chem_comp.pdbx_ideal_coordinates_missing_flag N
9961_chem_comp.pdbx_model_coordinates_db_code 1IRV
9962_chem_comp.pdbx_subcomponent_list ?
9963_chem_comp.pdbx_processing_site RCSB
9964#
9965loop_
9966_chem_comp_atom.comp_id
9967_chem_comp_atom.atom_id
9968_chem_comp_atom.alt_atom_id
9969_chem_comp_atom.type_symbol
9970_chem_comp_atom.charge
9971_chem_comp_atom.pdbx_align
9972_chem_comp_atom.pdbx_aromatic_flag
9973_chem_comp_atom.pdbx_leaving_atom_flag
9974_chem_comp_atom.pdbx_stereo_config
9975_chem_comp_atom.model_Cartn_x
9976_chem_comp_atom.model_Cartn_y
9977_chem_comp_atom.model_Cartn_z
9978_chem_comp_atom.pdbx_model_Cartn_x_ideal
9979_chem_comp_atom.pdbx_model_Cartn_y_ideal
9980_chem_comp_atom.pdbx_model_Cartn_z_ideal
9981_chem_comp_atom.pdbx_component_atom_id
9982_chem_comp_atom.pdbx_component_comp_id
9983_chem_comp_atom.pdbx_ordinal
9984M3L N N N 0 1 N N N -2.814 12.539 13.256 2.673 -1.806 -0.237 N M3L 1
9985M3L CA CA C 0 1 N N S -3.102 11.614 14.365 2.588 -0.365 -0.509 CA M3L 2
9986M3L CB CB C 0 1 N N N -4.189 12.119 15.335 1.322 0.202 0.136 CB M3L 3
9987M3L CG CG C 0 1 N N N -3.880 13.549 15.831 0.090 -0.410 -0.535 CG M3L 4
9988M3L CD CD C 0 1 N N N -4.441 13.558 17.321 -1.176 0.157 0.110 CD M3L 5
9989M3L CE CE C 0 1 N N N -3.694 14.657 18.071 -2.408 -0.455 -0.560 CE M3L 6
9990M3L NZ NZ N 1 1 N N N -4.572 15.283 19.112 -3.623 0.090 0.059 NZ M3L 7
9991M3L C C C 0 1 N N N -3.379 10.187 13.922 3.798 0.327 0.065 C M3L 8
9992M3L O O O 0 1 N N N -3.248 9.276 14.755 4.447 -0.211 0.930 O M3L 9
9993M3L OXT OXT O 0 1 N Y N -3.767 10.077 12.705 4.153 1.541 -0.384 OXT M3L 10
9994M3L CM1 CM1 C 0 1 N N N -4.397 14.369 20.286 -3.648 1.549 -0.111 CM1 M3L 11
9995M3L CM2 CM2 C 0 1 N N N -4.155 16.639 19.590 -3.632 -0.237 1.491 CM2 M3L 12
9996M3L CM3 CM3 C 0 1 N N N -5.970 15.303 18.583 -4.806 -0.498 -0.585 CM3 M3L 13
9997M3L H 1HN H 0 1 N N N -2.094 12.204 12.614 2.704 -1.910 0.766 H M3L 14
9998M3L H2 2HN H 0 1 N Y N -2.573 13.463 13.613 1.802 -2.211 -0.544 H2 M3L 15
9999M3L HA HA H 0 1 N N N -2.146 11.591 14.939 2.553 -0.200 -1.586 HA M3L 16
10000M3L HB2 1HB H 0 1 N N N -5.204 12.054 14.880 1.304 1.285 0.010 HB2 M3L 17
10001M3L HB3 2HB H 0 1 N N N -4.337 11.414 16.186 1.315 -0.040 1.198 HB3 M3L 18
10002M3L HG2 1HG H 0 1 N N N -2.809 13.847 15.739 0.109 -1.492 -0.409 HG2 M3L 19
10003M3L HG3 2HG H 0 1 N N N -4.284 14.359 15.181 0.097 -0.167 -1.598 HG3 M3L 20
10004M3L HD2 1HD H 0 1 N N N -5.549 13.668 17.371 -1.194 1.240 -0.016 HD2 M3L 21
10005M3L HD3 2HD H 0 1 N N N -4.374 12.563 17.820 -1.182 -0.085 1.173 HD3 M3L 22
10006M3L HE2 1HE H 0 1 N N N -2.739 14.282 18.507 -2.389 -1.537 -0.435 HE2 M3L 23
10007M3L HE3 2HE H 0 1 N N N -3.272 15.418 17.374 -2.401 -0.212 -1.623 HE3 M3L 24
10008M3L HXT HXT H 0 1 N Y N -3.940 9.184 12.428 4.929 1.985 -0.016 HXT M3L 25
10009M3L HM11 1HM1 H 0 0 N N N -5.050 14.834 21.060 -2.771 1.985 0.367 HM11 M3L 26
10010M3L HM12 2HM1 H 0 0 N N N -4.612 13.295 20.077 -3.641 1.791 -1.173 HM12 M3L 27
10011M3L HM13 3HM1 H 0 0 N N N -3.339 14.210 20.601 -4.550 1.953 0.349 HM13 M3L 28
10012M3L HM21 1HM2 H 0 0 N N N -4.808 17.104 20.364 -4.534 0.167 1.950 HM21 M3L 29
10013M3L HM22 2HM2 H 0 0 N N N -3.101 16.605 19.953 -3.614 -1.320 1.616 HM22 M3L 30
10014M3L HM23 3HM2 H 0 0 N N N -4.045 17.329 18.721 -2.755 0.199 1.968 HM23 M3L 31
10015M3L HM31 1HM3 H 0 0 N N N -6.623 15.768 19.357 -4.799 -0.255 -1.648 HM31 M3L 32
10016M3L HM32 2HM3 H 0 0 N N N -6.049 15.806 17.591 -4.788 -1.581 -0.459 HM32 M3L 33
10017M3L HM33 3HM3 H 0 0 N N N -6.326 14.295 18.266 -5.708 -0.094 -0.126 HM33 M3L 34
10018#
10019loop_
10020_chem_comp_bond.comp_id
10021_chem_comp_bond.atom_id_1
10022_chem_comp_bond.atom_id_2
10023_chem_comp_bond.value_order
10024_chem_comp_bond.pdbx_aromatic_flag
10025_chem_comp_bond.pdbx_stereo_config
10026_chem_comp_bond.pdbx_ordinal
10027M3L N CA SING N N 1
10028M3L N H SING N N 2
10029M3L N H2 SING N N 3
10030M3L CA CB SING N N 4
10031M3L CA C SING N N 5
10032M3L CA HA SING N N 6
10033M3L CB CG SING N N 7
10034M3L CB HB2 SING N N 8
10035M3L CB HB3 SING N N 9
10036M3L CG CD SING N N 10
10037M3L CG HG2 SING N N 11
10038M3L CG HG3 SING N N 12
10039M3L CD CE SING N N 13
10040M3L CD HD2 SING N N 14
10041M3L CD HD3 SING N N 15
10042M3L CE NZ SING N N 16
10043M3L CE HE2 SING N N 17
10044M3L CE HE3 SING N N 18
10045M3L NZ CM1 SING N N 19
10046M3L NZ CM2 SING N N 20
10047M3L NZ CM3 SING N N 21
10048M3L C O DOUB N N 22
10049M3L C OXT SING N N 23
10050M3L OXT HXT SING N N 24
10051M3L CM1 HM11 SING N N 25
10052M3L CM1 HM12 SING N N 26
10053M3L CM1 HM13 SING N N 27
10054M3L CM2 HM21 SING N N 28
10055M3L CM2 HM22 SING N N 29
10056M3L CM2 HM23 SING N N 30
10057M3L CM3 HM31 SING N N 31
10058M3L CM3 HM32 SING N N 32
10059M3L CM3 HM33 SING N N 33
10060#
10061loop_
10062_pdbx_chem_comp_descriptor.comp_id
10063_pdbx_chem_comp_descriptor.type
10064_pdbx_chem_comp_descriptor.program
10065_pdbx_chem_comp_descriptor.program_version
10066_pdbx_chem_comp_descriptor.descriptor
10067M3L SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC[N+](C)(C)C"
10068M3L SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(C)CCCC[C@H](N)C(O)=O"
10069M3L SMILES CACTVS 3.341 "C[N+](C)(C)CCCC[CH](N)C(O)=O"
10070M3L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCCC[C@@H](C(=O)O)N"
10071M3L SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCCCC(C(=O)O)N"
10072M3L InChI InChI 1.03 "InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1"
10073M3L InChIKey InChI 1.03 MXNRLFUSFKVQSK-QMMMGPOBSA-O
10074#
10075loop_
10076_pdbx_chem_comp_identifier.comp_id
10077_pdbx_chem_comp_identifier.type
10078_pdbx_chem_comp_identifier.program
10079_pdbx_chem_comp_identifier.program_version
10080_pdbx_chem_comp_identifier.identifier
10081M3L "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium"
10082M3L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium"
10083#
10084loop_
10085_pdbx_chem_comp_audit.comp_id
10086_pdbx_chem_comp_audit.action_type
10087_pdbx_chem_comp_audit.date
10088_pdbx_chem_comp_audit.processing_site
10089M3L "Create component" 1999-07-08 RCSB
10090M3L "Modify descriptor" 2011-06-04 RCSB
10091#
10092
10093
10094data_GLY_LSN3
10095#
10096_chem_comp.id GLY_LSN3
10097_chem_comp.name "L-GLYCINE N-TERMINAL PROTONATED FRAGMENT"
10098_chem_comp.type "L-PEPTIDE LINKING"
10099_chem_comp.pdbx_type ATOMP
10100_chem_comp.formula "C2 H5 N O"
10101_chem_comp.mon_nstd_parent_comp_id GLY
10102_chem_comp.pdbx_synonyms ?
10103_chem_comp.pdbx_formal_charge 0
10104_chem_comp.pdbx_initial_date 2006-12-20
10105_chem_comp.pdbx_modified_date 2008-04-15
10106_chem_comp.pdbx_ambiguous_flag N
10107_chem_comp.pdbx_release_status REL
10108_chem_comp.pdbx_replaced_by ?
10109_chem_comp.pdbx_replaces ?
10110_chem_comp.formula_weight 59.067
10111_chem_comp.one_letter_code G
10112_chem_comp.three_letter_code GLY
10113_chem_comp.pdbx_model_coordinates_details ?
10114_chem_comp.pdbx_model_coordinates_missing_flag N
10115_chem_comp.pdbx_ideal_coordinates_details Corina
10116_chem_comp.pdbx_ideal_coordinates_missing_flag N
10117_chem_comp.pdbx_model_coordinates_db_code ?
10118_chem_comp.pdbx_processing_site ?
10119#
10120loop_
10121_chem_comp_atom.comp_id
10122_chem_comp_atom.atom_id
10123_chem_comp_atom.alt_atom_id
10124_chem_comp_atom.type_symbol
10125_chem_comp_atom.charge
10126_chem_comp_atom.pdbx_align
10127_chem_comp_atom.pdbx_aromatic_flag
10128_chem_comp_atom.pdbx_leaving_atom_flag
10129_chem_comp_atom.pdbx_stereo_config
10130_chem_comp_atom.model_Cartn_x
10131_chem_comp_atom.model_Cartn_y
10132_chem_comp_atom.model_Cartn_z
10133_chem_comp_atom.pdbx_model_Cartn_x_ideal
10134_chem_comp_atom.pdbx_model_Cartn_y_ideal
10135_chem_comp_atom.pdbx_model_Cartn_z_ideal
10136_chem_comp_atom.pdbx_ordinal
10137GLY_LSN3 N N N 1 1 N N N 25.463 35.609 47.047 1.740 -0.217 0.000 1
10138GLY_LSN3 CA CA C 0 1 N N N 25.329 37.024 46.850 0.484 0.544 -0.000 2
10139GLY_LSN3 C C C -1 1 N N N 26.081 37.335 45.572 -0.683 -0.410 0.000 3
10140GLY_LSN3 O O O 0 1 N N N 27.024 36.627 45.222 -1.812 0.016 -0.000 4
10141GLY_LSN3 HA2 1HA H 0 1 N N N 24.270 37.305 46.757 0.439 1.172 0.890 5
10142GLY_LSN3 HA3 2HA H 0 1 N N N 25.731 37.590 47.703 0.439 1.172 -0.890 6
10143GLY_LSN3 H1 H1 H 0 1 N N N 25.494 35.150 46.159 2.520 0.422 -0.000 7
10144GLY_LSN3 H2 H2 H 0 1 N N N 26.307 35.421 47.549 1.781 -0.798 0.824 8
10145GLY_LSN3 H3 H3 H 0 1 N N N 24.681 35.270 47.570 1.781 -0.798 -0.824 9
10146#
10147loop_
10148_chem_comp_bond.comp_id
10149_chem_comp_bond.atom_id_1
10150_chem_comp_bond.atom_id_2
10151_chem_comp_bond.value_order
10152_chem_comp_bond.pdbx_aromatic_flag
10153_chem_comp_bond.pdbx_stereo_config
10154_chem_comp_bond.pdbx_ordinal
10155GLY_LSN3 N CA SING N N 1
10156GLY_LSN3 CA C SING N N 2
10157GLY_LSN3 CA HA2 SING N N 3
10158GLY_LSN3 CA HA3 SING N N 4
10159GLY_LSN3 C O DOUB N N 5
10160GLY_LSN3 H1 N SING N N 6
10161GLY_LSN3 H2 N SING N N 7
10162GLY_LSN3 H3 N SING N N 8
10163#
10164loop_
10165_pdbx_chem_comp_descriptor.comp_id
10166_pdbx_chem_comp_descriptor.type
10167_pdbx_chem_comp_descriptor.program
10168_pdbx_chem_comp_descriptor.program_version
10169_pdbx_chem_comp_descriptor.descriptor
10170GLY_LSN3 SMILES ACDLabs 10.04 O=[C-]C[NH3+]
10171GLY_LSN3 InChI InChI 1.01 InChI=1/C2H4NO/c3-1-2-4/h1,3H2/q-1/p+1
10172GLY_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+]C[C-]=O
10173GLY_LSN3 SMILES CACTVS 3.341 [NH3+]C[C-]=O
10174GLY_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C-]=O)[NH3+]
10175GLY_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C([C-]=O)[NH3+]
10176#
10177loop_
10178_pdbx_chem_comp_identifier.comp_id
10179_pdbx_chem_comp_identifier.type
10180_pdbx_chem_comp_identifier.program
10181_pdbx_chem_comp_identifier.program_version
10182_pdbx_chem_comp_identifier.identifier
10183GLY_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 2-ammonio-1-oxoethanide
10184GLY_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-oxoethylazanium
10185#
10186
10187
10188data_ASN_LSN3
10189#
10190_chem_comp.id ASN_LSN3
10191_chem_comp.name "L-ASPARAGINE N-TERMINAL PROTONATED FRAGMENT"
10192_chem_comp.type "L-PEPTIDE LINKING"
10193_chem_comp.pdbx_type ATOMP
10194_chem_comp.formula "C4 H8 N2 O2"
10195_chem_comp.mon_nstd_parent_comp_id ASN
10196_chem_comp.pdbx_synonyms ?
10197_chem_comp.pdbx_formal_charge 0
10198_chem_comp.pdbx_initial_date 2006-12-20
10199_chem_comp.pdbx_modified_date 2008-04-15
10200_chem_comp.pdbx_ambiguous_flag N
10201_chem_comp.pdbx_release_status REL
10202_chem_comp.pdbx_replaced_by ?
10203_chem_comp.pdbx_replaces ?
10204_chem_comp.formula_weight 116.119
10205_chem_comp.one_letter_code N
10206_chem_comp.three_letter_code ASN
10207_chem_comp.pdbx_model_coordinates_details ?
10208_chem_comp.pdbx_model_coordinates_missing_flag N
10209_chem_comp.pdbx_ideal_coordinates_details Corina
10210_chem_comp.pdbx_ideal_coordinates_missing_flag N
10211_chem_comp.pdbx_model_coordinates_db_code ?
10212_chem_comp.pdbx_processing_site ?
10213#
10214loop_
10215_chem_comp_atom.comp_id
10216_chem_comp_atom.atom_id
10217_chem_comp_atom.alt_atom_id
10218_chem_comp_atom.type_symbol
10219_chem_comp_atom.charge
10220_chem_comp_atom.pdbx_align
10221_chem_comp_atom.pdbx_aromatic_flag
10222_chem_comp_atom.pdbx_leaving_atom_flag
10223_chem_comp_atom.pdbx_stereo_config
10224_chem_comp_atom.model_Cartn_x
10225_chem_comp_atom.model_Cartn_y
10226_chem_comp_atom.model_Cartn_z
10227_chem_comp_atom.pdbx_model_Cartn_x_ideal
10228_chem_comp_atom.pdbx_model_Cartn_y_ideal
10229_chem_comp_atom.pdbx_model_Cartn_z_ideal
10230_chem_comp_atom.pdbx_ordinal
10231ASN_LSN3 N N N 1 1 N N N 15.295 16.641 19.776 -0.829 1.233 0.642 1
10232ASN_LSN3 CA CA C 0 1 N N S 15.702 17.913 20.397 -0.789 0.024 -0.192 2
10233ASN_LSN3 C C C -1 1 N N N 14.630 18.500 21.234 -2.062 -0.760 -0.001 3
10234ASN_LSN3 O O O 0 1 N N N 14.949 19.152 22.234 -3.127 -0.256 -0.268 4
10235ASN_LSN3 CB CB C 0 1 N N N 16.088 18.882 19.297 0.407 -0.838 0.216 5
10236ASN_LSN3 CG CG C 0 1 N N N 17.262 18.512 18.462 1.685 -0.101 -0.089 6
10237ASN_LSN3 OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 1.644 1.005 -0.585 7
10238ASN_LSN3 ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 2.875 -0.671 0.188 8
10239ASN_LSN3 HA HA H 0 1 N N N 16.555 17.716 21.063 -0.691 0.309 -1.240 9
10240ASN_LSN3 HB2 1HB H 0 1 N N N 15.224 18.966 18.622 0.355 -1.049 1.284 10
10241ASN_LSN3 HB3 2HB H 0 1 N N N 16.375 19.811 19.812 0.386 -1.775 -0.340 11
10242ASN_LSN3 HD21 1HD2 H 0 0 N N N 16.497 19.787 17.201 2.908 -1.556 0.584 12
10243ASN_LSN3 HD22 2HD2 H 0 0 N N N 17.988 19.060 16.585 3.698 -0.197 -0.009 13
10244ASN_LSN3 H1 H1 H 0 1 N N N 15.203 16.766 18.788 0.023 1.758 0.515 14
10245ASN_LSN3 H2 H2 H 0 1 N N N 15.988 15.944 19.960 -1.617 1.801 0.373 15
10246ASN_LSN3 H3 H3 H 0 1 N N N 14.418 16.349 20.158 -0.919 0.969 1.612 16
10247#
10248loop_
10249_chem_comp_bond.comp_id
10250_chem_comp_bond.atom_id_1
10251_chem_comp_bond.atom_id_2
10252_chem_comp_bond.value_order
10253_chem_comp_bond.pdbx_aromatic_flag
10254_chem_comp_bond.pdbx_stereo_config
10255_chem_comp_bond.pdbx_ordinal
10256ASN_LSN3 N CA SING N N 1
10257ASN_LSN3 CA C SING N N 2
10258ASN_LSN3 CA CB SING N N 3
10259ASN_LSN3 CA HA SING N N 4
10260ASN_LSN3 C O DOUB N N 5
10261ASN_LSN3 CB CG SING N N 6
10262ASN_LSN3 CB HB2 SING N N 7
10263ASN_LSN3 CB HB3 SING N N 8
10264ASN_LSN3 CG OD1 DOUB N N 9
10265ASN_LSN3 CG ND2 SING N N 10
10266ASN_LSN3 ND2 HD21 SING N N 11
10267ASN_LSN3 ND2 HD22 SING N N 12
10268ASN_LSN3 H1 N SING N N 13
10269ASN_LSN3 H2 N SING N N 14
10270ASN_LSN3 H3 N SING N N 15
10271#
10272loop_
10273_pdbx_chem_comp_descriptor.comp_id
10274_pdbx_chem_comp_descriptor.type
10275_pdbx_chem_comp_descriptor.program
10276_pdbx_chem_comp_descriptor.program_version
10277_pdbx_chem_comp_descriptor.descriptor
10278ASN_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CC(=O)N
10279ASN_LSN3 InChI InChI 1.01 InChI=1/C4H7N2O2/c5-3(2-7)1-4(6)8/h3H,1,5H2,(H2,6,8)/q-1/p+1/t3-/m0/s1
10280ASN_LSN3 SMILES_CANONICAL CACTVS 3.341 NC(=O)C[C@H]([NH3+])[C-]=O
10281ASN_LSN3 SMILES CACTVS 3.341 NC(=O)C[CH]([NH3+])[C-]=O
10282ASN_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH3+])C(=O)N
10283ASN_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH3+])C(=O)N
10284#
10285loop_
10286_pdbx_chem_comp_identifier.comp_id
10287_pdbx_chem_comp_identifier.type
10288_pdbx_chem_comp_identifier.program
10289_pdbx_chem_comp_identifier.program_version
10290_pdbx_chem_comp_identifier.identifier
10291ASN_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-4-amino-2-ammonio-1,4-dioxobutan-1-ide
10292ASN_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-amino-1,4-dioxo-butan-2-yl]azanium
10293#
10294
10295
10296data_BR
10297#
10298_chem_comp.id BR
10299_chem_comp.name "BROMIDE ION"
10300_chem_comp.type NON-POLYMER
10301_chem_comp.pdbx_type HETAI
10302_chem_comp.formula Br
10303_chem_comp.mon_nstd_parent_comp_id ?
10304_chem_comp.pdbx_synonyms ?
10305_chem_comp.pdbx_formal_charge -1
10306_chem_comp.pdbx_initial_date 1999-07-08
10307_chem_comp.pdbx_modified_date 2011-06-04
10308_chem_comp.pdbx_ambiguous_flag N
10309_chem_comp.pdbx_release_status REL
10310_chem_comp.pdbx_replaced_by ?
10311_chem_comp.pdbx_replaces BRO
10312_chem_comp.formula_weight 79.904
10313_chem_comp.one_letter_code ?
10314_chem_comp.three_letter_code BR
10315_chem_comp.pdbx_model_coordinates_details ?
10316_chem_comp.pdbx_model_coordinates_missing_flag N
10317_chem_comp.pdbx_ideal_coordinates_details ?
10318_chem_comp.pdbx_ideal_coordinates_missing_flag N
10319_chem_comp.pdbx_model_coordinates_db_code ?
10320_chem_comp.pdbx_subcomponent_list ?
10321_chem_comp.pdbx_processing_site RCSB
10322#
10323_chem_comp_atom.comp_id BR
10324_chem_comp_atom.atom_id BR
10325_chem_comp_atom.alt_atom_id BR
10326_chem_comp_atom.type_symbol BR
10327_chem_comp_atom.charge -1
10328_chem_comp_atom.pdbx_align 0
10329_chem_comp_atom.pdbx_aromatic_flag N
10330_chem_comp_atom.pdbx_leaving_atom_flag N
10331_chem_comp_atom.pdbx_stereo_config N
10332_chem_comp_atom.model_Cartn_x 0.000
10333_chem_comp_atom.model_Cartn_y 0.000
10334_chem_comp_atom.model_Cartn_z 0.000
10335_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
10336_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
10337_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
10338_chem_comp_atom.pdbx_component_atom_id BR
10339_chem_comp_atom.pdbx_component_comp_id BR
10340_chem_comp_atom.pdbx_ordinal 1
10341#
10342loop_
10343_pdbx_chem_comp_descriptor.comp_id
10344_pdbx_chem_comp_descriptor.type
10345_pdbx_chem_comp_descriptor.program
10346_pdbx_chem_comp_descriptor.program_version
10347_pdbx_chem_comp_descriptor.descriptor
10348BR SMILES ACDLabs 10.04 "[Br-]"
10349BR SMILES_CANONICAL CACTVS 3.341 "[Br-]"
10350BR SMILES CACTVS 3.341 "[Br-]"
10351BR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Br-]"
10352BR SMILES "OpenEye OEToolkits" 1.5.0 "[Br-]"
10353BR InChI InChI 1.03 InChI=1S/BrH/h1H/p-1
10354BR InChIKey InChI 1.03 CPELXLSAUQHCOX-UHFFFAOYSA-M
10355#
10356loop_
10357_pdbx_chem_comp_identifier.comp_id
10358_pdbx_chem_comp_identifier.type
10359_pdbx_chem_comp_identifier.program
10360_pdbx_chem_comp_identifier.program_version
10361_pdbx_chem_comp_identifier.identifier
10362BR "SYSTEMATIC NAME" ACDLabs 10.04 bromide
10363BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 bromide
10364#
10365loop_
10366_pdbx_chem_comp_audit.comp_id
10367_pdbx_chem_comp_audit.action_type
10368_pdbx_chem_comp_audit.date
10369_pdbx_chem_comp_audit.processing_site
10370BR "Create component" 1999-07-08 RCSB
10371BR "Modify descriptor" 2011-06-04 RCSB
10372#
10373
10374
10375data_EU
10376#
10377_chem_comp.id EU
10378_chem_comp.name "EUROPIUM ION"
10379_chem_comp.type NON-POLYMER
10380_chem_comp.pdbx_type HETAI
10381_chem_comp.formula Eu
10382_chem_comp.mon_nstd_parent_comp_id ?
10383_chem_comp.pdbx_synonyms ?
10384_chem_comp.pdbx_formal_charge 2
10385_chem_comp.pdbx_initial_date 1999-07-08
10386_chem_comp.pdbx_modified_date 2011-06-04
10387_chem_comp.pdbx_ambiguous_flag N
10388_chem_comp.pdbx_release_status REL
10389_chem_comp.pdbx_replaced_by ?
10390_chem_comp.pdbx_replaces ?
10391_chem_comp.formula_weight 151.964
10392_chem_comp.one_letter_code ?
10393_chem_comp.three_letter_code EU
10394_chem_comp.pdbx_model_coordinates_details ?
10395_chem_comp.pdbx_model_coordinates_missing_flag N
10396_chem_comp.pdbx_ideal_coordinates_details ?
10397_chem_comp.pdbx_ideal_coordinates_missing_flag N
10398_chem_comp.pdbx_model_coordinates_db_code ?
10399_chem_comp.pdbx_subcomponent_list ?
10400_chem_comp.pdbx_processing_site RCSB
10401#
10402_chem_comp_atom.comp_id EU
10403_chem_comp_atom.atom_id EU
10404_chem_comp_atom.alt_atom_id EU
10405_chem_comp_atom.type_symbol EU
10406_chem_comp_atom.charge 2
10407_chem_comp_atom.pdbx_align 0
10408_chem_comp_atom.pdbx_aromatic_flag N
10409_chem_comp_atom.pdbx_leaving_atom_flag N
10410_chem_comp_atom.pdbx_stereo_config N
10411_chem_comp_atom.model_Cartn_x 0.000
10412_chem_comp_atom.model_Cartn_y 0.000
10413_chem_comp_atom.model_Cartn_z 0.000
10414_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
10415_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
10416_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
10417_chem_comp_atom.pdbx_component_atom_id EU
10418_chem_comp_atom.pdbx_component_comp_id EU
10419_chem_comp_atom.pdbx_ordinal 1
10420#
10421loop_
10422_pdbx_chem_comp_descriptor.comp_id
10423_pdbx_chem_comp_descriptor.type
10424_pdbx_chem_comp_descriptor.program
10425_pdbx_chem_comp_descriptor.program_version
10426_pdbx_chem_comp_descriptor.descriptor
10427EU SMILES ACDLabs 10.04 "[Eu+2]"
10428EU SMILES_CANONICAL CACTVS 3.341 "[Eu++]"
10429EU SMILES CACTVS 3.341 "[Eu++]"
10430EU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Eu+2]"
10431EU SMILES "OpenEye OEToolkits" 1.5.0 "[Eu+2]"
10432EU InChI InChI 1.03 InChI=1S/Eu/q+2
10433EU InChIKey InChI 1.03 MGVUQZZTJGLWJV-UHFFFAOYSA-N
10434#
10435loop_
10436_pdbx_chem_comp_identifier.comp_id
10437_pdbx_chem_comp_identifier.type
10438_pdbx_chem_comp_identifier.program
10439_pdbx_chem_comp_identifier.program_version
10440_pdbx_chem_comp_identifier.identifier
10441EU "SYSTEMATIC NAME" ACDLabs 10.04 "europium(2+)"
10442EU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "europium(+2) cation"
10443#
10444loop_
10445_pdbx_chem_comp_audit.comp_id
10446_pdbx_chem_comp_audit.action_type
10447_pdbx_chem_comp_audit.date
10448_pdbx_chem_comp_audit.processing_site
10449EU "Create component" 1999-07-08 RCSB
10450EU "Modify descriptor" 2011-06-04 RCSB
10451#
10452
10453
10454data_XXR
10455#
10456_chem_comp.id XXR
10457_chem_comp.name 6-deoxy-alpha-D-mannopyranose
10458_chem_comp.type "D-saccharide, alpha linking"
10459_chem_comp.pdbx_type ATOMS
10460_chem_comp.formula "C6 H12 O5"
10461_chem_comp.mon_nstd_parent_comp_id ?
10462_chem_comp.pdbx_synonyms D-Rhamnose
10463_chem_comp.pdbx_formal_charge 0
10464_chem_comp.pdbx_initial_date 2013-07-18
10465_chem_comp.pdbx_modified_date 2019-12-09
10466_chem_comp.pdbx_ambiguous_flag N
10467_chem_comp.pdbx_release_status REL
10468_chem_comp.pdbx_replaced_by ?
10469_chem_comp.pdbx_replaces ?
10470_chem_comp.formula_weight 164.156
10471_chem_comp.one_letter_code ?
10472_chem_comp.three_letter_code XXR
10473_chem_comp.pdbx_model_coordinates_details ?
10474_chem_comp.pdbx_model_coordinates_missing_flag N
10475_chem_comp.pdbx_ideal_coordinates_details Corina
10476_chem_comp.pdbx_ideal_coordinates_missing_flag N
10477_chem_comp.pdbx_model_coordinates_db_code 4LED
10478_chem_comp.pdbx_subcomponent_list ?
10479_chem_comp.pdbx_processing_site RCSB
10480#
10481loop_
10482_chem_comp_atom.comp_id
10483_chem_comp_atom.atom_id
10484_chem_comp_atom.alt_atom_id
10485_chem_comp_atom.type_symbol
10486_chem_comp_atom.charge
10487_chem_comp_atom.pdbx_align
10488_chem_comp_atom.pdbx_aromatic_flag
10489_chem_comp_atom.pdbx_leaving_atom_flag
10490_chem_comp_atom.pdbx_stereo_config
10491_chem_comp_atom.model_Cartn_x
10492_chem_comp_atom.model_Cartn_y
10493_chem_comp_atom.model_Cartn_z
10494_chem_comp_atom.pdbx_model_Cartn_x_ideal
10495_chem_comp_atom.pdbx_model_Cartn_y_ideal
10496_chem_comp_atom.pdbx_model_Cartn_z_ideal
10497_chem_comp_atom.pdbx_component_atom_id
10498_chem_comp_atom.pdbx_component_comp_id
10499_chem_comp_atom.pdbx_ordinal
10500XXR O4 O4 O 0 1 N N N 13.742 40.147 -1.248 1.670 1.773 -0.506 O4 XXR 1
10501XXR C4 C4 C 0 1 N N S 12.641 39.258 -1.155 0.781 0.849 0.126 C4 XXR 2
10502XXR C5 C5 C 0 1 N N R 12.694 38.317 -2.360 1.311 -0.576 -0.056 C5 XXR 3
10503XXR C6 C6 C 0 1 N N N 13.889 37.373 -2.285 2.671 -0.706 0.631 C6 XXR 4
10504XXR C3 C3 C 0 1 N N S 11.332 40.030 -1.117 -0.607 0.955 -0.513 C3 XXR 5
10505XXR O3 O3 O 0 1 N N N 11.287 41.030 -0.067 -1.140 2.261 -0.284 O3 XXR 6
10506XXR C2 C2 C 0 1 N N S 10.198 38.998 -1.052 -1.529 -0.092 0.118 C2 XXR 7
10507XXR O2 O2 O 0 1 N N N 10.192 38.218 0.150 -1.681 0.184 1.512 O2 XXR 8
10508XXR C1 C1 C 0 1 N N S 10.324 38.078 -2.279 -0.910 -1.481 -0.063 C1 XXR 9
10509XXR O5 O5 O 0 1 N N N 11.587 37.455 -2.398 0.391 -1.502 0.526 O5 XXR 10
10510XXR O1 O1 O 0 1 N Y N 10.279 38.810 -3.497 -0.807 -1.778 -1.457 O1 XXR 11
10511XXR H1 H1 H 0 1 N Y N 13.731 40.743 -0.509 2.569 1.760 -0.151 H1 XXR 12
10512XXR H2 H2 H 0 1 N N N 12.720 38.656 -0.238 0.712 1.080 1.189 H2 XXR 13
10513XXR H3 H3 H 0 1 N N N 12.760 38.914 -3.282 1.419 -0.790 -1.120 H3 XXR 14
10514XXR H4 H4 H 0 1 N N N 14.819 37.960 -2.251 2.563 -0.492 1.695 H4 XXR 15
10515XXR H5 H5 H 0 1 N N N 13.812 36.755 -1.378 3.048 -1.721 0.502 H5 XXR 16
10516XXR H6 H6 H 0 1 N N N 13.899 36.723 -3.172 3.372 0.001 0.188 H6 XXR 17
10517XXR H7 H7 H 0 1 N N N 11.236 40.549 -2.082 -0.530 0.774 -1.585 H7 XXR 18
10518XXR H8 H8 H 0 1 N Y N 10.450 41.478 -0.092 -2.019 2.399 -0.662 H8 XXR 19
10519XXR H9 H9 H 0 1 N N N 9.244 39.540 -1.135 -2.504 -0.060 -0.368 H9 XXR 20
10520XXR H10 H10 H 0 1 N Y N 10.114 38.794 0.901 -2.254 -0.442 1.977 H10 XXR 21
10521XXR H11 H11 H 0 1 N N N 9.520 37.327 -2.248 -1.541 -2.226 0.421 H11 XXR 22
10522XXR H12 H12 H 0 1 N Y N 9.460 39.289 -3.549 -0.423 -2.645 -1.647 H12 XXR 23
10523#
10524loop_
10525_chem_comp_bond.comp_id
10526_chem_comp_bond.atom_id_1
10527_chem_comp_bond.atom_id_2
10528_chem_comp_bond.value_order
10529_chem_comp_bond.pdbx_aromatic_flag
10530_chem_comp_bond.pdbx_stereo_config
10531_chem_comp_bond.pdbx_ordinal
10532XXR O1 C1 SING N N 1
10533XXR O5 C5 SING N N 2
10534XXR O5 C1 SING N N 3
10535XXR C5 C6 SING N N 4
10536XXR C5 C4 SING N N 5
10537XXR C1 C2 SING N N 6
10538XXR O4 C4 SING N N 7
10539XXR C4 C3 SING N N 8
10540XXR C3 C2 SING N N 9
10541XXR C3 O3 SING N N 10
10542XXR C2 O2 SING N N 11
10543XXR O4 H1 SING N N 12
10544XXR C4 H2 SING N N 13
10545XXR C5 H3 SING N N 14
10546XXR C6 H4 SING N N 15
10547XXR C6 H5 SING N N 16
10548XXR C6 H6 SING N N 17
10549XXR C3 H7 SING N N 18
10550XXR O3 H8 SING N N 19
10551XXR C2 H9 SING N N 20
10552XXR O2 H10 SING N N 21
10553XXR C1 H11 SING N N 22
10554XXR O1 H12 SING N N 23
10555#
10556loop_
10557_pdbx_chem_comp_descriptor.comp_id
10558_pdbx_chem_comp_descriptor.type
10559_pdbx_chem_comp_descriptor.program
10560_pdbx_chem_comp_descriptor.program_version
10561_pdbx_chem_comp_descriptor.descriptor
10562XXR SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)C"
10563XXR InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1"
10564XXR InChIKey InChI 1.03 SHZGCJCMOBCMKK-PQMKYFCFSA-N
10565XXR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"
10566XXR SMILES CACTVS 3.385 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
10567XXR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O"
10568XXR SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)O)O)O)O"
10569#
10570loop_
10571_pdbx_chem_comp_identifier.comp_id
10572_pdbx_chem_comp_identifier.type
10573_pdbx_chem_comp_identifier.program
10574_pdbx_chem_comp_identifier.program_version
10575_pdbx_chem_comp_identifier.identifier
10576XXR "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-alpha-D-mannopyranose
10577XXR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol"
10578XXR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DRhapa
10579XXR "COMMON NAME" GMML 1.0 a-D-rhamnopyranose
10580XXR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Rhap
10581XXR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rha
10582#
10583loop_
10584_pdbx_chem_comp_feature.comp_id
10585_pdbx_chem_comp_feature.source
10586_pdbx_chem_comp_feature.type
10587_pdbx_chem_comp_feature.value
10588XXR PDB "CARBOHYDRATE ISOMER" D
10589XXR PDB "CARBOHYDRATE RING" pyranose
10590XXR PDB "CARBOHYDRATE ANOMER" alpha
10591#
10592loop_
10593_pdbx_chem_comp_audit.comp_id
10594_pdbx_chem_comp_audit.action_type
10595_pdbx_chem_comp_audit.date
10596_pdbx_chem_comp_audit.processing_site
10597XXR "Create component" 2013-07-18 RCSB
10598XXR "Initial release" 2014-02-19 RCSB
10599XXR "Other modification" 2019-08-12 RCSB
10600XXR "Other modification" 2019-12-19 RCSB
10601#
10602
10603
10604data_ER3
10605#
10606_chem_comp.id ER3
10607_chem_comp.name "ERBIUM (III) ION"
10608_chem_comp.type NON-POLYMER
10609_chem_comp.pdbx_type HETAI
10610_chem_comp.formula Er
10611_chem_comp.mon_nstd_parent_comp_id ?
10612_chem_comp.pdbx_synonyms ?
10613_chem_comp.pdbx_formal_charge 3
10614_chem_comp.pdbx_initial_date 2005-07-13
10615_chem_comp.pdbx_modified_date 2011-06-04
10616_chem_comp.pdbx_ambiguous_flag N
10617_chem_comp.pdbx_release_status REL
10618_chem_comp.pdbx_replaced_by ?
10619_chem_comp.pdbx_replaces ?
10620_chem_comp.formula_weight 167.259
10621_chem_comp.one_letter_code ?
10622_chem_comp.three_letter_code ER3
10623_chem_comp.pdbx_model_coordinates_details ?
10624_chem_comp.pdbx_model_coordinates_missing_flag N
10625_chem_comp.pdbx_ideal_coordinates_details ?
10626_chem_comp.pdbx_ideal_coordinates_missing_flag N
10627_chem_comp.pdbx_model_coordinates_db_code ?
10628_chem_comp.pdbx_subcomponent_list ?
10629_chem_comp.pdbx_processing_site RCSB
10630#
10631_chem_comp_atom.comp_id ER3
10632_chem_comp_atom.atom_id ER
10633_chem_comp_atom.alt_atom_id ER
10634_chem_comp_atom.type_symbol ER
10635_chem_comp_atom.charge 3
10636_chem_comp_atom.pdbx_align 0
10637_chem_comp_atom.pdbx_aromatic_flag N
10638_chem_comp_atom.pdbx_leaving_atom_flag N
10639_chem_comp_atom.pdbx_stereo_config N
10640_chem_comp_atom.model_Cartn_x -8.594
10641_chem_comp_atom.model_Cartn_y 3.769
10642_chem_comp_atom.model_Cartn_z 16.896
10643_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
10644_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
10645_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
10646_chem_comp_atom.pdbx_component_atom_id ER
10647_chem_comp_atom.pdbx_component_comp_id ER3
10648_chem_comp_atom.pdbx_ordinal 1
10649#
10650loop_
10651_pdbx_chem_comp_descriptor.comp_id
10652_pdbx_chem_comp_descriptor.type
10653_pdbx_chem_comp_descriptor.program
10654_pdbx_chem_comp_descriptor.program_version
10655_pdbx_chem_comp_descriptor.descriptor
10656ER3 SMILES ACDLabs 10.04 "[Er+3]"
10657ER3 SMILES_CANONICAL CACTVS 3.341 "[Er+3]"
10658ER3 SMILES CACTVS 3.341 "[Er+3]"
10659ER3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Er+3]"
10660ER3 SMILES "OpenEye OEToolkits" 1.5.0 "[Er+3]"
10661ER3 InChI InChI 1.03 InChI=1S/Er/q+3
10662ER3 InChIKey InChI 1.03 JHFPQYFEJICGKC-UHFFFAOYSA-N
10663#
10664loop_
10665_pdbx_chem_comp_identifier.comp_id
10666_pdbx_chem_comp_identifier.type
10667_pdbx_chem_comp_identifier.program
10668_pdbx_chem_comp_identifier.program_version
10669_pdbx_chem_comp_identifier.identifier
10670ER3 "SYSTEMATIC NAME" ACDLabs 10.04 erbium
10671ER3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "erbium(+3) cation"
10672#
10673loop_
10674_pdbx_chem_comp_audit.comp_id
10675_pdbx_chem_comp_audit.action_type
10676_pdbx_chem_comp_audit.date
10677_pdbx_chem_comp_audit.processing_site
10678ER3 "Create component" 2005-07-13 RCSB
10679ER3 "Modify descriptor" 2011-06-04 RCSB
10680#
10681
10682
10683data_Z9N
10684#
10685_chem_comp.id Z9N
10686_chem_comp.name alpha-D-fructofuranose
10687_chem_comp.type "D-saccharide, alpha linking"
10688_chem_comp.pdbx_type ATOMS
10689_chem_comp.formula "C6 H12 O6"
10690_chem_comp.mon_nstd_parent_comp_id ?
10691_chem_comp.pdbx_synonyms ?
10692_chem_comp.pdbx_formal_charge 0
10693_chem_comp.pdbx_initial_date 2012-12-17
10694_chem_comp.pdbx_modified_date 2019-12-09
10695_chem_comp.pdbx_ambiguous_flag N
10696_chem_comp.pdbx_release_status REL
10697_chem_comp.pdbx_replaced_by ?
10698_chem_comp.pdbx_replaces ?
10699_chem_comp.formula_weight 180.156
10700_chem_comp.one_letter_code ?
10701_chem_comp.three_letter_code Z9N
10702_chem_comp.pdbx_model_coordinates_details ?
10703_chem_comp.pdbx_model_coordinates_missing_flag N
10704_chem_comp.pdbx_ideal_coordinates_details Corina
10705_chem_comp.pdbx_ideal_coordinates_missing_flag N
10706_chem_comp.pdbx_model_coordinates_db_code 3FP0
10707_chem_comp.pdbx_subcomponent_list ?
10708_chem_comp.pdbx_processing_site RCSB
10709#
10710loop_
10711_chem_comp_atom.comp_id
10712_chem_comp_atom.atom_id
10713_chem_comp_atom.alt_atom_id
10714_chem_comp_atom.type_symbol
10715_chem_comp_atom.charge
10716_chem_comp_atom.pdbx_align
10717_chem_comp_atom.pdbx_aromatic_flag
10718_chem_comp_atom.pdbx_leaving_atom_flag
10719_chem_comp_atom.pdbx_stereo_config
10720_chem_comp_atom.model_Cartn_x
10721_chem_comp_atom.model_Cartn_y
10722_chem_comp_atom.model_Cartn_z
10723_chem_comp_atom.pdbx_model_Cartn_x_ideal
10724_chem_comp_atom.pdbx_model_Cartn_y_ideal
10725_chem_comp_atom.pdbx_model_Cartn_z_ideal
10726_chem_comp_atom.pdbx_component_atom_id
10727_chem_comp_atom.pdbx_component_comp_id
10728_chem_comp_atom.pdbx_ordinal
10729Z9N O1 O1 O 0 1 N Y N 17.267 5.101 -2.726 -1.234 0.123 1.706 O1 Z9N 1
10730Z9N C1 C1 C 0 1 N N N 16.178 6.669 -1.228 -2.326 0.373 -0.450 C1 Z9N 2
10731Z9N O2 O2 O 0 1 N N N 14.882 6.905 -1.758 -2.739 1.698 -0.107 O2 Z9N 3
10732Z9N C2 C2 C 0 1 N N S 17.205 6.476 -2.358 -1.033 0.033 0.294 C2 Z9N 4
10733Z9N O3 O3 O 0 1 N N N 18.513 6.760 -1.899 0.032 0.917 -0.119 O3 Z9N 5
10734Z9N C3 C3 C 0 1 N N S 17.013 7.523 -3.466 -0.547 -1.381 -0.092 C3 Z9N 6
10735Z9N O4 O4 O 0 1 N N N 15.666 7.945 -3.599 -1.053 -1.752 -1.376 O4 Z9N 7
10736Z9N C4 C4 C 0 1 N N S 17.863 8.708 -3.043 0.992 -1.251 -0.134 C4 Z9N 8
10737Z9N O5 O5 O 0 1 N N N 18.700 9.135 -4.083 1.595 -2.119 0.829 O5 Z9N 9
10738Z9N C5 C5 C 0 1 N N R 18.817 8.142 -2.014 1.254 0.232 0.231 C5 Z9N 10
10739Z9N C6 C6 C 0 1 N N N 18.777 8.906 -0.689 2.427 0.784 -0.581 C6 Z9N 11
10740Z9N O6 O6 O 0 1 N N N 19.028 8.038 0.409 2.676 2.138 -0.198 O6 Z9N 12
10741Z9N H1O H1O H 0 1 N Y N 17.902 4.988 -3.423 -1.517 0.996 2.008 H1O Z9N 13
10742Z9N H11 H11 H 0 1 N N N 16.478 7.530 -0.612 -3.105 -0.335 -0.167 H11 Z9N 14
10743Z9N H12 H12 H 0 1 N N N 16.153 5.763 -0.605 -2.154 0.313 -1.525 H12 Z9N 15
10744Z9N H2O H2O H 0 1 N Y N 14.264 7.021 -1.046 -3.554 1.981 -0.543 H2O Z9N 16
10745Z9N H31 H31 H 0 1 N N N 17.394 7.119 -4.416 -0.850 -2.108 0.662 H31 Z9N 17
10746Z9N H4O H4O H 0 1 N Y N 15.603 8.589 -4.294 -0.778 -2.632 -1.668 H4O Z9N 18
10747Z9N H41 H41 H 0 1 N N N 17.246 9.515 -2.621 1.367 -1.472 -1.133 H41 Z9N 19
10748Z9N H5O H5O H 0 1 N Y N 19.218 9.875 -3.790 2.561 -2.077 0.846 H5O Z9N 20
10749Z9N H51 H51 H 0 1 N N N 19.835 8.244 -2.418 1.451 0.330 1.299 H51 Z9N 21
10750Z9N H61 H61 H 0 1 N N N 19.543 9.695 -0.706 3.315 0.182 -0.391 H61 Z9N 22
10751Z9N H62 H62 H 0 1 N N N 17.783 9.362 -0.567 2.183 0.745 -1.643 H62 Z9N 23
10752Z9N H6O H6O H 0 1 N Y N 18.998 8.534 1.219 3.408 2.552 -0.674 H6O Z9N 24
10753#
10754loop_
10755_chem_comp_bond.comp_id
10756_chem_comp_bond.atom_id_1
10757_chem_comp_bond.atom_id_2
10758_chem_comp_bond.value_order
10759_chem_comp_bond.pdbx_aromatic_flag
10760_chem_comp_bond.pdbx_stereo_config
10761_chem_comp_bond.pdbx_ordinal
10762Z9N O1 C2 SING N N 1
10763Z9N C1 O2 SING N N 2
10764Z9N C1 C2 SING N N 3
10765Z9N C2 O3 SING N N 4
10766Z9N C2 C3 SING N N 5
10767Z9N O3 C5 SING N N 6
10768Z9N C3 O4 SING N N 7
10769Z9N C3 C4 SING N N 8
10770Z9N C4 O5 SING N N 9
10771Z9N C4 C5 SING N N 10
10772Z9N C5 C6 SING N N 11
10773Z9N C6 O6 SING N N 12
10774Z9N C1 H11 SING N N 13
10775Z9N C1 H12 SING N N 14
10776Z9N O2 H2O SING N N 15
10777Z9N C3 H31 SING N N 16
10778Z9N O4 H4O SING N N 17
10779Z9N C4 H41 SING N N 18
10780Z9N O5 H5O SING N N 19
10781Z9N C5 H51 SING N N 20
10782Z9N C6 H61 SING N N 21
10783Z9N C6 H62 SING N N 22
10784Z9N O6 H6O SING N N 23
10785Z9N H1O O1 SING N N 24
10786#
10787loop_
10788_pdbx_chem_comp_descriptor.comp_id
10789_pdbx_chem_comp_descriptor.type
10790_pdbx_chem_comp_descriptor.program
10791_pdbx_chem_comp_descriptor.program_version
10792_pdbx_chem_comp_descriptor.descriptor
10793Z9N SMILES ACDLabs 12.01 "OC1C(O)C(OC1(O)CO)CO"
10794Z9N InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1"
10795Z9N InChIKey InChI 1.03 RFSUNEUAIZKAJO-ZXXMMSQZSA-N
10796Z9N SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O"
10797Z9N SMILES CACTVS 3.370 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O"
10798Z9N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O"
10799Z9N SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)(CO)O)O)O)O"
10800#
10801loop_
10802_pdbx_chem_comp_identifier.comp_id
10803_pdbx_chem_comp_identifier.type
10804_pdbx_chem_comp_identifier.program
10805_pdbx_chem_comp_identifier.program_version
10806_pdbx_chem_comp_identifier.identifier
10807Z9N "SYSTEMATIC NAME" ACDLabs 12.01 alpha-D-fructofuranose
10808Z9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol"
10809Z9N "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFrufa
10810Z9N "COMMON NAME" GMML 1.0 a-D-fructofuranose
10811Z9N "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Fruf
10812Z9N "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fru
10813#
10814loop_
10815_pdbx_chem_comp_feature.comp_id
10816_pdbx_chem_comp_feature.source
10817_pdbx_chem_comp_feature.type
10818_pdbx_chem_comp_feature.value
10819Z9N PDB "CARBOHYDRATE ISOMER" D
10820Z9N PDB "CARBOHYDRATE RING" furanose
10821Z9N PDB "CARBOHYDRATE ANOMER" alpha
10822#
10823loop_
10824_pdbx_chem_comp_audit.comp_id
10825_pdbx_chem_comp_audit.action_type
10826_pdbx_chem_comp_audit.date
10827_pdbx_chem_comp_audit.processing_site
10828Z9N "Create component" 2012-12-17 RCSB
10829Z9N "Other modification" 2019-08-12 RCSB
10830Z9N "Initial release" 2019-10-30 RCSB
10831Z9N "Other modification" 2019-12-19 RCSB
10832#
10833
10834
10835data_ALL
10836#
10837_chem_comp.id ALL
10838_chem_comp.name D-ALLOPYRANOSE
10839_chem_comp.type "D-saccharide, beta linking"
10840_chem_comp.pdbx_type ATOMS
10841_chem_comp.formula "C6 H12 O6"
10842_chem_comp.mon_nstd_parent_comp_id ?
10843_chem_comp.pdbx_synonyms ?
10844_chem_comp.pdbx_formal_charge 0
10845_chem_comp.pdbx_initial_date 1999-07-08
10846_chem_comp.pdbx_modified_date 2019-12-09
10847_chem_comp.pdbx_ambiguous_flag N
10848_chem_comp.pdbx_release_status REL
10849_chem_comp.pdbx_replaced_by ?
10850_chem_comp.pdbx_replaces ?
10851_chem_comp.formula_weight 180.156
10852_chem_comp.one_letter_code ?
10853_chem_comp.three_letter_code ALL
10854_chem_comp.pdbx_model_coordinates_details ?
10855_chem_comp.pdbx_model_coordinates_missing_flag N
10856_chem_comp.pdbx_ideal_coordinates_details Corina
10857_chem_comp.pdbx_ideal_coordinates_missing_flag N
10858_chem_comp.pdbx_model_coordinates_db_code ?
10859_chem_comp.pdbx_subcomponent_list ?
10860_chem_comp.pdbx_processing_site EBI
10861#
10862loop_
10863_chem_comp_atom.comp_id
10864_chem_comp_atom.atom_id
10865_chem_comp_atom.alt_atom_id
10866_chem_comp_atom.type_symbol
10867_chem_comp_atom.charge
10868_chem_comp_atom.pdbx_align
10869_chem_comp_atom.pdbx_aromatic_flag
10870_chem_comp_atom.pdbx_leaving_atom_flag
10871_chem_comp_atom.pdbx_stereo_config
10872_chem_comp_atom.model_Cartn_x
10873_chem_comp_atom.model_Cartn_y
10874_chem_comp_atom.model_Cartn_z
10875_chem_comp_atom.pdbx_model_Cartn_x_ideal
10876_chem_comp_atom.pdbx_model_Cartn_y_ideal
10877_chem_comp_atom.pdbx_model_Cartn_z_ideal
10878_chem_comp_atom.pdbx_component_atom_id
10879_chem_comp_atom.pdbx_component_comp_id
10880_chem_comp_atom.pdbx_ordinal
10881ALL C1 C1 C 0 1 N N R 4.859 7.133 10.458 0.981 1.141 -0.224 C1 ALL 1
10882ALL C2 C2 C 0 1 N N R 5.190 8.536 11.023 1.650 -0.022 0.513 C2 ALL 2
10883ALL C3 C3 C 0 1 N N R 4.750 8.629 12.481 0.892 -1.316 0.204 C3 ALL 3
10884ALL C4 C4 C 0 1 N N S 3.247 8.334 12.570 -0.577 -1.143 0.604 C4 ALL 4
10885ALL C5 C5 C 0 1 N N R 2.995 6.960 11.933 -1.160 0.064 -0.138 C5 ALL 5
10886ALL C6 C6 C 0 1 N N N 1.590 6.455 12.004 -2.609 0.280 0.301 C6 ALL 6
10887ALL O1 O1 O 0 1 N Y N 5.242 7.006 9.107 1.650 2.361 0.104 O1 ALL 7
10888ALL O2 O2 O 0 1 N N N 6.585 8.761 10.925 3.006 -0.147 0.078 O2 ALL 8
10889ALL O3 O3 O 0 1 N N N 5.473 7.595 13.234 0.977 -1.598 -1.194 O3 ALL 9
10890ALL O4 O4 O 0 1 N N N 2.787 8.270 13.925 -1.310 -2.318 0.253 O4 ALL 10
10891ALL O5 O5 O 0 1 N N N 3.467 6.921 10.592 -0.390 1.227 0.170 O5 ALL 11
10892ALL O6 O6 O 0 1 N N N 0.684 7.345 11.299 -3.190 1.332 -0.474 O6 ALL 12
10893ALL H1 H1 H 0 1 N N N 5.402 6.392 11.064 1.041 0.971 -1.299 H1 ALL 13
10894ALL H2 H2 H 0 1 N N N 4.640 9.287 10.438 1.627 0.166 1.587 H2 ALL 14
10895ALL H3 H3 H 0 1 N N N 4.964 9.631 12.880 1.328 -2.139 0.770 H3 ALL 15
10896ALL H4 H4 H 0 1 N N N 2.693 9.101 12.008 -0.645 -0.977 1.679 H4 ALL 16
10897ALL H5 H5 H 0 1 N N N 3.605 6.249 12.509 -1.129 -0.120 -1.212 H5 ALL 17
10898ALL H61 H61 H 0 1 N N N 1.543 5.456 11.546 -3.176 -0.638 0.150 H61 ALL 18
10899ALL H62 H62 H 0 1 N N N 1.283 6.390 13.058 -2.633 0.552 1.357 H62 ALL 19
10900ALL HO1 HO1 H 0 1 N Y N 5.024 6.135 8.796 1.278 3.141 -0.329 HO1 ALL 20
10901ALL HO2 HO2 H 0 1 N Y N 6.793 9.621 11.271 3.544 0.639 0.238 HO2 ALL 21
10902ALL HO3 HO3 H 0 1 N Y N 5.217 7.631 14.148 1.880 -1.714 -1.518 HO3 ALL 22
10903ALL HO4 HO4 H 0 1 N Y N 1.855 8.086 13.935 -0.991 -3.123 0.683 HO4 ALL 23
10904ALL HO6 HO6 H 0 1 N Y N -0.202 7.006 11.356 -4.110 1.524 -0.249 HO6 ALL 24
10905#
10906loop_
10907_chem_comp_bond.comp_id
10908_chem_comp_bond.atom_id_1
10909_chem_comp_bond.atom_id_2
10910_chem_comp_bond.value_order
10911_chem_comp_bond.pdbx_aromatic_flag
10912_chem_comp_bond.pdbx_stereo_config
10913_chem_comp_bond.pdbx_ordinal
10914ALL C1 C2 SING N N 1
10915ALL C1 O1 SING N N 2
10916ALL C1 O5 SING N N 3
10917ALL C1 H1 SING N N 4
10918ALL C2 C3 SING N N 5
10919ALL C2 O2 SING N N 6
10920ALL C2 H2 SING N N 7
10921ALL C3 C4 SING N N 8
10922ALL C3 O3 SING N N 9
10923ALL C3 H3 SING N N 10
10924ALL C4 C5 SING N N 11
10925ALL C4 O4 SING N N 12
10926ALL C4 H4 SING N N 13
10927ALL C5 C6 SING N N 14
10928ALL C5 O5 SING N N 15
10929ALL C5 H5 SING N N 16
10930ALL C6 O6 SING N N 17
10931ALL C6 H61 SING N N 18
10932ALL C6 H62 SING N N 19
10933ALL O1 HO1 SING N N 20
10934ALL O2 HO2 SING N N 21
10935ALL O3 HO3 SING N N 22
10936ALL O4 HO4 SING N N 23
10937ALL O6 HO6 SING N N 24
10938#
10939loop_
10940_pdbx_chem_comp_descriptor.comp_id
10941_pdbx_chem_comp_descriptor.type
10942_pdbx_chem_comp_descriptor.program
10943_pdbx_chem_comp_descriptor.program_version
10944_pdbx_chem_comp_descriptor.descriptor
10945ALL SMILES ACDLabs 12.01 "C1(C(C(C(C(CO)O1)O)O)O)O"
10946ALL InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1"
10947ALL InChIKey InChI 1.03 WQZGKKKJIJFFOK-QZABAPFNSA-N
10948ALL SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O"
10949ALL SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
10950ALL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O"
10951ALL SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)O"
10952#
10953loop_
10954_pdbx_chem_comp_identifier.comp_id
10955_pdbx_chem_comp_identifier.type
10956_pdbx_chem_comp_identifier.program
10957_pdbx_chem_comp_identifier.program_version
10958_pdbx_chem_comp_identifier.identifier
10959ALL "SYSTEMATIC NAME" ACDLabs 12.01 beta-D-allopyranose
10960ALL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
10961ALL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DAllpb
10962ALL "COMMON NAME" GMML 1.0 b-D-allopyranose
10963ALL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Allp
10964ALL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 All
10965#
10966loop_
10967_pdbx_chem_comp_feature.comp_id
10968_pdbx_chem_comp_feature.source
10969_pdbx_chem_comp_feature.type
10970_pdbx_chem_comp_feature.value
10971ALL PDB "CARBOHYDRATE ISOMER" D
10972ALL PDB "CARBOHYDRATE RING" pyranose
10973ALL PDB "CARBOHYDRATE ANOMER" beta
10974#
10975loop_
10976_pdbx_chem_comp_audit.comp_id
10977_pdbx_chem_comp_audit.action_type
10978_pdbx_chem_comp_audit.date
10979_pdbx_chem_comp_audit.processing_site
10980ALL "Create component" 1999-07-08 EBI
10981ALL "Modify descriptor" 2011-06-04 RCSB
10982ALL "Modify atom id" 2017-11-07 RCSB
10983ALL "Other modification" 2019-08-12 RCSB
10984ALL "Other modification" 2019-12-19 RCSB
10985#
10986
10987
10988data_MET_LEO2
10989#
10990_chem_comp.id MET_LEO2
10991_chem_comp.name "L-METHIONINE C-TERMINAL DEPROTONATED FRAGMENT"
10992_chem_comp.type "L-PEPTIDE LINKING"
10993_chem_comp.pdbx_type ATOMP
10994_chem_comp.formula "C5 H9 N O2 S"
10995_chem_comp.mon_nstd_parent_comp_id MET
10996_chem_comp.pdbx_synonyms ?
10997_chem_comp.pdbx_formal_charge -2
10998_chem_comp.pdbx_initial_date 2006-12-20
10999_chem_comp.pdbx_modified_date 2008-04-15
11000_chem_comp.pdbx_ambiguous_flag N
11001_chem_comp.pdbx_release_status REL
11002_chem_comp.pdbx_replaced_by ?
11003_chem_comp.pdbx_replaces ?
11004_chem_comp.formula_weight 147.195
11005_chem_comp.one_letter_code M
11006_chem_comp.three_letter_code MET
11007_chem_comp.pdbx_model_coordinates_details ?
11008_chem_comp.pdbx_model_coordinates_missing_flag N
11009_chem_comp.pdbx_ideal_coordinates_details Corina
11010_chem_comp.pdbx_ideal_coordinates_missing_flag N
11011_chem_comp.pdbx_model_coordinates_db_code ?
11012_chem_comp.pdbx_processing_site ?
11013#
11014loop_
11015_chem_comp_atom.comp_id
11016_chem_comp_atom.atom_id
11017_chem_comp_atom.alt_atom_id
11018_chem_comp_atom.type_symbol
11019_chem_comp_atom.charge
11020_chem_comp_atom.pdbx_align
11021_chem_comp_atom.pdbx_aromatic_flag
11022_chem_comp_atom.pdbx_leaving_atom_flag
11023_chem_comp_atom.pdbx_stereo_config
11024_chem_comp_atom.model_Cartn_x
11025_chem_comp_atom.model_Cartn_y
11026_chem_comp_atom.model_Cartn_z
11027_chem_comp_atom.pdbx_model_Cartn_x_ideal
11028_chem_comp_atom.pdbx_model_Cartn_y_ideal
11029_chem_comp_atom.pdbx_model_Cartn_z_ideal
11030_chem_comp_atom.pdbx_ordinal
11031MET_LEO2 N N N -1 1 N N N 16.161 15.756 51.903 1.298 1.801 -0.006 1
11032MET_LEO2 CA CA C 0 1 N N S 15.084 16.739 51.596 1.259 0.413 0.472 2
11033MET_LEO2 C C C 0 1 N N N 13.846 15.930 51.367 2.531 -0.291 0.073 3
11034MET_LEO2 O O O 0 1 N N N 12.795 16.510 51.424 3.390 0.308 -0.550 4
11035MET_LEO2 CB CB C 0 1 N N N 15.401 17.530 50.317 0.061 -0.307 -0.150 5
11036MET_LEO2 CG CG C 0 1 N N N 16.183 18.846 50.502 -1.235 0.330 0.353 6
11037MET_LEO2 SD SD S 0 1 N N N 17.852 18.653 51.063 -2.655 -0.524 -0.384 7
11038MET_LEO2 CE CE C 0 1 N N N 18.614 17.814 49.556 -4.074 0.360 0.321 8
11039MET_LEO2 OXT OXT O -1 1 N Y N 13.865 14.721 51.154 2.701 -1.460 0.375 9
11040MET_LEO2 H H H 0 1 N N N 16.661 15.536 51.065 1.386 1.836 -1.010 10
11041MET_LEO2 HA HA H 0 1 N N N 14.977 17.462 52.418 1.164 0.404 1.558 11
11042MET_LEO2 HB2 1HB H 0 1 N N N 16.009 16.878 49.672 0.110 -0.222 -1.236 12
11043MET_LEO2 HB3 2HB H 0 1 N N N 14.426 17.820 49.898 0.083 -1.360 0.133 13
11044MET_LEO2 HG2 1HG H 0 1 N N N 16.215 19.355 49.527 -1.284 0.245 1.439 14
11045MET_LEO2 HG3 2HG H 0 1 N N N 15.656 19.413 51.284 -1.257 1.383 0.070 15
11046MET_LEO2 HE1 1HE H 0 1 N N N 18.762 18.557 48.758 -4.024 1.411 0.039 16
11047MET_LEO2 HE2 2HE H 0 1 N N N 19.584 17.374 49.832 -4.999 -0.075 -0.059 17
11048MET_LEO2 HE3 3HE H 0 1 N N N 17.940 17.021 49.198 -4.052 0.274 1.408 18
11049#
11050loop_
11051_chem_comp_bond.comp_id
11052_chem_comp_bond.atom_id_1
11053_chem_comp_bond.atom_id_2
11054_chem_comp_bond.value_order
11055_chem_comp_bond.pdbx_aromatic_flag
11056_chem_comp_bond.pdbx_stereo_config
11057_chem_comp_bond.pdbx_ordinal
11058MET_LEO2 N CA SING N N 1
11059MET_LEO2 N H SING N N 2
11060MET_LEO2 CA C SING N N 3
11061MET_LEO2 CA CB SING N N 4
11062MET_LEO2 CA HA SING N N 5
11063MET_LEO2 C O DOUB N N 6
11064MET_LEO2 C OXT SING N N 7
11065MET_LEO2 CB CG SING N N 8
11066MET_LEO2 CB HB2 SING N N 9
11067MET_LEO2 CB HB3 SING N N 10
11068MET_LEO2 CG SD SING N N 11
11069MET_LEO2 CG HG2 SING N N 12
11070MET_LEO2 CG HG3 SING N N 13
11071MET_LEO2 SD CE SING N N 14
11072MET_LEO2 CE HE1 SING N N 15
11073MET_LEO2 CE HE2 SING N N 16
11074MET_LEO2 CE HE3 SING N N 17
11075#
11076loop_
11077_pdbx_chem_comp_descriptor.comp_id
11078_pdbx_chem_comp_descriptor.type
11079_pdbx_chem_comp_descriptor.program
11080_pdbx_chem_comp_descriptor.program_version
11081_pdbx_chem_comp_descriptor.descriptor
11082MET_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CCSC
11083MET_LEO2 InChI InChI 1.01 InChI=1/C5H10NO2S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/q-1/p-1/t4-/m0/s1
11084MET_LEO2 SMILES_CANONICAL CACTVS 3.341 CSCC[C@H]([NH-])C([O-])=O
11085MET_LEO2 SMILES CACTVS 3.341 CSCC[CH]([NH-])C([O-])=O
11086MET_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCC[C@@H](C(=O)[O-])[NH-]
11087MET_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 CSCCC(C(=O)[O-])[NH-]
11088#
11089loop_
11090_pdbx_chem_comp_identifier.comp_id
11091_pdbx_chem_comp_identifier.type
11092_pdbx_chem_comp_identifier.program
11093_pdbx_chem_comp_identifier.program_version
11094_pdbx_chem_comp_identifier.identifier
11095MET_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-4-(methylsulfanyl)butanoate
11096MET_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-4-methylsulfanyl-butanoate
11097#
11098
11099
11100data_A2G
11101#
11102_chem_comp.id A2G
11103_chem_comp.name N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
11104_chem_comp.type "D-saccharide, alpha linking"
11105_chem_comp.pdbx_type ATOMS
11106_chem_comp.formula "C8 H15 N O6"
11107_chem_comp.mon_nstd_parent_comp_id ?
11108_chem_comp.pdbx_synonyms ?
11109_chem_comp.pdbx_formal_charge 0
11110_chem_comp.pdbx_initial_date 1999-07-08
11111_chem_comp.pdbx_modified_date 2019-12-09
11112_chem_comp.pdbx_ambiguous_flag N
11113_chem_comp.pdbx_release_status REL
11114_chem_comp.pdbx_replaced_by ?
11115_chem_comp.pdbx_replaces ?
11116_chem_comp.formula_weight 221.208
11117_chem_comp.one_letter_code ?
11118_chem_comp.three_letter_code A2G
11119_chem_comp.pdbx_model_coordinates_details ?
11120_chem_comp.pdbx_model_coordinates_missing_flag N
11121_chem_comp.pdbx_ideal_coordinates_details Corina
11122_chem_comp.pdbx_ideal_coordinates_missing_flag N
11123_chem_comp.pdbx_model_coordinates_db_code 1D0H
11124_chem_comp.pdbx_subcomponent_list ?
11125_chem_comp.pdbx_processing_site RCSB
11126#
11127loop_
11128_chem_comp_atom.comp_id
11129_chem_comp_atom.atom_id
11130_chem_comp_atom.alt_atom_id
11131_chem_comp_atom.type_symbol
11132_chem_comp_atom.charge
11133_chem_comp_atom.pdbx_align
11134_chem_comp_atom.pdbx_aromatic_flag
11135_chem_comp_atom.pdbx_leaving_atom_flag
11136_chem_comp_atom.pdbx_stereo_config
11137_chem_comp_atom.model_Cartn_x
11138_chem_comp_atom.model_Cartn_y
11139_chem_comp_atom.model_Cartn_z
11140_chem_comp_atom.pdbx_model_Cartn_x_ideal
11141_chem_comp_atom.pdbx_model_Cartn_y_ideal
11142_chem_comp_atom.pdbx_model_Cartn_z_ideal
11143_chem_comp_atom.pdbx_component_atom_id
11144_chem_comp_atom.pdbx_component_comp_id
11145_chem_comp_atom.pdbx_ordinal
11146A2G O O O 0 1 N N N -5.612 11.751 77.615 -1.252 -1.038 -0.470 O A2G 1
11147A2G C1 C1 C 0 1 N N S -5.734 10.437 77.081 0.092 -1.175 -0.005 C1 A2G 2
11148A2G O1 O1 O 0 1 N Y N -7.066 10.103 76.864 0.084 -1.632 1.349 O1 A2G 3
11149A2G C2 C2 C 0 1 N N R -4.970 9.427 77.919 0.798 0.181 -0.082 C2 A2G 4
11150A2G N2 N2 N 0 1 N N N -5.227 8.059 77.552 2.158 0.055 0.449 N2 A2G 5
11151A2G C3 C3 C 0 1 N N R -5.269 9.590 79.411 0.016 1.203 0.749 C3 A2G 6
11152A2G O3 O3 O 0 1 N N N -4.423 8.760 80.199 0.627 2.489 0.624 O3 A2G 7
11153A2G C4 C4 C 0 1 N N R -5.097 10.998 79.898 -1.425 1.268 0.234 C4 A2G 8
11154A2G O4 O4 O 0 1 N N N -3.702 11.231 80.050 -1.428 1.730 -1.118 O4 A2G 9
11155A2G C5 C5 C 0 1 N N R -5.779 12.014 78.997 -2.045 -0.130 0.298 C5 A2G 10
11156A2G C6 C6 C 0 1 N N N -5.250 13.419 79.214 -3.465 -0.085 -0.271 C6 A2G 11
11157A2G O6 O6 O 0 1 N N N -6.015 14.280 80.023 -4.085 -1.362 -0.105 O6 A2G 12
11158A2G C7 C7 C 0 1 N N N -4.545 7.133 76.933 3.158 -0.365 -0.351 C7 A2G 13
11159A2G O7 O7 O 0 1 N N N -3.358 7.160 76.598 2.932 -0.639 -1.511 O7 A2G 14
11160A2G C8 C8 C 0 1 N N N -5.417 5.932 76.619 4.556 -0.494 0.195 C8 A2G 15
11161A2G H1 H1 H 0 1 N N N -5.259 10.414 76.089 0.620 -1.896 -0.629 H1 A2G 16
11162A2G HO1 HO1 H 0 1 N Y N -7.119 9.224 76.508 -0.350 -2.488 1.472 HO1 A2G 17
11163A2G H2 H2 H 0 1 N N N -3.911 9.643 77.716 0.841 0.511 -1.120 H2 A2G 18
11164A2G HN2 HN2 H 0 1 N N N -6.134 7.747 77.835 2.338 0.275 1.377 HN2 A2G 19
11165A2G H3 H3 H 0 1 N N N -6.324 9.299 79.524 0.016 0.898 1.796 H3 A2G 20
11166A2G HO3 HO3 H 0 1 N Y N -4.629 8.880 81.119 0.183 3.186 1.125 HO3 A2G 21
11167A2G H4 H4 H 0 1 N N N -5.597 11.126 80.870 -2.003 1.953 0.854 H4 A2G 22
11168A2G HO4 HO4 H 0 1 N Y N -3.560 12.118 80.359 -2.310 1.796 -1.510 HO4 A2G 23
11169A2G H5 H5 H 0 1 N N N -6.840 11.931 79.275 -2.079 -0.465 1.335 H5 A2G 24
11170A2G H6 H6 H 0 1 N N N -4.265 13.320 79.694 -4.044 0.671 0.258 H6 A2G 25
11171A2G H8 H8 H 0 1 N N N -4.822 5.176 76.086 4.564 -0.206 1.247 H8 A2G 26
11172A2G H8A H8A H 0 1 N N N -5.801 5.503 77.556 4.890 -1.527 0.099 H8A A2G 27
11173A2G H8B H8B H 0 1 N N N -6.261 6.247 75.987 5.227 0.158 -0.365 H8B A2G 28
11174A2G H14 H14 H 0 1 N N N -5.178 13.891 78.223 -3.424 0.164 -1.331 H14 A2G 29
11175A2G H15 H15 H 0 1 N Y N -5.584 15.125 80.083 -4.989 -1.407 -0.444 H15 A2G 30
11176#
11177loop_
11178_chem_comp_bond.comp_id
11179_chem_comp_bond.atom_id_1
11180_chem_comp_bond.atom_id_2
11181_chem_comp_bond.value_order
11182_chem_comp_bond.pdbx_aromatic_flag
11183_chem_comp_bond.pdbx_stereo_config
11184_chem_comp_bond.pdbx_ordinal
11185A2G O C5 SING N N 1
11186A2G C1 O SING N N 2
11187A2G C1 C2 SING N N 3
11188A2G C1 H1 SING N N 4
11189A2G O1 C1 SING N N 5
11190A2G O1 HO1 SING N N 6
11191A2G C2 C3 SING N N 7
11192A2G C2 H2 SING N N 8
11193A2G N2 C2 SING N N 9
11194A2G N2 HN2 SING N N 10
11195A2G C3 C4 SING N N 11
11196A2G C3 O3 SING N N 12
11197A2G C3 H3 SING N N 13
11198A2G O3 HO3 SING N N 14
11199A2G C4 O4 SING N N 15
11200A2G C4 H4 SING N N 16
11201A2G O4 HO4 SING N N 17
11202A2G C5 C4 SING N N 18
11203A2G C5 C6 SING N N 19
11204A2G C5 H5 SING N N 20
11205A2G C6 O6 SING N N 21
11206A2G C6 H6 SING N N 22
11207A2G C7 N2 SING N N 23
11208A2G O7 C7 DOUB N N 24
11209A2G C8 C7 SING N N 25
11210A2G C8 H8 SING N N 26
11211A2G C8 H8A SING N N 27
11212A2G C8 H8B SING N N 28
11213A2G C6 H14 SING N N 29
11214A2G O6 H15 SING N N 30
11215#
11216loop_
11217_pdbx_chem_comp_descriptor.comp_id
11218_pdbx_chem_comp_descriptor.type
11219_pdbx_chem_comp_descriptor.program
11220_pdbx_chem_comp_descriptor.program_version
11221_pdbx_chem_comp_descriptor.descriptor
11222A2G SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
11223A2G SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O"
11224A2G SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
11225A2G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O"
11226A2G SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
11227A2G InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1"
11228A2G InChIKey InChI 1.03 OVRNDRQMDRJTHS-CBQIKETKSA-N
11229#
11230loop_
11231_pdbx_chem_comp_identifier.comp_id
11232_pdbx_chem_comp_identifier.type
11233_pdbx_chem_comp_identifier.program
11234_pdbx_chem_comp_identifier.program_version
11235_pdbx_chem_comp_identifier.identifier
11236A2G "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-alpha-D-galactopyranose"
11237A2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide"
11238A2G "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpNAca
11239A2G "COMMON NAME" GMML 1.0 N-acetyl-a-D-galactopyranosamine
11240A2G "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GalpNAc
11241A2G "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalNAc
11242#
11243loop_
11244_pdbx_chem_comp_feature.comp_id
11245_pdbx_chem_comp_feature.source
11246_pdbx_chem_comp_feature.type
11247_pdbx_chem_comp_feature.value
11248A2G PDB "CARBOHYDRATE ISOMER" D
11249A2G PDB "CARBOHYDRATE RING" pyranose
11250A2G PDB "CARBOHYDRATE ANOMER" alpha
11251#
11252loop_
11253_pdbx_chem_comp_audit.comp_id
11254_pdbx_chem_comp_audit.action_type
11255_pdbx_chem_comp_audit.date
11256_pdbx_chem_comp_audit.processing_site
11257A2G "Create component" 1999-07-08 RCSB
11258A2G "Modify descriptor" 2011-06-04 RCSB
11259A2G "Other modification" 2019-08-12 RCSB
11260A2G "Other modification" 2019-12-19 RCSB
11261#
11262
11263
11264data_HIS_LFZW_DHD1
11265#
11266_chem_comp.id HIS_LFZW_DHD1
11267_chem_comp.name "L-HISTIDINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED ND1"
11268_chem_comp.type "L-PEPTIDE LINKING"
11269_chem_comp.pdbx_type ATOMP
11270_chem_comp.formula "C6 H9 N3 O2"
11271_chem_comp.mon_nstd_parent_comp_id HIS
11272_chem_comp.pdbx_synonyms ?
11273_chem_comp.pdbx_formal_charge 0
11274_chem_comp.pdbx_initial_date 2006-12-22
11275_chem_comp.pdbx_modified_date 2008-04-15
11276_chem_comp.pdbx_ambiguous_flag N
11277_chem_comp.pdbx_release_status REL
11278_chem_comp.pdbx_replaced_by ?
11279_chem_comp.pdbx_replaces ?
11280_chem_comp.formula_weight 155.155
11281_chem_comp.one_letter_code H
11282_chem_comp.three_letter_code HIS
11283_chem_comp.pdbx_model_coordinates_details ?
11284_chem_comp.pdbx_model_coordinates_missing_flag N
11285_chem_comp.pdbx_ideal_coordinates_details Corina
11286_chem_comp.pdbx_ideal_coordinates_missing_flag N
11287_chem_comp.pdbx_model_coordinates_db_code ?
11288_chem_comp.pdbx_processing_site ?
11289#
11290loop_
11291_chem_comp_atom.comp_id
11292_chem_comp_atom.atom_id
11293_chem_comp_atom.alt_atom_id
11294_chem_comp_atom.type_symbol
11295_chem_comp_atom.charge
11296_chem_comp_atom.pdbx_align
11297_chem_comp_atom.pdbx_aromatic_flag
11298_chem_comp_atom.pdbx_leaving_atom_flag
11299_chem_comp_atom.pdbx_stereo_config
11300_chem_comp_atom.model_Cartn_x
11301_chem_comp_atom.model_Cartn_y
11302_chem_comp_atom.model_Cartn_z
11303_chem_comp_atom.pdbx_model_Cartn_x_ideal
11304_chem_comp_atom.pdbx_model_Cartn_y_ideal
11305_chem_comp_atom.pdbx_model_Cartn_z_ideal
11306_chem_comp_atom.pdbx_ordinal
11307HIS_LFZW_DHD1 N N N 1 1 N N N 33.472 42.685 -4.610 0.899 1.454 0.711 1
11308HIS_LFZW_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.086 0.033 0.392 2
11309HIS_LFZW_DHD1 C C C 0 1 N N N 33.773 42.279 -7.040 2.525 -0.212 0.015 3
11310HIS_LFZW_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 2.937 -1.353 -0.109 4
11311HIS_LFZW_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.180 -0.350 -0.779 5
11312HIS_LFZW_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -1.262 -0.222 -0.361 6
11313HIS_LFZW_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 -1.832 -0.817 0.698 7
11314HIS_LFZW_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -2.204 0.513 -0.982 8
11315HIS_LFZW_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -3.092 -0.481 0.753 9
11316HIS_LFZW_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 -3.365 0.348 -0.277 10
11317HIS_LFZW_DHD1 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 3.277 0.731 -0.165 11
11318HIS_LFZW_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 0.831 -0.572 1.262 12
11319HIS_LFZW_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.375 0.313 -1.622 13
11320HIS_LFZW_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.383 -1.380 -1.074 14
11321HIS_LFZW_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -2.069 1.118 -1.867 15
11322HIS_LFZW_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.798 -0.810 1.501 16
11323HIS_LFZW_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 -4.223 0.753 -0.477 17
11324HIS_LFZW_DHD1 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 1.136 2.014 -0.094 18
11325HIS_LFZW_DHD1 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 -0.064 1.618 0.964 19
11326HIS_LFZW_DHD1 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 1.497 1.707 1.484 20
11327#
11328loop_
11329_chem_comp_bond.comp_id
11330_chem_comp_bond.atom_id_1
11331_chem_comp_bond.atom_id_2
11332_chem_comp_bond.value_order
11333_chem_comp_bond.pdbx_aromatic_flag
11334_chem_comp_bond.pdbx_stereo_config
11335_chem_comp_bond.pdbx_ordinal
11336HIS_LFZW_DHD1 N CA SING N N 1
11337HIS_LFZW_DHD1 CA C SING N N 2
11338HIS_LFZW_DHD1 CA CB SING N N 3
11339HIS_LFZW_DHD1 CA HA SING N N 4
11340HIS_LFZW_DHD1 C O DOUB N N 5
11341HIS_LFZW_DHD1 C OXT SING N N 6
11342HIS_LFZW_DHD1 CB CG SING N N 7
11343HIS_LFZW_DHD1 CB HB2 SING N N 8
11344HIS_LFZW_DHD1 CB HB3 SING N N 9
11345HIS_LFZW_DHD1 CG ND1 SING Y N 10
11346HIS_LFZW_DHD1 CG CD2 DOUB Y N 11
11347HIS_LFZW_DHD1 ND1 CE1 DOUB Y N 12
11348HIS_LFZW_DHD1 CD2 NE2 SING Y N 13
11349HIS_LFZW_DHD1 CD2 HD2 SING N N 14
11350HIS_LFZW_DHD1 CE1 NE2 SING Y N 15
11351HIS_LFZW_DHD1 CE1 HE1 SING N N 16
11352HIS_LFZW_DHD1 NE2 HE2 SING N N 17
11353HIS_LFZW_DHD1 H1 N SING N N 18
11354HIS_LFZW_DHD1 H2 N SING N N 19
11355HIS_LFZW_DHD1 H3 N SING N N 20
11356#
11357loop_
11358_pdbx_chem_comp_descriptor.comp_id
11359_pdbx_chem_comp_descriptor.type
11360_pdbx_chem_comp_descriptor.program
11361_pdbx_chem_comp_descriptor.program_version
11362_pdbx_chem_comp_descriptor.descriptor
11363HIS_LFZW_DHD1 SMILES ACDLabs 10.04 O=C([O-])C(Cc1ncnc1)[NH3+]
11364HIS_LFZW_DHD1 InChI InChI 1.01 InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
11365HIS_LFZW_DHD1 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O
11366HIS_LFZW_DHD1 SMILES CACTVS 3.341 [NH3+][CH](Cc1c[nH]cn1)C([O-])=O
11367HIS_LFZW_DHD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)C[C@@H](C(=O)[O-])[NH3+]
11368HIS_LFZW_DHD1 SMILES "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)CC(C(=O)[O-])[NH3+]
11369#
11370loop_
11371_pdbx_chem_comp_identifier.comp_id
11372_pdbx_chem_comp_identifier.type
11373_pdbx_chem_comp_identifier.program
11374_pdbx_chem_comp_identifier.program_version
11375_pdbx_chem_comp_identifier.identifier
11376HIS_LFZW_DHD1 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
11377HIS_LFZW_DHD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoate
11378#
11379
11380
11381data_HIS_LL_DHD1
11382#
11383_chem_comp.id HIS_LL_DHD1
11384_chem_comp.name "L-HISTIDINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1"
11385_chem_comp.type "L-PEPTIDE LINKING"
11386_chem_comp.pdbx_type ATOMP
11387_chem_comp.formula "C6 H7 N3 O"
11388_chem_comp.mon_nstd_parent_comp_id HIS
11389_chem_comp.pdbx_synonyms ?
11390_chem_comp.pdbx_formal_charge -2
11391_chem_comp.pdbx_initial_date 2006-12-22
11392_chem_comp.pdbx_modified_date 2008-04-15
11393_chem_comp.pdbx_ambiguous_flag N
11394_chem_comp.pdbx_release_status REL
11395_chem_comp.pdbx_replaced_by ?
11396_chem_comp.pdbx_replaces ?
11397_chem_comp.formula_weight 137.139
11398_chem_comp.one_letter_code H
11399_chem_comp.three_letter_code HIS
11400_chem_comp.pdbx_model_coordinates_details ?
11401_chem_comp.pdbx_model_coordinates_missing_flag N
11402_chem_comp.pdbx_ideal_coordinates_details Corina
11403_chem_comp.pdbx_ideal_coordinates_missing_flag N
11404_chem_comp.pdbx_model_coordinates_db_code ?
11405_chem_comp.pdbx_processing_site ?
11406#
11407loop_
11408_chem_comp_atom.comp_id
11409_chem_comp_atom.atom_id
11410_chem_comp_atom.alt_atom_id
11411_chem_comp_atom.type_symbol
11412_chem_comp_atom.charge
11413_chem_comp_atom.pdbx_align
11414_chem_comp_atom.pdbx_aromatic_flag
11415_chem_comp_atom.pdbx_leaving_atom_flag
11416_chem_comp_atom.pdbx_stereo_config
11417_chem_comp_atom.model_Cartn_x
11418_chem_comp_atom.model_Cartn_y
11419_chem_comp_atom.model_Cartn_z
11420_chem_comp_atom.pdbx_model_Cartn_x_ideal
11421_chem_comp_atom.pdbx_model_Cartn_y_ideal
11422_chem_comp_atom.pdbx_model_Cartn_z_ideal
11423_chem_comp_atom.pdbx_ordinal
11424HIS_LL_DHD1 N N N -1 1 N N N 33.472 42.685 -4.610 1.342 0.528 1.335 1
11425HIS_LL_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.443 -0.164 0.043 2
11426HIS_LL_DHD1 C C C -1 1 N N N 33.773 42.279 -7.040 2.830 0.019 -0.518 3
11427HIS_LL_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 3.788 -0.377 0.101 4
11428HIS_LL_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.418 0.422 -0.930 5
11429HIS_LL_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -0.974 0.131 -0.430 6
11430HIS_LL_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 -1.466 -1.080 -0.129 7
11431HIS_LL_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.938 1.042 -0.200 8
11432HIS_LL_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -2.701 -0.954 0.273 9
11433HIS_LL_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 -3.035 0.354 0.244 10
11434HIS_LL_DHD1 H H H 0 1 N N N 33.485 42.227 -3.721 1.522 1.516 1.231 11
11435HIS_LL_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 1.245 -1.226 0.184 12
11436HIS_LL_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.560 1.500 -1.003 13
11437HIS_LL_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.552 -0.029 -1.913 14
11438HIS_LL_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.861 2.110 -0.339 15
11439HIS_LL_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.348 -1.763 0.581 16
11440HIS_LL_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 -3.892 0.735 0.493 17
11441#
11442loop_
11443_chem_comp_bond.comp_id
11444_chem_comp_bond.atom_id_1
11445_chem_comp_bond.atom_id_2
11446_chem_comp_bond.value_order
11447_chem_comp_bond.pdbx_aromatic_flag
11448_chem_comp_bond.pdbx_stereo_config
11449_chem_comp_bond.pdbx_ordinal
11450HIS_LL_DHD1 N CA SING N N 1
11451HIS_LL_DHD1 N H SING N N 2
11452HIS_LL_DHD1 CA C SING N N 3
11453HIS_LL_DHD1 CA CB SING N N 4
11454HIS_LL_DHD1 CA HA SING N N 5
11455HIS_LL_DHD1 C O DOUB N N 6
11456HIS_LL_DHD1 CB CG SING N N 7
11457HIS_LL_DHD1 CB HB2 SING N N 8
11458HIS_LL_DHD1 CB HB3 SING N N 9
11459HIS_LL_DHD1 CG ND1 SING Y N 10
11460HIS_LL_DHD1 CG CD2 DOUB Y N 11
11461HIS_LL_DHD1 ND1 CE1 DOUB Y N 12
11462HIS_LL_DHD1 CD2 NE2 SING Y N 13
11463HIS_LL_DHD1 CD2 HD2 SING N N 14
11464HIS_LL_DHD1 CE1 NE2 SING Y N 15
11465HIS_LL_DHD1 CE1 HE1 SING N N 16
11466HIS_LL_DHD1 NE2 HE2 SING N N 17
11467#
11468loop_
11469_pdbx_chem_comp_descriptor.comp_id
11470_pdbx_chem_comp_descriptor.type
11471_pdbx_chem_comp_descriptor.program
11472_pdbx_chem_comp_descriptor.program_version
11473_pdbx_chem_comp_descriptor.descriptor
11474HIS_LL_DHD1 SMILES ACDLabs 10.04 O=[C-]C([NH-])Cc1ncnc1
11475HIS_LL_DHD1 InChI InChI 1.01 InChI=1/C6H7N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,7H,1H2,(H,8,9)/q-2/t5-/m0/s1
11476HIS_LL_DHD1 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[nH]cn1)[C-]=O
11477HIS_LL_DHD1 SMILES CACTVS 3.341 [NH-][CH](Cc1c[nH]cn1)[C-]=O
11478HIS_LL_DHD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)C[C@@H]([C-]=O)[NH-]
11479HIS_LL_DHD1 SMILES "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)CC([C-]=O)[NH-]
11480#
11481loop_
11482_pdbx_chem_comp_identifier.comp_id
11483_pdbx_chem_comp_identifier.type
11484_pdbx_chem_comp_identifier.program
11485_pdbx_chem_comp_identifier.program_version
11486_pdbx_chem_comp_identifier.identifier
11487HIS_LL_DHD1 "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(1H-imidazol-4-ylmethyl)-2-oxoethan-2-idyl]azanide
11488HIS_LL_DHD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]azanide
11489#
11490
11491
11492data_ADN
11493#
11494_chem_comp.id ADN
11495_chem_comp.name ADENOSINE
11496_chem_comp.type NON-POLYMER
11497_chem_comp.pdbx_type HETAIN
11498_chem_comp.formula "C10 H13 N5 O4"
11499_chem_comp.mon_nstd_parent_comp_id ?
11500_chem_comp.pdbx_synonyms ?
11501_chem_comp.pdbx_formal_charge 0
11502_chem_comp.pdbx_initial_date 1999-07-08
11503_chem_comp.pdbx_modified_date 2011-06-04
11504_chem_comp.pdbx_ambiguous_flag N
11505_chem_comp.pdbx_release_status REL
11506_chem_comp.pdbx_replaced_by ?
11507_chem_comp.pdbx_replaces ?
11508_chem_comp.formula_weight 267.241
11509_chem_comp.one_letter_code ?
11510_chem_comp.three_letter_code ADN
11511_chem_comp.pdbx_model_coordinates_details ?
11512_chem_comp.pdbx_model_coordinates_missing_flag N
11513_chem_comp.pdbx_ideal_coordinates_details ?
11514_chem_comp.pdbx_ideal_coordinates_missing_flag N
11515_chem_comp.pdbx_model_coordinates_db_code 1BX4
11516_chem_comp.pdbx_subcomponent_list ?
11517_chem_comp.pdbx_processing_site RCSB
11518#
11519loop_
11520_chem_comp_atom.comp_id
11521_chem_comp_atom.atom_id
11522_chem_comp_atom.alt_atom_id
11523_chem_comp_atom.type_symbol
11524_chem_comp_atom.charge
11525_chem_comp_atom.pdbx_align
11526_chem_comp_atom.pdbx_aromatic_flag
11527_chem_comp_atom.pdbx_leaving_atom_flag
11528_chem_comp_atom.pdbx_stereo_config
11529_chem_comp_atom.model_Cartn_x
11530_chem_comp_atom.model_Cartn_y
11531_chem_comp_atom.model_Cartn_z
11532_chem_comp_atom.pdbx_model_Cartn_x_ideal
11533_chem_comp_atom.pdbx_model_Cartn_y_ideal
11534_chem_comp_atom.pdbx_model_Cartn_z_ideal
11535_chem_comp_atom.pdbx_component_atom_id
11536_chem_comp_atom.pdbx_component_comp_id
11537_chem_comp_atom.pdbx_ordinal
11538ADN "O5'" O5* O 0 1 N N N 41.304 18.534 40.336 -2.224 0.992 -4.318 "O5'" ADN 1
11539ADN "C5'" C5* C 0 1 N N N 40.267 18.968 39.461 -1.228 -0.026 -4.200 "C5'" ADN 2
11540ADN "C4'" C4* C 0 1 N N R 40.492 18.124 38.214 -0.217 0.372 -3.123 "C4'" ADN 3
11541ADN "O4'" O4* O 0 1 N N N 40.463 16.696 38.532 -0.871 0.501 -1.842 "O4'" ADN 4
11542ADN "C3'" C3* C 0 1 N N S 39.323 18.273 37.235 0.826 -0.748 -2.921 "C3'" ADN 5
11543ADN "O3'" O3* O 0 1 N N N 39.772 19.164 36.205 2.023 -0.455 -3.645 "O3'" ADN 6
11544ADN "C2'" C2* C 0 1 N N R 39.068 16.862 36.663 1.097 -0.740 -1.398 "C2'" ADN 7
11545ADN "O2'" O2* O 0 1 N Y N 38.967 16.826 35.235 2.470 -0.444 -1.136 "O2'" ADN 8
11546ADN "C1'" C1* C 0 1 N N R 40.233 16.066 37.280 0.182 0.382 -0.862 "C1'" ADN 9
11547ADN N9 N9 N 0 1 Y N N 40.065 14.598 37.304 -0.372 0.009 0.440 N9 ADN 10
11548ADN C8 C8 C 0 1 Y N N 39.114 13.871 38.035 -1.525 -0.685 0.657 C8 ADN 11
11549ADN N7 N7 N 0 1 Y N N 39.167 12.571 37.855 -1.717 -0.841 1.935 N7 ADN 12
11550ADN C5 C5 C 0 1 Y N N 40.222 12.408 36.942 -0.699 -0.262 2.617 C5 ADN 13
11551ADN C6 C6 C 0 1 Y N N 40.806 11.250 36.309 -0.383 -0.109 3.978 C6 ADN 14
11552ADN N6 N6 N 0 1 N N N 40.384 10.000 36.521 -1.206 -0.632 4.959 N6 ADN 15
11553ADN N1 N1 N 0 1 Y N N 41.834 11.467 35.456 0.728 0.543 4.300 N1 ADN 16
11554ADN C2 C2 C 0 1 Y N N 42.267 12.717 35.240 1.520 1.045 3.370 C2 ADN 17
11555ADN N3 N3 N 0 1 Y N N 41.808 13.867 35.762 1.261 0.932 2.084 N3 ADN 18
11556ADN C4 C4 C 0 1 Y N N 40.782 13.641 36.606 0.172 0.295 1.667 C4 ADN 19
11557ADN "HO5'" *HO5 H 0 0 N N N 41.163 19.060 41.114 -2.839 0.702 -5.006 "HO5'" ADN 20
11558ADN "H5'1" 1H5* H 0 0 N N N 39.239 18.900 39.888 -0.714 -0.145 -5.154 "H5'1" ADN 21
11559ADN "H5'2" 2H5* H 0 0 N N N 40.242 20.067 39.279 -1.702 -0.967 -3.923 "H5'2" ADN 22
11560ADN "H4'" H4* H 0 1 N N N 41.468 18.464 37.797 0.276 1.305 -3.393 "H4'" ADN 23
11561ADN "H3'" H3* H 0 1 N N N 38.389 18.672 37.695 0.419 -1.710 -3.233 "H3'" ADN 24
11562ADN "HO3'" *HO3 H 0 0 N N N 39.047 19.256 35.597 1.780 -0.413 -4.580 "HO3'" ADN 25
11563ADN "H2'" H2* H 0 1 N N N 38.075 16.428 36.926 0.823 -1.698 -0.956 "H2'" ADN 26
11564ADN "HO2'" *HO2 H 0 0 N Y N 38.810 15.957 34.883 2.992 -1.147 -1.546 "HO2'" ADN 27
11565ADN "H1'" H1* H 0 1 N N N 41.145 16.108 36.639 0.735 1.318 -0.784 "H1'" ADN 28
11566ADN H8 H8 H 0 1 N N N 38.361 14.300 38.717 -2.182 -1.052 -0.116 H8 ADN 29
11567ADN HN61 1HN6 H 0 0 N N N 40.796 9.181 36.073 -0.975 -0.523 5.895 HN61 ADN 30
11568ADN HN62 2HN6 H 0 0 N N N 39.384 9.981 36.320 -2.017 -1.104 4.712 HN62 ADN 31
11569ADN H2 H2 H 0 1 N N N 43.113 12.811 34.539 2.413 1.569 3.676 H2 ADN 32
11570#
11571loop_
11572_chem_comp_bond.comp_id
11573_chem_comp_bond.atom_id_1
11574_chem_comp_bond.atom_id_2
11575_chem_comp_bond.value_order
11576_chem_comp_bond.pdbx_aromatic_flag
11577_chem_comp_bond.pdbx_stereo_config
11578_chem_comp_bond.pdbx_ordinal
11579ADN "O5'" "C5'" SING N N 1
11580ADN "O5'" "HO5'" SING N N 2
11581ADN "C5'" "C4'" SING N N 3
11582ADN "C5'" "H5'1" SING N N 4
11583ADN "C5'" "H5'2" SING N N 5
11584ADN "C4'" "O4'" SING N N 6
11585ADN "C4'" "C3'" SING N N 7
11586ADN "C4'" "H4'" SING N N 8
11587ADN "O4'" "C1'" SING N N 9
11588ADN "C3'" "O3'" SING N N 10
11589ADN "C3'" "C2'" SING N N 11
11590ADN "C3'" "H3'" SING N N 12
11591ADN "O3'" "HO3'" SING N N 13
11592ADN "C2'" "O2'" SING N N 14
11593ADN "C2'" "C1'" SING N N 15
11594ADN "C2'" "H2'" SING N N 16
11595ADN "O2'" "HO2'" SING N N 17
11596ADN "C1'" N9 SING N N 18
11597ADN "C1'" "H1'" SING N N 19
11598ADN N9 C8 SING Y N 20
11599ADN N9 C4 SING Y N 21
11600ADN C8 N7 DOUB Y N 22
11601ADN C8 H8 SING N N 23
11602ADN N7 C5 SING Y N 24
11603ADN C5 C6 SING Y N 25
11604ADN C5 C4 DOUB Y N 26
11605ADN C6 N6 SING N N 27
11606ADN C6 N1 DOUB Y N 28
11607ADN N6 HN61 SING N N 29
11608ADN N6 HN62 SING N N 30
11609ADN N1 C2 SING Y N 31
11610ADN C2 N3 DOUB Y N 32
11611ADN C2 H2 SING N N 33
11612ADN N3 C4 SING Y N 34
11613#
11614loop_
11615_pdbx_chem_comp_descriptor.comp_id
11616_pdbx_chem_comp_descriptor.type
11617_pdbx_chem_comp_descriptor.program
11618_pdbx_chem_comp_descriptor.program_version
11619_pdbx_chem_comp_descriptor.descriptor
11620ADN SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N"
11621ADN SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"
11622ADN SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O"
11623ADN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N"
11624ADN SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N"
11625ADN InChI InChI 1.03 "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1"
11626ADN InChIKey InChI 1.03 OIRDTQYFTABQOQ-KQYNXXCUSA-N
11627#
11628loop_
11629_pdbx_chem_comp_identifier.comp_id
11630_pdbx_chem_comp_identifier.type
11631_pdbx_chem_comp_identifier.program
11632_pdbx_chem_comp_identifier.program_version
11633_pdbx_chem_comp_identifier.identifier
11634ADN "SYSTEMATIC NAME" ACDLabs 10.04 adenosine
11635ADN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
11636#
11637loop_
11638_pdbx_chem_comp_audit.comp_id
11639_pdbx_chem_comp_audit.action_type
11640_pdbx_chem_comp_audit.date
11641_pdbx_chem_comp_audit.processing_site
11642ADN "Create component" 1999-07-08 RCSB
11643ADN "Modify descriptor" 2011-06-04 RCSB
11644#
11645
11646
11647data_SER_LFZW
11648#
11649_chem_comp.id SER_LFZW
11650_chem_comp.name "L-SERINE FREE ZWITTERION"
11651_chem_comp.type "L-PEPTIDE LINKING"
11652_chem_comp.pdbx_type ATOMP
11653_chem_comp.formula "C3 H7 N O3"
11654_chem_comp.mon_nstd_parent_comp_id SER
11655_chem_comp.pdbx_synonyms ?
11656_chem_comp.pdbx_formal_charge 0
11657_chem_comp.pdbx_initial_date 2006-12-20
11658_chem_comp.pdbx_modified_date 2008-04-15
11659_chem_comp.pdbx_ambiguous_flag N
11660_chem_comp.pdbx_release_status REL
11661_chem_comp.pdbx_replaced_by ?
11662_chem_comp.pdbx_replaces ?
11663_chem_comp.formula_weight 105.093
11664_chem_comp.one_letter_code S
11665_chem_comp.three_letter_code SER
11666_chem_comp.pdbx_model_coordinates_details ?
11667_chem_comp.pdbx_model_coordinates_missing_flag N
11668_chem_comp.pdbx_ideal_coordinates_details Corina
11669_chem_comp.pdbx_ideal_coordinates_missing_flag N
11670_chem_comp.pdbx_model_coordinates_db_code ?
11671_chem_comp.pdbx_processing_site ?
11672#
11673loop_
11674_chem_comp_atom.comp_id
11675_chem_comp_atom.atom_id
11676_chem_comp_atom.alt_atom_id
11677_chem_comp_atom.type_symbol
11678_chem_comp_atom.charge
11679_chem_comp_atom.pdbx_align
11680_chem_comp_atom.pdbx_aromatic_flag
11681_chem_comp_atom.pdbx_leaving_atom_flag
11682_chem_comp_atom.pdbx_stereo_config
11683_chem_comp_atom.model_Cartn_x
11684_chem_comp_atom.model_Cartn_y
11685_chem_comp_atom.model_Cartn_z
11686_chem_comp_atom.pdbx_model_Cartn_x_ideal
11687_chem_comp_atom.pdbx_model_Cartn_y_ideal
11688_chem_comp_atom.pdbx_model_Cartn_z_ideal
11689_chem_comp_atom.pdbx_ordinal
11690SER_LFZW N N N 1 1 N N N 88.198 -7.658 -9.979 0.449 1.592 -0.226 1
11691SER_LFZW CA CA C 0 1 N N S 87.782 -7.276 -11.358 0.222 0.156 -0.431 2
11692SER_LFZW C C C 0 1 N N N 88.571 -6.062 -11.818 -1.196 -0.188 -0.052 3
11693SER_LFZW O O O 0 1 N N N 89.008 -5.296 -10.944 -1.648 -1.288 -0.317 4
11694SER_LFZW CB CB C 0 1 N N N 86.286 -6.966 -11.391 1.191 -0.644 0.441 5
11695SER_LFZW OG OG O 0 1 N N N 85.543 -8.096 -10.989 2.531 -0.407 0.004 6
11696SER_LFZW OXT OXT O -1 1 N Y N 88.737 -5.884 -13.035 -1.890 0.635 0.521 7
11697SER_LFZW HA HA H 0 1 N N N 87.986 -8.118 -12.036 0.387 -0.092 -1.480 8
11698SER_LFZW HB2 1HB H 0 1 N N N 86.074 -6.132 -10.706 1.088 -0.332 1.480 9
11699SER_LFZW HB3 2HB H 0 1 N N N 85.999 -6.695 -12.418 0.964 -1.707 0.357 10
11700SER_LFZW HG HG H 0 1 N N N 85.376 -8.650 -11.742 3.201 -0.883 0.514 11
11701SER_LFZW H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 1.398 1.822 -0.480 12
11702SER_LFZW H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 -0.190 2.120 -0.801 13
11703SER_LFZW H3 H3 H 0 1 N N N 87.779 -8.533 -9.735 0.296 1.822 0.745 14
11704#
11705loop_
11706_chem_comp_bond.comp_id
11707_chem_comp_bond.atom_id_1
11708_chem_comp_bond.atom_id_2
11709_chem_comp_bond.value_order
11710_chem_comp_bond.pdbx_aromatic_flag
11711_chem_comp_bond.pdbx_stereo_config
11712_chem_comp_bond.pdbx_ordinal
11713SER_LFZW N CA SING N N 1
11714SER_LFZW CA C SING N N 2
11715SER_LFZW CA CB SING N N 3
11716SER_LFZW CA HA SING N N 4
11717SER_LFZW C O DOUB N N 5
11718SER_LFZW C OXT SING N N 6
11719SER_LFZW CB OG SING N N 7
11720SER_LFZW CB HB2 SING N N 8
11721SER_LFZW CB HB3 SING N N 9
11722SER_LFZW OG HG SING N N 10
11723SER_LFZW H1 N SING N N 11
11724SER_LFZW H2 N SING N N 12
11725SER_LFZW H3 N SING N N 13
11726#
11727loop_
11728_pdbx_chem_comp_descriptor.comp_id
11729_pdbx_chem_comp_descriptor.type
11730_pdbx_chem_comp_descriptor.program
11731_pdbx_chem_comp_descriptor.program_version
11732_pdbx_chem_comp_descriptor.descriptor
11733SER_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])CO
11734SER_LFZW InChI InChI 1.01 InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
11735SER_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CO)C([O-])=O
11736SER_LFZW SMILES CACTVS 3.341 [NH3+][CH](CO)C([O-])=O
11737SER_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH3+])O
11738SER_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH3+])O
11739#
11740loop_
11741_pdbx_chem_comp_identifier.comp_id
11742_pdbx_chem_comp_identifier.type
11743_pdbx_chem_comp_identifier.program
11744_pdbx_chem_comp_identifier.program_version
11745_pdbx_chem_comp_identifier.identifier
11746SER_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-hydroxypropanoate
11747SER_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-hydroxy-propanoate
11748#
11749
11750
11751data_MLZ
11752#
11753_chem_comp.id MLZ
11754_chem_comp.name N-METHYL-LYSINE
11755_chem_comp.type "L-PEPTIDE LINKING"
11756_chem_comp.pdbx_type ATOMP
11757_chem_comp.formula "C7 H16 N2 O2"
11758_chem_comp.mon_nstd_parent_comp_id LYS
11759_chem_comp.pdbx_synonyms ?
11760_chem_comp.pdbx_formal_charge 0
11761_chem_comp.pdbx_initial_date 1999-07-08
11762_chem_comp.pdbx_modified_date 2011-06-04
11763_chem_comp.pdbx_ambiguous_flag N
11764_chem_comp.pdbx_release_status REL
11765_chem_comp.pdbx_replaced_by ?
11766_chem_comp.pdbx_replaces ?
11767_chem_comp.formula_weight 160.214
11768_chem_comp.one_letter_code K
11769_chem_comp.three_letter_code MLZ
11770_chem_comp.pdbx_model_coordinates_details ?
11771_chem_comp.pdbx_model_coordinates_missing_flag Y
11772_chem_comp.pdbx_ideal_coordinates_details ?
11773_chem_comp.pdbx_ideal_coordinates_missing_flag N
11774_chem_comp.pdbx_model_coordinates_db_code 1XER
11775_chem_comp.pdbx_subcomponent_list ?
11776_chem_comp.pdbx_processing_site RCSB
11777#
11778loop_
11779_chem_comp_atom.comp_id
11780_chem_comp_atom.atom_id
11781_chem_comp_atom.alt_atom_id
11782_chem_comp_atom.type_symbol
11783_chem_comp_atom.charge
11784_chem_comp_atom.pdbx_align
11785_chem_comp_atom.pdbx_aromatic_flag
11786_chem_comp_atom.pdbx_leaving_atom_flag
11787_chem_comp_atom.pdbx_stereo_config
11788_chem_comp_atom.model_Cartn_x
11789_chem_comp_atom.model_Cartn_y
11790_chem_comp_atom.model_Cartn_z
11791_chem_comp_atom.pdbx_model_Cartn_x_ideal
11792_chem_comp_atom.pdbx_model_Cartn_y_ideal
11793_chem_comp_atom.pdbx_model_Cartn_z_ideal
11794_chem_comp_atom.pdbx_component_atom_id
11795_chem_comp_atom.pdbx_component_comp_id
11796_chem_comp_atom.pdbx_ordinal
11797MLZ N N N 0 1 N N N 21.135 7.501 5.557 0.306 -2.126 -2.601 N MLZ 1
11798MLZ CA CA C 0 1 N N S 20.063 8.383 5.107 0.164 -0.696 -2.695 CA MLZ 2
11799MLZ CB CB C 0 1 N N N 19.940 8.313 3.578 1.172 0.050 -1.819 CB MLZ 3
11800MLZ CG CG C 0 1 N N N 20.779 9.328 2.812 1.029 -0.210 -0.314 CG MLZ 4
11801MLZ CD CD C 0 1 N N N 22.231 9.360 3.277 2.018 0.595 0.536 CD MLZ 5
11802MLZ CE CE C 0 1 N N N 23.069 10.325 2.425 1.909 0.286 2.031 CE MLZ 6
11803MLZ NZ NZ N 0 1 N N N 24.346 10.709 3.091 2.885 1.034 2.814 NZ MLZ 7
11804MLZ CM CM C 0 1 N N N ? ? ? 2.795 0.688 4.225 CM MLZ 8
11805MLZ C C C 0 1 N N N 18.696 8.162 5.743 0.373 -0.338 -4.153 C MLZ 9
11806MLZ O O O 0 1 N N N 17.917 9.106 5.896 1.159 -0.891 -4.911 O MLZ 10
11807MLZ OXT OXT O 0 1 N Y N 18.410 6.921 6.117 -0.389 0.723 -4.529 OXT MLZ 11
11808MLZ H 1HN H 0 1 N N N 21.216 7.547 6.572 -0.419 -2.715 -2.974 H MLZ 12
11809MLZ H2 2HN H 0 1 N Y N 22.019 7.703 5.091 1.013 -2.509 -1.994 H2 MLZ 13
11810MLZ HA HA H 0 1 N N N 20.372 9.397 5.451 -0.871 -0.473 -2.418 HA MLZ 14
11811MLZ HB2 1HB H 0 1 N N N 20.167 7.281 3.221 2.192 -0.230 -2.117 HB2 MLZ 15
11812MLZ HB3 2HB H 0 1 N N N 18.869 8.393 3.275 1.090 1.129 -2.004 HB3 MLZ 16
11813MLZ HG2 1HG H 0 1 N N N 20.714 9.152 1.712 1.197 -1.280 -0.139 HG2 MLZ 17
11814MLZ HG3 2HG H 0 1 N N N 20.320 10.343 2.859 0.000 0.000 0.000 HG3 MLZ 18
11815MLZ HD2 1HD H 0 1 N N N 22.307 9.601 4.362 1.866 1.669 0.377 HD2 MLZ 19
11816MLZ HD3 2HD H 0 1 N N N 22.677 8.338 3.296 3.041 0.368 0.210 HD3 MLZ 20
11817MLZ HE2 1HE H 0 1 N N N 23.256 9.905 1.409 0.902 0.522 2.390 HE2 MLZ 21
11818MLZ HE3 2HE H 0 1 N N N 22.477 11.226 2.139 2.071 -0.786 2.190 HE3 MLZ 22
11819MLZ HZ HZ H 0 1 N N N 25.127 11.257 3.450 2.710 2.032 2.701 HZ MLZ 23
11820MLZ HCM1 1HCM H 0 0 N N N 0.955 0.287 0.498 2.237 1.456 4.766 HCM1 MLZ 24
11821MLZ HCM2 2HCM H 0 0 N N N -1.085 -0.122 -0.224 3.796 0.608 4.659 HCM2 MLZ 25
11822MLZ HCM3 3HCM H 0 0 N N N -0.853 -0.599 -0.392 2.283 -0.271 4.347 HCM3 MLZ 26
11823MLZ HXT HXT H 0 1 N Y N 17.557 6.783 6.513 -0.266 1.020 -5.456 HXT MLZ 27
11824#
11825loop_
11826_chem_comp_bond.comp_id
11827_chem_comp_bond.atom_id_1
11828_chem_comp_bond.atom_id_2
11829_chem_comp_bond.value_order
11830_chem_comp_bond.pdbx_aromatic_flag
11831_chem_comp_bond.pdbx_stereo_config
11832_chem_comp_bond.pdbx_ordinal
11833MLZ N CA SING N N 1
11834MLZ N H SING N N 2
11835MLZ N H2 SING N N 3
11836MLZ CA CB SING N N 4
11837MLZ CA C SING N N 5
11838MLZ CA HA SING N N 6
11839MLZ CB CG SING N N 7
11840MLZ CB HB2 SING N N 8
11841MLZ CB HB3 SING N N 9
11842MLZ CG CD SING N N 10
11843MLZ CG HG2 SING N N 11
11844MLZ CG HG3 SING N N 12
11845MLZ CD CE SING N N 13
11846MLZ CD HD2 SING N N 14
11847MLZ CD HD3 SING N N 15
11848MLZ CE NZ SING N N 16
11849MLZ CE HE2 SING N N 17
11850MLZ CE HE3 SING N N 18
11851MLZ NZ CM SING N N 19
11852MLZ NZ HZ SING N N 20
11853MLZ CM HCM1 SING N N 21
11854MLZ CM HCM2 SING N N 22
11855MLZ CM HCM3 SING N N 23
11856MLZ C O DOUB N N 24
11857MLZ C OXT SING N N 25
11858MLZ OXT HXT SING N N 26
11859#
11860loop_
11861_pdbx_chem_comp_descriptor.comp_id
11862_pdbx_chem_comp_descriptor.type
11863_pdbx_chem_comp_descriptor.program
11864_pdbx_chem_comp_descriptor.program_version
11865_pdbx_chem_comp_descriptor.descriptor
11866MLZ SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNC"
11867MLZ SMILES_CANONICAL CACTVS 3.341 "CNCCCC[C@H](N)C(O)=O"
11868MLZ SMILES CACTVS 3.341 "CNCCCC[CH](N)C(O)=O"
11869MLZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCCCC[C@@H](C(=O)O)N"
11870MLZ SMILES "OpenEye OEToolkits" 1.5.0 "CNCCCCC(C(=O)O)N"
11871MLZ InChI InChI 1.03 "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1"
11872MLZ InChIKey InChI 1.03 PQNASZJZHFPQLE-LURJTMIESA-N
11873#
11874loop_
11875_pdbx_chem_comp_identifier.comp_id
11876_pdbx_chem_comp_identifier.type
11877_pdbx_chem_comp_identifier.program
11878_pdbx_chem_comp_identifier.program_version
11879_pdbx_chem_comp_identifier.identifier
11880MLZ "SYSTEMATIC NAME" ACDLabs 10.04 N~6~-methyl-L-lysine
11881MLZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-methylamino-hexanoic acid"
11882#
11883loop_
11884_pdbx_chem_comp_audit.comp_id
11885_pdbx_chem_comp_audit.action_type
11886_pdbx_chem_comp_audit.date
11887_pdbx_chem_comp_audit.processing_site
11888MLZ "Create component" 1999-07-08 RCSB
11889MLZ "Modify descriptor" 2011-06-04 RCSB
11890#
11891
11892
11893data_TYR_LFZW
11894#
11895_chem_comp.id TYR_LFZW
11896_chem_comp.name "L-TYROSINE FREE ZWITTERION"
11897_chem_comp.type "L-PEPTIDE LINKING"
11898_chem_comp.pdbx_type ATOMP
11899_chem_comp.formula "C9 H11 N O3"
11900_chem_comp.mon_nstd_parent_comp_id TYR
11901_chem_comp.pdbx_synonyms ?
11902_chem_comp.pdbx_formal_charge 0
11903_chem_comp.pdbx_initial_date 2006-12-20
11904_chem_comp.pdbx_modified_date 2008-04-15
11905_chem_comp.pdbx_ambiguous_flag N
11906_chem_comp.pdbx_release_status REL
11907_chem_comp.pdbx_replaced_by ?
11908_chem_comp.pdbx_replaces ?
11909_chem_comp.formula_weight 181.189
11910_chem_comp.one_letter_code Y
11911_chem_comp.three_letter_code TYR
11912_chem_comp.pdbx_model_coordinates_details ?
11913_chem_comp.pdbx_model_coordinates_missing_flag N
11914_chem_comp.pdbx_ideal_coordinates_details Corina
11915_chem_comp.pdbx_ideal_coordinates_missing_flag N
11916_chem_comp.pdbx_model_coordinates_db_code ?
11917_chem_comp.pdbx_processing_site ?
11918#
11919loop_
11920_chem_comp_atom.comp_id
11921_chem_comp_atom.atom_id
11922_chem_comp_atom.alt_atom_id
11923_chem_comp_atom.type_symbol
11924_chem_comp_atom.charge
11925_chem_comp_atom.pdbx_align
11926_chem_comp_atom.pdbx_aromatic_flag
11927_chem_comp_atom.pdbx_leaving_atom_flag
11928_chem_comp_atom.pdbx_stereo_config
11929_chem_comp_atom.model_Cartn_x
11930_chem_comp_atom.model_Cartn_y
11931_chem_comp_atom.model_Cartn_z
11932_chem_comp_atom.pdbx_model_Cartn_x_ideal
11933_chem_comp_atom.pdbx_model_Cartn_y_ideal
11934_chem_comp_atom.pdbx_model_Cartn_z_ideal
11935_chem_comp_atom.pdbx_ordinal
11936TYR_LFZW N N N 1 1 N N N 5.005 5.256 15.563 1.543 1.483 0.639 1
11937TYR_LFZW CA CA C 0 1 N N S 5.326 6.328 16.507 1.752 0.048 0.401 2
11938TYR_LFZW C C C 0 1 N N N 4.742 7.680 16.116 3.210 -0.207 0.119 3
11939TYR_LFZW O O O 0 1 N N N 4.185 8.411 16.947 4.002 0.720 0.117 4
11940TYR_LFZW CB CB C 0 1 N N N 6.836 6.389 16.756 0.915 -0.397 -0.799 5
11941TYR_LFZW CG CG C 0 1 Y N N 7.377 5.438 17.795 -0.549 -0.257 -0.471 6
11942TYR_LFZW CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 -1.208 0.928 -0.744 7
11943TYR_LFZW CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 -1.233 -1.315 0.099 8
11944TYR_LFZW CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 -2.550 1.059 -0.444 9
11945TYR_LFZW CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 -2.576 -1.189 0.400 10
11946TYR_LFZW CZ CZ C 0 1 Y N N 8.439 3.756 19.805 -3.237 0.001 0.133 11
11947TYR_LFZW OH OH O 0 1 N N N 8.954 2.936 20.781 -4.557 0.127 0.429 12
11948TYR_LFZW OXT OXT O -1 1 N Y N 4.840 8.051 14.829 3.598 -1.340 -0.106 13
11949TYR_LFZW HA HA H 0 1 N N N 4.833 6.077 17.458 1.449 -0.515 1.284 14
11950TYR_LFZW HB2 1HB H 0 1 N N N 7.334 6.152 15.804 1.155 0.226 -1.661 15
11951TYR_LFZW HB3 2HB H 0 1 N N N 7.035 7.399 17.143 1.137 -1.439 -1.031 16
11952TYR_LFZW HD1 HD1 H 0 1 N N N 5.981 6.002 19.304 -0.672 1.752 -1.193 17
11953TYR_LFZW HD2 HD2 H 0 1 N N N 8.950 4.627 16.586 -0.718 -2.241 0.307 18
11954TYR_LFZW HE1 HE1 H 0 1 N N N 6.817 4.486 21.021 -3.063 1.985 -0.657 19
11955TYR_LFZW HE2 HE2 H 0 1 N N N 9.912 3.229 18.345 -3.110 -2.016 0.845 20
11956TYR_LFZW HH HH H 0 1 N N N 9.073 2.061 20.430 -5.149 -0.138 -0.288 21
11957TYR_LFZW H1 H1 H 0 1 N N N 4.932 5.635 14.640 1.823 2.003 -0.178 22
11958TYR_LFZW H2 H2 H 0 1 N N N 5.729 4.566 15.584 0.566 1.653 0.828 23
11959TYR_LFZW H3 H3 H 0 1 N N N 4.135 4.835 15.820 2.095 1.776 1.431 24
11960#
11961loop_
11962_chem_comp_bond.comp_id
11963_chem_comp_bond.atom_id_1
11964_chem_comp_bond.atom_id_2
11965_chem_comp_bond.value_order
11966_chem_comp_bond.pdbx_aromatic_flag
11967_chem_comp_bond.pdbx_stereo_config
11968_chem_comp_bond.pdbx_ordinal
11969TYR_LFZW N CA SING N N 1
11970TYR_LFZW CA C SING N N 2
11971TYR_LFZW CA CB SING N N 3
11972TYR_LFZW CA HA SING N N 4
11973TYR_LFZW C O DOUB N N 5
11974TYR_LFZW C OXT SING N N 6
11975TYR_LFZW CB CG SING N N 7
11976TYR_LFZW CB HB2 SING N N 8
11977TYR_LFZW CB HB3 SING N N 9
11978TYR_LFZW CG CD1 DOUB Y N 10
11979TYR_LFZW CG CD2 SING Y N 11
11980TYR_LFZW CD1 CE1 SING Y N 12
11981TYR_LFZW CD1 HD1 SING N N 13
11982TYR_LFZW CD2 CE2 DOUB Y N 14
11983TYR_LFZW CD2 HD2 SING N N 15
11984TYR_LFZW CE1 CZ DOUB Y N 16
11985TYR_LFZW CE1 HE1 SING N N 17
11986TYR_LFZW CE2 CZ SING Y N 18
11987TYR_LFZW CE2 HE2 SING N N 19
11988TYR_LFZW CZ OH SING N N 20
11989TYR_LFZW OH HH SING N N 21
11990TYR_LFZW H1 N SING N N 22
11991TYR_LFZW H2 N SING N N 23
11992TYR_LFZW H3 N SING N N 24
11993#
11994loop_
11995_pdbx_chem_comp_descriptor.comp_id
11996_pdbx_chem_comp_descriptor.type
11997_pdbx_chem_comp_descriptor.program
11998_pdbx_chem_comp_descriptor.program_version
11999_pdbx_chem_comp_descriptor.descriptor
12000TYR_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C(Cc1ccc(O)cc1)[NH3+]
12001TYR_LFZW InChI InChI 1.01 InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
12002TYR_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O
12003TYR_LFZW SMILES CACTVS 3.341 [NH3+][CH](Cc1ccc(O)cc1)C([O-])=O
12004TYR_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O
12005TYR_LFZW SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(C(=O)[O-])[NH3+])O
12006#
12007loop_
12008_pdbx_chem_comp_identifier.comp_id
12009_pdbx_chem_comp_identifier.type
12010_pdbx_chem_comp_identifier.program
12011_pdbx_chem_comp_identifier.program_version
12012_pdbx_chem_comp_identifier.identifier
12013TYR_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate
12014TYR_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
12015#
12016
12017
12018data_ASN_LEO2
12019#
12020_chem_comp.id ASN_LEO2
12021_chem_comp.name "L-ASPARAGINE C-TERMINAL DEPROTONATED FRAGMENT"
12022_chem_comp.type "L-PEPTIDE LINKING"
12023_chem_comp.pdbx_type ATOMP
12024_chem_comp.formula "C4 H6 N2 O3"
12025_chem_comp.mon_nstd_parent_comp_id ASN
12026_chem_comp.pdbx_synonyms ?
12027_chem_comp.pdbx_formal_charge -2
12028_chem_comp.pdbx_initial_date 2006-12-20
12029_chem_comp.pdbx_modified_date 2008-04-15
12030_chem_comp.pdbx_ambiguous_flag N
12031_chem_comp.pdbx_release_status REL
12032_chem_comp.pdbx_replaced_by ?
12033_chem_comp.pdbx_replaces ?
12034_chem_comp.formula_weight 130.102
12035_chem_comp.one_letter_code N
12036_chem_comp.three_letter_code ASN
12037_chem_comp.pdbx_model_coordinates_details ?
12038_chem_comp.pdbx_model_coordinates_missing_flag N
12039_chem_comp.pdbx_ideal_coordinates_details Corina
12040_chem_comp.pdbx_ideal_coordinates_missing_flag N
12041_chem_comp.pdbx_model_coordinates_db_code ?
12042_chem_comp.pdbx_processing_site ?
12043#
12044loop_
12045_chem_comp_atom.comp_id
12046_chem_comp_atom.atom_id
12047_chem_comp_atom.alt_atom_id
12048_chem_comp_atom.type_symbol
12049_chem_comp_atom.charge
12050_chem_comp_atom.pdbx_align
12051_chem_comp_atom.pdbx_aromatic_flag
12052_chem_comp_atom.pdbx_leaving_atom_flag
12053_chem_comp_atom.pdbx_stereo_config
12054_chem_comp_atom.model_Cartn_x
12055_chem_comp_atom.model_Cartn_y
12056_chem_comp_atom.model_Cartn_z
12057_chem_comp_atom.pdbx_model_Cartn_x_ideal
12058_chem_comp_atom.pdbx_model_Cartn_y_ideal
12059_chem_comp_atom.pdbx_model_Cartn_z_ideal
12060_chem_comp_atom.pdbx_ordinal
12061ASN_LEO2 N N N -1 1 N N N 15.295 16.641 19.776 0.372 1.665 -0.165 1
12062ASN_LEO2 CA CA C 0 1 N N S 15.702 17.913 20.397 0.487 0.292 0.345 2
12063ASN_LEO2 C C C 0 1 N N N 14.630 18.500 21.234 1.877 -0.227 0.081 3
12064ASN_LEO2 O O O 0 1 N N N 14.949 19.152 22.234 2.242 -1.276 0.583 4
12065ASN_LEO2 CB CB C 0 1 N N N 16.088 18.882 19.297 -0.534 -0.602 -0.361 5
12066ASN_LEO2 CG CG C 0 1 N N N 17.262 18.512 18.462 -1.927 -0.157 0.003 6
12067ASN_LEO2 OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 -2.088 0.782 0.753 7
12068ASN_LEO2 ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 -2.995 -0.804 -0.505 8
12069ASN_LEO2 OXT OXT O -1 1 N Y N 13.386 18.353 20.865 2.637 0.403 -0.636 9
12070ASN_LEO2 H H H 0 1 N N N 15.203 16.766 18.788 0.545 1.697 -1.158 10
12071ASN_LEO2 HA HA H 0 1 N N N 16.555 17.716 21.063 0.295 0.286 1.418 11
12072ASN_LEO2 HB2 1HB H 0 1 N N N 15.224 18.966 18.622 -0.398 -0.526 -1.440 12
12073ASN_LEO2 HB3 2HB H 0 1 N N N 16.375 19.811 19.812 -0.389 -1.636 -0.048 13
12074ASN_LEO2 HD21 1HD2 H 0 0 N N N 16.497 19.787 17.201 -2.867 -1.555 -1.105 14
12075ASN_LEO2 HD22 2HD2 H 0 0 N N N 17.988 19.060 16.585 -3.892 -0.518 -0.271 15
12076#
12077loop_
12078_chem_comp_bond.comp_id
12079_chem_comp_bond.atom_id_1
12080_chem_comp_bond.atom_id_2
12081_chem_comp_bond.value_order
12082_chem_comp_bond.pdbx_aromatic_flag
12083_chem_comp_bond.pdbx_stereo_config
12084_chem_comp_bond.pdbx_ordinal
12085ASN_LEO2 N CA SING N N 1
12086ASN_LEO2 N H SING N N 2
12087ASN_LEO2 CA C SING N N 3
12088ASN_LEO2 CA CB SING N N 4
12089ASN_LEO2 CA HA SING N N 5
12090ASN_LEO2 C O DOUB N N 6
12091ASN_LEO2 C OXT SING N N 7
12092ASN_LEO2 CB CG SING N N 8
12093ASN_LEO2 CB HB2 SING N N 9
12094ASN_LEO2 CB HB3 SING N N 10
12095ASN_LEO2 CG OD1 DOUB N N 11
12096ASN_LEO2 CG ND2 SING N N 12
12097ASN_LEO2 ND2 HD21 SING N N 13
12098ASN_LEO2 ND2 HD22 SING N N 14
12099#
12100loop_
12101_pdbx_chem_comp_descriptor.comp_id
12102_pdbx_chem_comp_descriptor.type
12103_pdbx_chem_comp_descriptor.program
12104_pdbx_chem_comp_descriptor.program_version
12105_pdbx_chem_comp_descriptor.descriptor
12106ASN_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CC(=O)N
12107ASN_LEO2 InChI InChI 1.01 InChI=1/C4H7N2O3/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H2,6,7)(H,8,9)/q-1/p-1/t2-/m0/s1
12108ASN_LEO2 SMILES_CANONICAL CACTVS 3.341 NC(=O)C[C@H]([NH-])C([O-])=O
12109ASN_LEO2 SMILES CACTVS 3.341 NC(=O)C[CH]([NH-])C([O-])=O
12110ASN_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH-])C(=O)N
12111ASN_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH-])C(=O)N
12112#
12113loop_
12114_pdbx_chem_comp_identifier.comp_id
12115_pdbx_chem_comp_identifier.type
12116_pdbx_chem_comp_identifier.program
12117_pdbx_chem_comp_identifier.program_version
12118_pdbx_chem_comp_identifier.identifier
12119ASN_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-4-amino-2-azanidyl-4-oxobutanoate
12120ASN_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-4-amino-2-azanidyl-4-oxo-butanoate
12121#
12122
12123
12124data_ATP
12125#
12126_chem_comp.id ATP
12127_chem_comp.name "ADENOSINE-5'-TRIPHOSPHATE"
12128_chem_comp.type NON-POLYMER
12129_chem_comp.pdbx_type HETAIN
12130_chem_comp.formula "C10 H16 N5 O13 P3"
12131_chem_comp.mon_nstd_parent_comp_id ?
12132_chem_comp.pdbx_synonyms ?
12133_chem_comp.pdbx_formal_charge 0
12134_chem_comp.pdbx_initial_date 1999-07-08
12135_chem_comp.pdbx_modified_date 2011-06-04
12136_chem_comp.pdbx_ambiguous_flag N
12137_chem_comp.pdbx_release_status REL
12138_chem_comp.pdbx_replaced_by ?
12139_chem_comp.pdbx_replaces ?
12140_chem_comp.formula_weight 507.181
12141_chem_comp.one_letter_code ?
12142_chem_comp.three_letter_code ATP
12143_chem_comp.pdbx_model_coordinates_details ?
12144_chem_comp.pdbx_model_coordinates_missing_flag N
12145_chem_comp.pdbx_ideal_coordinates_details ?
12146_chem_comp.pdbx_ideal_coordinates_missing_flag N
12147_chem_comp.pdbx_model_coordinates_db_code 1B0U
12148_chem_comp.pdbx_subcomponent_list ?
12149_chem_comp.pdbx_processing_site EBI
12150#
12151loop_
12152_chem_comp_atom.comp_id
12153_chem_comp_atom.atom_id
12154_chem_comp_atom.alt_atom_id
12155_chem_comp_atom.type_symbol
12156_chem_comp_atom.charge
12157_chem_comp_atom.pdbx_align
12158_chem_comp_atom.pdbx_aromatic_flag
12159_chem_comp_atom.pdbx_leaving_atom_flag
12160_chem_comp_atom.pdbx_stereo_config
12161_chem_comp_atom.model_Cartn_x
12162_chem_comp_atom.model_Cartn_y
12163_chem_comp_atom.model_Cartn_z
12164_chem_comp_atom.pdbx_model_Cartn_x_ideal
12165_chem_comp_atom.pdbx_model_Cartn_y_ideal
12166_chem_comp_atom.pdbx_model_Cartn_z_ideal
12167_chem_comp_atom.pdbx_component_atom_id
12168_chem_comp_atom.pdbx_component_comp_id
12169_chem_comp_atom.pdbx_ordinal
12170ATP PG PG P 0 1 N N N 46.107 45.182 56.950 1.200 -0.226 -6.850 PG ATP 1
12171ATP O1G O1G O 0 1 N N N 45.779 46.330 56.052 1.740 1.140 -6.672 O1G ATP 2
12172ATP O2G O2G O 0 1 N N N 47.382 44.497 56.626 2.123 -1.036 -7.891 O2G ATP 3
12173ATP O3G O3G O 0 1 N N N 45.972 45.530 58.375 -0.302 -0.139 -7.421 O3G ATP 4
12174ATP PB PB P 0 1 N N R 43.911 43.740 55.655 0.255 -0.130 -4.446 PB ATP 5
12175ATP O1B O1B O 0 1 N N N 42.975 42.722 55.986 0.810 1.234 -4.304 O1B ATP 6
12176ATP O2B O2B O 0 1 N N N 43.603 44.767 54.678 -1.231 -0.044 -5.057 O2B ATP 7
12177ATP O3B O3B O 0 1 N N N 45.041 44.015 56.738 1.192 -0.990 -5.433 O3B ATP 8
12178ATP PA PA P 0 1 N N R 45.228 42.669 53.257 -0.745 0.068 -2.071 PA ATP 9
12179ATP O1A O1A O 0 1 N N N 46.380 43.396 52.788 -2.097 0.143 -2.669 O1A ATP 10
12180ATP O2A O2A O 0 1 N N N 44.183 42.190 52.351 -0.125 1.549 -1.957 O2A ATP 11
12181ATP O3A O3A O 0 1 N N N 44.917 42.716 54.789 0.203 -0.840 -3.002 O3A ATP 12
12182ATP "O5'" O5* O 0 1 N N N 46.172 41.568 53.302 -0.844 -0.587 -0.604 "O5'" ATP 13
12183ATP "C5'" C5* C 0 1 N N N 46.609 40.422 53.542 -1.694 0.260 0.170 "C5'" ATP 14
12184ATP "C4'" C4* C 0 1 N N R 46.520 38.989 53.364 -1.831 -0.309 1.584 "C4'" ATP 15
12185ATP "O4'" O4* O 0 1 N N N 46.785 38.908 51.948 -0.542 -0.355 2.234 "O4'" ATP 16
12186ATP "C3'" C3* C 0 1 N N S 47.808 38.874 54.112 -2.683 0.630 2.465 "C3'" ATP 17
12187ATP "O3'" O3* O 0 1 N N N 47.713 38.357 55.423 -4.033 0.165 2.534 "O3'" ATP 18
12188ATP "C2'" C2* C 0 1 N N R 48.719 38.116 53.139 -2.011 0.555 3.856 "C2'" ATP 19
12189ATP "O2'" O2* O 0 1 N N N 48.632 36.737 53.425 -2.926 0.043 4.827 "O2'" ATP 20
12190ATP "C1'" C1* C 0 1 N N R 48.133 38.409 51.721 -0.830 -0.418 3.647 "C1'" ATP 21
12191ATP N9 N9 N 0 1 Y N N 48.846 39.464 50.986 0.332 0.015 4.425 N9 ATP 22
12192ATP C8 C8 C 0 1 Y N N 48.616 40.842 50.945 1.302 0.879 4.012 C8 ATP 23
12193ATP N7 N7 N 0 1 Y N N 49.425 41.489 50.165 2.184 1.042 4.955 N7 ATP 24
12194ATP C5 C5 C 0 1 Y N N 50.232 40.470 49.664 1.833 0.300 6.033 C5 ATP 25
12195ATP C6 C6 C 0 1 Y N N 51.308 40.466 48.731 2.391 0.077 7.303 C6 ATP 26
12196ATP N6 N6 N 0 1 N N N 51.721 41.568 48.129 3.564 0.706 7.681 N6 ATP 27
12197ATP N1 N1 N 0 1 Y N N 51.912 39.274 48.447 1.763 -0.747 8.135 N1 ATP 28
12198ATP C2 C2 C 0 1 Y N N 51.493 38.151 49.029 0.644 -1.352 7.783 C2 ATP 29
12199ATP N3 N3 N 0 1 Y N N 50.491 38.016 49.900 0.088 -1.178 6.602 N3 ATP 30
12200ATP C4 C4 C 0 1 Y N N 49.892 39.253 50.171 0.644 -0.371 5.704 C4 ATP 31
12201ATP HOG2 2HOG H 0 0 N N N 47.590 43.767 57.197 2.100 -0.546 -8.725 HOG2 ATP 32
12202ATP HOG3 3HOG H 0 0 N N N 46.180 44.800 58.946 -0.616 -1.048 -7.522 HOG3 ATP 33
12203ATP HOB2 2HOB H 0 0 N N N 44.228 45.447 54.456 -1.554 -0.952 -5.132 HOB2 ATP 34
12204ATP HOA2 2HOA H 0 0 N N N 43.423 41.710 52.660 0.752 1.455 -1.563 HOA2 ATP 35
12205ATP "H5'1" 1H5* H 0 0 N N N 47.666 40.570 53.221 -2.678 0.312 -0.296 "H5'1" ATP 36
12206ATP "H5'2" 2H5* H 0 0 N N N 46.587 40.459 54.656 -1.263 1.259 0.221 "H5'2" ATP 37
12207ATP "H4'" H4* H 0 1 N N N 45.665 38.327 53.639 -2.275 -1.304 1.550 "H4'" ATP 38
12208ATP "H3'" H3* H 0 1 N N N 48.234 39.870 54.375 -2.651 1.649 2.078 "H3'" ATP 39
12209ATP "HO3'" *HO3 H 0 0 N N N 48.532 38.283 55.898 -4.515 0.788 3.094 "HO3'" ATP 40
12210ATP "H2'" H2* H 0 1 N N N 49.788 38.422 53.212 -1.646 1.537 4.157 "H2'" ATP 41
12211ATP "HO2'" *HO2 H 0 0 N N N 49.196 36.267 52.822 -3.667 0.662 4.867 "HO2'" ATP 42
12212ATP "H1'" H1* H 0 1 N N N 48.203 37.474 51.117 -1.119 -1.430 3.931 "H1'" ATP 43
12213ATP H8 H8 H 0 1 N N N 47.836 41.390 51.499 1.334 1.357 3.044 H8 ATP 44
12214ATP HN61 1HN6 H 0 0 N N N 52.491 41.565 47.460 3.938 0.548 8.562 HN61 ATP 45
12215ATP HN62 2HN6 H 0 0 N N N 51.940 42.252 48.852 4.015 1.303 7.064 HN62 ATP 46
12216ATP H2 H2 H 0 1 N N N 52.036 37.229 48.759 0.166 -2.014 8.490 H2 ATP 47
12217#
12218loop_
12219_chem_comp_bond.comp_id
12220_chem_comp_bond.atom_id_1
12221_chem_comp_bond.atom_id_2
12222_chem_comp_bond.value_order
12223_chem_comp_bond.pdbx_aromatic_flag
12224_chem_comp_bond.pdbx_stereo_config
12225_chem_comp_bond.pdbx_ordinal
12226ATP PG O1G DOUB N N 1
12227ATP PG O2G SING N N 2
12228ATP PG O3G SING N N 3
12229ATP PG O3B SING N N 4
12230ATP O2G HOG2 SING N N 5
12231ATP O3G HOG3 SING N N 6
12232ATP PB O1B DOUB N N 7
12233ATP PB O2B SING N N 8
12234ATP PB O3B SING N N 9
12235ATP PB O3A SING N N 10
12236ATP O2B HOB2 SING N N 11
12237ATP PA O1A DOUB N N 12
12238ATP PA O2A SING N N 13
12239ATP PA O3A SING N N 14
12240ATP PA "O5'" SING N N 15
12241ATP O2A HOA2 SING N N 16
12242ATP "O5'" "C5'" SING N N 17
12243ATP "C5'" "C4'" SING N N 18
12244ATP "C5'" "H5'1" SING N N 19
12245ATP "C5'" "H5'2" SING N N 20
12246ATP "C4'" "O4'" SING N N 21
12247ATP "C4'" "C3'" SING N N 22
12248ATP "C4'" "H4'" SING N N 23
12249ATP "O4'" "C1'" SING N N 24
12250ATP "C3'" "O3'" SING N N 25
12251ATP "C3'" "C2'" SING N N 26
12252ATP "C3'" "H3'" SING N N 27
12253ATP "O3'" "HO3'" SING N N 28
12254ATP "C2'" "O2'" SING N N 29
12255ATP "C2'" "C1'" SING N N 30
12256ATP "C2'" "H2'" SING N N 31
12257ATP "O2'" "HO2'" SING N N 32
12258ATP "C1'" N9 SING N N 33
12259ATP "C1'" "H1'" SING N N 34
12260ATP N9 C8 SING Y N 35
12261ATP N9 C4 SING Y N 36
12262ATP C8 N7 DOUB Y N 37
12263ATP C8 H8 SING N N 38
12264ATP N7 C5 SING Y N 39
12265ATP C5 C6 SING Y N 40
12266ATP C5 C4 DOUB Y N 41
12267ATP C6 N6 SING N N 42
12268ATP C6 N1 DOUB Y N 43
12269ATP N6 HN61 SING N N 44
12270ATP N6 HN62 SING N N 45
12271ATP N1 C2 SING Y N 46
12272ATP C2 N3 DOUB Y N 47
12273ATP C2 H2 SING N N 48
12274ATP N3 C4 SING Y N 49
12275#
12276loop_
12277_pdbx_chem_comp_descriptor.comp_id
12278_pdbx_chem_comp_descriptor.type
12279_pdbx_chem_comp_descriptor.program
12280_pdbx_chem_comp_descriptor.program_version
12281_pdbx_chem_comp_descriptor.descriptor
12282ATP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O"
12283ATP SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"
12284ATP SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O"
12285ATP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N"
12286ATP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N"
12287ATP InChI InChI 1.03 "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"
12288ATP InChIKey InChI 1.03 ZKHQWZAMYRWXGA-KQYNXXCUSA-N
12289#
12290loop_
12291_pdbx_chem_comp_identifier.comp_id
12292_pdbx_chem_comp_identifier.type
12293_pdbx_chem_comp_identifier.program
12294_pdbx_chem_comp_identifier.program_version
12295_pdbx_chem_comp_identifier.identifier
12296ATP "SYSTEMATIC NAME" ACDLabs 10.04
12297;adenosine 5'-(tetrahydrogen triphosphate)
12298;
12299ATP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
12300#
12301loop_
12302_pdbx_chem_comp_audit.comp_id
12303_pdbx_chem_comp_audit.action_type
12304_pdbx_chem_comp_audit.date
12305_pdbx_chem_comp_audit.processing_site
12306ATP "Create component" 1999-07-08 EBI
12307ATP "Modify descriptor" 2011-06-04 RCSB
12308#
12309
12310
12311data_CYS_LL
12312#
12313_chem_comp.id CYS_LL
12314_chem_comp.name "L-CYSTEINE - LINKING EMBEDDED FRAGMENT"
12315_chem_comp.type "L-PEPTIDE LINKING"
12316_chem_comp.pdbx_type ATOMP
12317_chem_comp.formula "C3 H5 N O S"
12318_chem_comp.mon_nstd_parent_comp_id CYS
12319_chem_comp.pdbx_synonyms ?
12320_chem_comp.pdbx_formal_charge -2
12321_chem_comp.pdbx_initial_date 2006-12-20
12322_chem_comp.pdbx_modified_date 2008-04-15
12323_chem_comp.pdbx_ambiguous_flag N
12324_chem_comp.pdbx_release_status REL
12325_chem_comp.pdbx_replaced_by ?
12326_chem_comp.pdbx_replaces ?
12327_chem_comp.formula_weight 103.143
12328_chem_comp.one_letter_code C
12329_chem_comp.three_letter_code CYS
12330_chem_comp.pdbx_model_coordinates_details ?
12331_chem_comp.pdbx_model_coordinates_missing_flag N
12332_chem_comp.pdbx_ideal_coordinates_details Corina
12333_chem_comp.pdbx_ideal_coordinates_missing_flag N
12334_chem_comp.pdbx_model_coordinates_db_code ?
12335_chem_comp.pdbx_processing_site ?
12336#
12337loop_
12338_chem_comp_atom.comp_id
12339_chem_comp_atom.atom_id
12340_chem_comp_atom.alt_atom_id
12341_chem_comp_atom.type_symbol
12342_chem_comp_atom.charge
12343_chem_comp_atom.pdbx_align
12344_chem_comp_atom.pdbx_aromatic_flag
12345_chem_comp_atom.pdbx_leaving_atom_flag
12346_chem_comp_atom.pdbx_stereo_config
12347_chem_comp_atom.model_Cartn_x
12348_chem_comp_atom.model_Cartn_y
12349_chem_comp_atom.model_Cartn_z
12350_chem_comp_atom.pdbx_model_Cartn_x_ideal
12351_chem_comp_atom.pdbx_model_Cartn_y_ideal
12352_chem_comp_atom.pdbx_model_Cartn_z_ideal
12353_chem_comp_atom.pdbx_ordinal
12354CYS_LL N N N -1 1 N N N 22.585 13.716 37.715 0.491 1.420 -0.195 1
12355CYS_LL CA CA C 0 1 N N R 22.372 13.468 39.168 0.533 0.022 0.252 2
12356CYS_LL C C C -1 1 N N N 21.806 14.686 39.893 1.834 -0.604 -0.180 3
12357CYS_LL O O O 0 1 N N N 22.614 15.553 40.277 2.883 -0.143 0.203 4
12358CYS_LL CB CB C 0 1 N N N 23.683 13.019 39.828 -0.634 -0.748 -0.368 5
12359CYS_LL SG SG S 0 1 N N N 25.202 13.440 38.921 -2.200 0.005 0.152 6
12360CYS_LL H H H 0 1 N N N 22.633 14.701 37.548 0.561 1.481 -1.200 7
12361CYS_LL HA HA H 0 1 N N N 21.624 12.666 39.252 0.456 -0.014 1.339 8
12362CYS_LL HB2 1HB H 0 1 N N N 23.741 13.505 40.813 -0.557 -0.712 -1.455 9
12363CYS_LL HB3 2HB H 0 1 N N N 23.645 11.920 39.866 -0.602 -1.786 -0.036 10
12364CYS_LL HG HG H 0 1 N N N 24.936 13.540 37.652 -3.122 -0.761 -0.458 11
12365#
12366loop_
12367_chem_comp_bond.comp_id
12368_chem_comp_bond.atom_id_1
12369_chem_comp_bond.atom_id_2
12370_chem_comp_bond.value_order
12371_chem_comp_bond.pdbx_aromatic_flag
12372_chem_comp_bond.pdbx_stereo_config
12373_chem_comp_bond.pdbx_ordinal
12374CYS_LL N CA SING N N 1
12375CYS_LL N H SING N N 2
12376CYS_LL CA C SING N N 3
12377CYS_LL CA CB SING N N 4
12378CYS_LL CA HA SING N N 5
12379CYS_LL C O DOUB N N 6
12380CYS_LL CB SG SING N N 7
12381CYS_LL CB HB2 SING N N 8
12382CYS_LL CB HB3 SING N N 9
12383CYS_LL SG HG SING N N 10
12384#
12385loop_
12386_pdbx_chem_comp_descriptor.comp_id
12387_pdbx_chem_comp_descriptor.type
12388_pdbx_chem_comp_descriptor.program
12389_pdbx_chem_comp_descriptor.program_version
12390_pdbx_chem_comp_descriptor.descriptor
12391CYS_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CS
12392CYS_LL InChI InChI 1.01 InChI=1/C3H5NOS/c4-3(1-5)2-6/h3-4,6H,2H2/q-2/t3-/m1/s1
12393CYS_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CS)[C-]=O
12394CYS_LL SMILES CACTVS 3.341 [NH-][CH](CS)[C-]=O
12395CYS_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH-])S
12396CYS_LL SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH-])S
12397#
12398loop_
12399_pdbx_chem_comp_identifier.comp_id
12400_pdbx_chem_comp_identifier.type
12401_pdbx_chem_comp_identifier.program
12402_pdbx_chem_comp_identifier.program_version
12403_pdbx_chem_comp_identifier.identifier
12404CYS_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1R)-2-oxo-1-(sulfanylmethyl)ethan-2-idyl]azanide
12405CYS_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2R)-1-oxo-3-sulfanyl-propan-2-yl]azanide
12406#
12407
12408
12409data_HG
12410#
12411_chem_comp.id HG
12412_chem_comp.name "MERCURY (II) ION"
12413_chem_comp.type NON-POLYMER
12414_chem_comp.pdbx_type HETAI
12415_chem_comp.formula Hg
12416_chem_comp.mon_nstd_parent_comp_id ?
12417_chem_comp.pdbx_synonyms ?
12418_chem_comp.pdbx_formal_charge 2
12419_chem_comp.pdbx_initial_date 1999-07-08
12420_chem_comp.pdbx_modified_date 2011-06-04
12421_chem_comp.pdbx_ambiguous_flag N
12422_chem_comp.pdbx_release_status REL
12423_chem_comp.pdbx_replaced_by ?
12424_chem_comp.pdbx_replaces ?
12425_chem_comp.formula_weight 200.590
12426_chem_comp.one_letter_code ?
12427_chem_comp.three_letter_code HG
12428_chem_comp.pdbx_model_coordinates_details ?
12429_chem_comp.pdbx_model_coordinates_missing_flag N
12430_chem_comp.pdbx_ideal_coordinates_details ?
12431_chem_comp.pdbx_ideal_coordinates_missing_flag N
12432_chem_comp.pdbx_model_coordinates_db_code ?
12433_chem_comp.pdbx_subcomponent_list ?
12434_chem_comp.pdbx_processing_site EBI
12435#
12436_chem_comp_atom.comp_id HG
12437_chem_comp_atom.atom_id HG
12438_chem_comp_atom.alt_atom_id HG
12439_chem_comp_atom.type_symbol HG
12440_chem_comp_atom.charge 2
12441_chem_comp_atom.pdbx_align 0
12442_chem_comp_atom.pdbx_aromatic_flag N
12443_chem_comp_atom.pdbx_leaving_atom_flag N
12444_chem_comp_atom.pdbx_stereo_config N
12445_chem_comp_atom.model_Cartn_x 0.000
12446_chem_comp_atom.model_Cartn_y 0.000
12447_chem_comp_atom.model_Cartn_z 0.000
12448_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
12449_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
12450_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
12451_chem_comp_atom.pdbx_component_atom_id HG
12452_chem_comp_atom.pdbx_component_comp_id HG
12453_chem_comp_atom.pdbx_ordinal 1
12454#
12455loop_
12456_pdbx_chem_comp_descriptor.comp_id
12457_pdbx_chem_comp_descriptor.type
12458_pdbx_chem_comp_descriptor.program
12459_pdbx_chem_comp_descriptor.program_version
12460_pdbx_chem_comp_descriptor.descriptor
12461HG SMILES ACDLabs 10.04 "[Hg+2]"
12462HG SMILES_CANONICAL CACTVS 3.341 "[Hg++]"
12463HG SMILES CACTVS 3.341 "[Hg++]"
12464HG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Hg+2]"
12465HG SMILES "OpenEye OEToolkits" 1.5.0 "[Hg+2]"
12466HG InChI InChI 1.03 InChI=1S/Hg/q+2
12467HG InChIKey InChI 1.03 BQPIGGFYSBELGY-UHFFFAOYSA-N
12468#
12469loop_
12470_pdbx_chem_comp_identifier.comp_id
12471_pdbx_chem_comp_identifier.type
12472_pdbx_chem_comp_identifier.program
12473_pdbx_chem_comp_identifier.program_version
12474_pdbx_chem_comp_identifier.identifier
12475HG "SYSTEMATIC NAME" ACDLabs 10.04 mercury
12476HG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "mercury(+2) cation"
12477#
12478loop_
12479_pdbx_chem_comp_audit.comp_id
12480_pdbx_chem_comp_audit.action_type
12481_pdbx_chem_comp_audit.date
12482_pdbx_chem_comp_audit.processing_site
12483HG "Create component" 1999-07-08 EBI
12484HG "Modify descriptor" 2011-06-04 RCSB
12485#
12486
12487
12488data_PHE_LEO2
12489#
12490_chem_comp.id PHE_LEO2
12491_chem_comp.name "L-PHENYLALANINE C-TERMINAL DEPROTONATED FRAGMENT"
12492_chem_comp.type "L-PEPTIDE LINKING"
12493_chem_comp.pdbx_type ATOMP
12494_chem_comp.formula "C9 H9 N O2"
12495_chem_comp.mon_nstd_parent_comp_id PHE
12496_chem_comp.pdbx_synonyms ?
12497_chem_comp.pdbx_formal_charge -2
12498_chem_comp.pdbx_initial_date 2006-12-20
12499_chem_comp.pdbx_modified_date 2008-04-15
12500_chem_comp.pdbx_ambiguous_flag N
12501_chem_comp.pdbx_release_status REL
12502_chem_comp.pdbx_replaced_by ?
12503_chem_comp.pdbx_replaces ?
12504_chem_comp.formula_weight 163.173
12505_chem_comp.one_letter_code F
12506_chem_comp.three_letter_code PHE
12507_chem_comp.pdbx_model_coordinates_details ?
12508_chem_comp.pdbx_model_coordinates_missing_flag N
12509_chem_comp.pdbx_ideal_coordinates_details Corina
12510_chem_comp.pdbx_ideal_coordinates_missing_flag N
12511_chem_comp.pdbx_model_coordinates_db_code ?
12512_chem_comp.pdbx_processing_site ?
12513#
12514loop_
12515_chem_comp_atom.comp_id
12516_chem_comp_atom.atom_id
12517_chem_comp_atom.alt_atom_id
12518_chem_comp_atom.type_symbol
12519_chem_comp_atom.charge
12520_chem_comp_atom.pdbx_align
12521_chem_comp_atom.pdbx_aromatic_flag
12522_chem_comp_atom.pdbx_leaving_atom_flag
12523_chem_comp_atom.pdbx_stereo_config
12524_chem_comp_atom.model_Cartn_x
12525_chem_comp_atom.model_Cartn_y
12526_chem_comp_atom.model_Cartn_z
12527_chem_comp_atom.pdbx_model_Cartn_x_ideal
12528_chem_comp_atom.pdbx_model_Cartn_y_ideal
12529_chem_comp_atom.pdbx_model_Cartn_z_ideal
12530_chem_comp_atom.pdbx_ordinal
12531PHE_LEO2 N N N -1 1 N N N 3.260 22.302 6.000 1.137 1.477 0.723 1
12532PHE_LEO2 CA CA C 0 1 N N S 4.252 21.272 5.710 1.330 0.053 0.417 2
12533PHE_LEO2 C C C 0 1 N N N 5.559 21.899 5.229 2.777 -0.197 0.081 3
12534PHE_LEO2 O O O 0 1 N N N 5.836 21.838 4.012 3.575 0.725 0.096 4
12535PHE_LEO2 CB CB C 0 1 N N N 3.708 20.298 4.656 0.455 -0.335 -0.776 5
12536PHE_LEO2 CG CG C 0 1 Y N N 4.596 19.106 4.406 -0.998 -0.201 -0.399 6
12537PHE_LEO2 CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 -1.657 0.997 -0.601 7
12538PHE_LEO2 CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 -1.673 -1.278 0.144 8
12539PHE_LEO2 CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 -2.990 1.120 -0.254 9
12540PHE_LEO2 CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 -3.006 -1.156 0.490 10
12541PHE_LEO2 CZ CZ C 0 1 Y N N 6.193 16.860 3.932 -3.664 0.044 0.293 11
12542PHE_LEO2 OXT OXT O -1 1 N Y N 6.283 22.460 6.079 3.151 -1.321 -0.205 12
12543PHE_LEO2 H H H 0 1 N N N 3.033 22.282 6.974 1.391 2.054 -0.065 13
12544PHE_LEO2 HA HA H 0 1 N N N 4.458 20.716 6.637 1.049 -0.546 1.283 14
12545PHE_LEO2 HB2 1HB H 0 1 N N N 2.733 19.928 5.007 0.674 0.324 -1.617 15
12546PHE_LEO2 HB3 2HB H 0 1 N N N 3.643 20.854 3.709 0.663 -1.366 -1.059 16
12547PHE_LEO2 HD1 HD1 H 0 1 N N N 4.828 18.617 6.481 -1.131 1.838 -1.028 17
12548PHE_LEO2 HD2 HD2 H 0 1 N N N 4.563 19.317 2.277 -1.159 -2.216 0.297 18
12549PHE_LEO2 HE1 HE1 H 0 1 N N N 6.241 16.634 6.067 -3.505 2.056 -0.411 19
12550PHE_LEO2 HE2 HE2 H 0 1 N N N 5.965 17.340 1.853 -3.533 -1.998 0.914 20
12551PHE_LEO2 HZ HZ H 0 1 N N N 6.809 15.993 3.746 -4.705 0.140 0.564 21
12552#
12553loop_
12554_chem_comp_bond.comp_id
12555_chem_comp_bond.atom_id_1
12556_chem_comp_bond.atom_id_2
12557_chem_comp_bond.value_order
12558_chem_comp_bond.pdbx_aromatic_flag
12559_chem_comp_bond.pdbx_stereo_config
12560_chem_comp_bond.pdbx_ordinal
12561PHE_LEO2 N CA SING N N 1
12562PHE_LEO2 N H SING N N 2
12563PHE_LEO2 CA C SING N N 3
12564PHE_LEO2 CA CB SING N N 4
12565PHE_LEO2 CA HA SING N N 5
12566PHE_LEO2 C O DOUB N N 6
12567PHE_LEO2 C OXT SING N N 7
12568PHE_LEO2 CB CG SING N N 8
12569PHE_LEO2 CB HB2 SING N N 9
12570PHE_LEO2 CB HB3 SING N N 10
12571PHE_LEO2 CG CD1 DOUB Y N 11
12572PHE_LEO2 CG CD2 SING Y N 12
12573PHE_LEO2 CD1 CE1 SING Y N 13
12574PHE_LEO2 CD1 HD1 SING N N 14
12575PHE_LEO2 CD2 CE2 DOUB Y N 15
12576PHE_LEO2 CD2 HD2 SING N N 16
12577PHE_LEO2 CE1 CZ DOUB Y N 17
12578PHE_LEO2 CE1 HE1 SING N N 18
12579PHE_LEO2 CE2 CZ SING Y N 19
12580PHE_LEO2 CE2 HE2 SING N N 20
12581PHE_LEO2 CZ HZ SING N N 21
12582#
12583loop_
12584_pdbx_chem_comp_descriptor.comp_id
12585_pdbx_chem_comp_descriptor.type
12586_pdbx_chem_comp_descriptor.program
12587_pdbx_chem_comp_descriptor.program_version
12588_pdbx_chem_comp_descriptor.descriptor
12589PHE_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])Cc1ccccc1
12590PHE_LEO2 InChI InChI 1.01 InChI=1/C9H10NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/q-1/p-1/t8-/m0/s1
12591PHE_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1ccccc1)C([O-])=O
12592PHE_LEO2 SMILES CACTVS 3.341 [NH-][CH](Cc1ccccc1)C([O-])=O
12593PHE_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH-]
12594PHE_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)[O-])[NH-]
12595#
12596loop_
12597_pdbx_chem_comp_identifier.comp_id
12598_pdbx_chem_comp_identifier.type
12599_pdbx_chem_comp_identifier.program
12600_pdbx_chem_comp_identifier.program_version
12601_pdbx_chem_comp_identifier.identifier
12602PHE_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-phenylpropanoate
12603PHE_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-phenyl-propanoate
12604#
12605
12606
12607data_FME
12608#
12609_chem_comp.id FME
12610_chem_comp.name N-FORMYLMETHIONINE
12611_chem_comp.type "L-PEPTIDE LINKING"
12612_chem_comp.pdbx_type ATOMP
12613_chem_comp.formula "C6 H11 N O3 S"
12614_chem_comp.mon_nstd_parent_comp_id MET
12615_chem_comp.pdbx_synonyms ?
12616_chem_comp.pdbx_formal_charge 0
12617_chem_comp.pdbx_initial_date 1999-07-08
12618_chem_comp.pdbx_modified_date 2011-06-04
12619_chem_comp.pdbx_ambiguous_flag N
12620_chem_comp.pdbx_release_status REL
12621_chem_comp.pdbx_replaced_by ?
12622_chem_comp.pdbx_replaces ?
12623_chem_comp.formula_weight 177.221
12624_chem_comp.one_letter_code M
12625_chem_comp.three_letter_code FME
12626_chem_comp.pdbx_model_coordinates_details ?
12627_chem_comp.pdbx_model_coordinates_missing_flag N
12628_chem_comp.pdbx_ideal_coordinates_details ?
12629_chem_comp.pdbx_ideal_coordinates_missing_flag N
12630_chem_comp.pdbx_model_coordinates_db_code 1BQ9
12631_chem_comp.pdbx_subcomponent_list ?
12632_chem_comp.pdbx_processing_site RCSB
12633#
12634loop_
12635_chem_comp_atom.comp_id
12636_chem_comp_atom.atom_id
12637_chem_comp_atom.alt_atom_id
12638_chem_comp_atom.type_symbol
12639_chem_comp_atom.charge
12640_chem_comp_atom.pdbx_align
12641_chem_comp_atom.pdbx_aromatic_flag
12642_chem_comp_atom.pdbx_leaving_atom_flag
12643_chem_comp_atom.pdbx_stereo_config
12644_chem_comp_atom.model_Cartn_x
12645_chem_comp_atom.model_Cartn_y
12646_chem_comp_atom.model_Cartn_z
12647_chem_comp_atom.pdbx_model_Cartn_x_ideal
12648_chem_comp_atom.pdbx_model_Cartn_y_ideal
12649_chem_comp_atom.pdbx_model_Cartn_z_ideal
12650_chem_comp_atom.pdbx_component_atom_id
12651_chem_comp_atom.pdbx_component_comp_id
12652_chem_comp_atom.pdbx_ordinal
12653FME N N N 0 1 N N N 23.447 -5.765 5.119 0.999 0.704 -1.069 N FME 1
12654FME CN CN C 0 1 N N N 23.308 -6.776 4.291 2.093 0.373 -1.783 CN FME 2
12655FME O1 O1 O 0 1 N N N 22.504 -6.713 3.357 2.179 -0.727 -2.285 O1 FME 3
12656FME CA CA C 0 1 N N S 22.488 -4.745 5.410 -0.086 -0.264 -0.900 CA FME 4
12657FME CB CB C 0 1 N N N 22.433 -4.342 6.827 -0.785 -0.018 0.437 CB FME 5
12658FME CG CG C 0 1 N N N 22.198 -5.618 7.751 0.222 -0.179 1.576 CG FME 6
12659FME SD SD S 0 1 N N N 20.445 -6.032 7.772 -0.606 0.111 3.164 SD FME 7
12660FME CE CE C 0 1 N N N 20.476 -7.587 8.656 0.787 -0.138 4.297 CE FME 8
12661FME C C C 0 1 N N N 22.699 -3.530 4.487 -1.080 -0.105 -2.023 C FME 9
12662FME O O O 0 1 N N N 23.804 -3.248 4.077 -1.712 -1.059 -2.408 O FME 10
12663FME OXT OXT O 0 1 N Y N 21.633 -2.939 4.043 -1.261 1.095 -2.593 OXT FME 11
12664FME H HN H 0 1 N N N 24.363 -5.772 5.567 0.930 1.584 -0.667 H FME 12
12665FME HCN HCN H 0 1 N N N 23.886 -7.710 4.383 2.893 1.087 -1.907 HCN FME 13
12666FME HA HA H 0 1 N N N 21.489 -5.197 5.204 0.322 -1.274 -0.917 HA FME 14
12667FME HB2 1HB H 0 1 N N N 23.338 -3.766 7.132 -1.593 -0.739 0.563 HB2 FME 15
12668FME HB3 2HB H 0 1 N N N 21.668 -3.550 7.006 -1.194 0.991 0.454 HB3 FME 16
12669FME HG2 1HG H 0 1 N N N 22.831 -6.482 7.443 1.030 0.541 1.451 HG2 FME 17
12670FME HG3 2HG H 0 1 N N N 22.609 -5.475 8.777 0.631 -1.190 1.560 HG3 FME 18
12671FME HE1 1HE H 0 1 N N N 19.390 -7.843 8.669 0.450 0.003 5.324 HE1 FME 19
12672FME HE2 2HE H 0 1 N N N 21.148 -8.367 8.230 1.174 -1.150 4.179 HE2 FME 20
12673FME HE3 3HE H 0 1 N N N 20.975 -7.562 9.652 1.574 0.580 4.070 HE3 FME 21
12674FME HXT HXT H 0 1 N Y N 21.763 -2.189 3.473 -1.899 1.197 -3.313 HXT FME 22
12675#
12676loop_
12677_chem_comp_bond.comp_id
12678_chem_comp_bond.atom_id_1
12679_chem_comp_bond.atom_id_2
12680_chem_comp_bond.value_order
12681_chem_comp_bond.pdbx_aromatic_flag
12682_chem_comp_bond.pdbx_stereo_config
12683_chem_comp_bond.pdbx_ordinal
12684FME N CN SING N N 1
12685FME N CA SING N N 2
12686FME N H SING N N 3
12687FME CN O1 DOUB N N 4
12688FME CN HCN SING N N 5
12689FME CA CB SING N N 6
12690FME CA C SING N N 7
12691FME CA HA SING N N 8
12692FME CB CG SING N N 9
12693FME CB HB2 SING N N 10
12694FME CB HB3 SING N N 11
12695FME CG SD SING N N 12
12696FME CG HG2 SING N N 13
12697FME CG HG3 SING N N 14
12698FME SD CE SING N N 15
12699FME CE HE1 SING N N 16
12700FME CE HE2 SING N N 17
12701FME CE HE3 SING N N 18
12702FME C O DOUB N N 19
12703FME C OXT SING N N 20
12704FME OXT HXT SING N N 21
12705#
12706loop_
12707_pdbx_chem_comp_descriptor.comp_id
12708_pdbx_chem_comp_descriptor.type
12709_pdbx_chem_comp_descriptor.program
12710_pdbx_chem_comp_descriptor.program_version
12711_pdbx_chem_comp_descriptor.descriptor
12712FME SMILES ACDLabs 10.04 "O=CNC(C(=O)O)CCSC"
12713FME SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](NC=O)C(O)=O"
12714FME SMILES CACTVS 3.341 "CSCC[CH](NC=O)C(O)=O"
12715FME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(=O)O)NC=O"
12716FME SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)O)NC=O"
12717FME InChI InChI 1.03 "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1"
12718FME InChIKey InChI 1.03 PYUSHNKNPOHWEZ-YFKPBYRVSA-N
12719#
12720loop_
12721_pdbx_chem_comp_identifier.comp_id
12722_pdbx_chem_comp_identifier.type
12723_pdbx_chem_comp_identifier.program
12724_pdbx_chem_comp_identifier.program_version
12725_pdbx_chem_comp_identifier.identifier
12726FME "SYSTEMATIC NAME" ACDLabs 10.04 N-formyl-L-methionine
12727FME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-formamido-4-methylsulfanyl-butanoic acid"
12728#
12729loop_
12730_pdbx_chem_comp_audit.comp_id
12731_pdbx_chem_comp_audit.action_type
12732_pdbx_chem_comp_audit.date
12733_pdbx_chem_comp_audit.processing_site
12734FME "Create component" 1999-07-08 RCSB
12735FME "Modify descriptor" 2011-06-04 RCSB
12736#
12737
12738
12739data_ILE_LFZW
12740#
12741_chem_comp.id ILE_LFZW
12742_chem_comp.name "L-ISOLEUCINE FREE ZWITTERION"
12743_chem_comp.type "L-PEPTIDE LINKING"
12744_chem_comp.pdbx_type ATOMP
12745_chem_comp.formula "C6 H13 N O2"
12746_chem_comp.mon_nstd_parent_comp_id ILE
12747_chem_comp.pdbx_synonyms ?
12748_chem_comp.pdbx_formal_charge 0
12749_chem_comp.pdbx_initial_date 2006-12-20
12750_chem_comp.pdbx_modified_date 2008-04-15
12751_chem_comp.pdbx_ambiguous_flag N
12752_chem_comp.pdbx_release_status REL
12753_chem_comp.pdbx_replaced_by ?
12754_chem_comp.pdbx_replaces ?
12755_chem_comp.formula_weight 131.173
12756_chem_comp.one_letter_code I
12757_chem_comp.three_letter_code ILE
12758_chem_comp.pdbx_model_coordinates_details ?
12759_chem_comp.pdbx_model_coordinates_missing_flag N
12760_chem_comp.pdbx_ideal_coordinates_details Corina
12761_chem_comp.pdbx_ideal_coordinates_missing_flag N
12762_chem_comp.pdbx_model_coordinates_db_code ?
12763_chem_comp.pdbx_processing_site ?
12764#
12765loop_
12766_chem_comp_atom.comp_id
12767_chem_comp_atom.atom_id
12768_chem_comp_atom.alt_atom_id
12769_chem_comp_atom.type_symbol
12770_chem_comp_atom.charge
12771_chem_comp_atom.pdbx_align
12772_chem_comp_atom.pdbx_aromatic_flag
12773_chem_comp_atom.pdbx_leaving_atom_flag
12774_chem_comp_atom.pdbx_stereo_config
12775_chem_comp_atom.model_Cartn_x
12776_chem_comp_atom.model_Cartn_y
12777_chem_comp_atom.model_Cartn_z
12778_chem_comp_atom.pdbx_model_Cartn_x_ideal
12779_chem_comp_atom.pdbx_model_Cartn_y_ideal
12780_chem_comp_atom.pdbx_model_Cartn_z_ideal
12781_chem_comp_atom.pdbx_ordinal
12782ILE_LFZW N N N 1 1 N N N 52.625 76.235 68.049 0.467 1.891 0.164 1
12783ILE_LFZW CA CA C 0 1 N N S 52.964 77.620 67.705 0.412 0.460 0.487 2
12784ILE_LFZW C C C 0 1 N N N 51.910 78.234 66.791 1.667 -0.215 -0.004 3
12785ILE_LFZW O O O 0 1 N N N 51.409 77.508 65.911 2.527 0.437 -0.572 4
12786ILE_LFZW CB CB C 0 1 N N S 54.346 77.727 66.970 -0.805 -0.171 -0.192 5
12787ILE_LFZW CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -2.079 0.514 0.307 6
12788ILE_LFZW CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 -0.862 -1.662 0.145 7
12789ILE_LFZW CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 -3.285 -0.029 -0.462 8
12790ILE_LFZW OXT OXT O -1 1 N Y N 51.631 79.444 66.958 1.822 -1.412 0.165 9
12791ILE_LFZW HA HA H 0 1 N N N 53.012 78.163 68.661 0.331 0.334 1.567 10
12792ILE_LFZW HB HB H 0 1 N N N 55.072 77.091 67.497 -0.725 -0.045 -1.272 11
12793ILE_LFZW HG12 1HG1 H 0 0 N N N 54.065 79.825 66.575 -2.207 0.313 1.371 12
12794ILE_LFZW HG13 2HG1 H 0 0 N N N 55.089 79.430 68.036 -2.001 1.589 0.147 13
12795ILE_LFZW HG21 1HG2 H 0 0 N N N 54.187 78.102 64.845 -0.943 -1.788 1.225 14
12796ILE_LFZW HG22 2HG2 H 0 0 N N N 55.082 76.605 65.273 -1.729 -2.111 -0.339 15
12797ILE_LFZW HG23 3HG2 H 0 0 N N N 53.292 76.653 65.416 0.045 -2.150 -0.211 16
12798ILE_LFZW HD11 1HD1 H 0 0 N N N 55.870 79.431 65.101 -3.158 0.171 -1.526 17
12799ILE_LFZW HD12 2HD1 H 0 0 N N N 56.612 80.321 66.473 -3.364 -1.105 -0.302 18
12800ILE_LFZW HD13 3HD1 H 0 0 N N N 56.812 78.540 66.344 -4.193 0.458 -0.106 19
12801ILE_LFZW H1 H1 H 0 1 N N N 52.548 75.693 67.212 0.541 2.008 -0.836 20
12802ILE_LFZW H2 H2 H 0 1 N N N 53.342 75.851 68.630 -0.374 2.343 0.493 21
12803ILE_LFZW H3 H3 H 0 1 N N N 51.753 76.217 68.539 1.270 2.307 0.612 22
12804#
12805loop_
12806_chem_comp_bond.comp_id
12807_chem_comp_bond.atom_id_1
12808_chem_comp_bond.atom_id_2
12809_chem_comp_bond.value_order
12810_chem_comp_bond.pdbx_aromatic_flag
12811_chem_comp_bond.pdbx_stereo_config
12812_chem_comp_bond.pdbx_ordinal
12813ILE_LFZW N CA SING N N 1
12814ILE_LFZW CA C SING N N 2
12815ILE_LFZW CA CB SING N N 3
12816ILE_LFZW CA HA SING N N 4
12817ILE_LFZW C O DOUB N N 5
12818ILE_LFZW C OXT SING N N 6
12819ILE_LFZW CB CG1 SING N N 7
12820ILE_LFZW CB CG2 SING N N 8
12821ILE_LFZW CB HB SING N N 9
12822ILE_LFZW CG1 CD1 SING N N 10
12823ILE_LFZW CG1 HG12 SING N N 11
12824ILE_LFZW CG1 HG13 SING N N 12
12825ILE_LFZW CG2 HG21 SING N N 13
12826ILE_LFZW CG2 HG22 SING N N 14
12827ILE_LFZW CG2 HG23 SING N N 15
12828ILE_LFZW CD1 HD11 SING N N 16
12829ILE_LFZW CD1 HD12 SING N N 17
12830ILE_LFZW CD1 HD13 SING N N 18
12831ILE_LFZW H1 N SING N N 19
12832ILE_LFZW H2 N SING N N 20
12833ILE_LFZW H3 N SING N N 21
12834#
12835loop_
12836_pdbx_chem_comp_descriptor.comp_id
12837_pdbx_chem_comp_descriptor.type
12838_pdbx_chem_comp_descriptor.program
12839_pdbx_chem_comp_descriptor.program_version
12840_pdbx_chem_comp_descriptor.descriptor
12841ILE_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])C(C)CC
12842ILE_LFZW InChI InChI 1.01 InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
12843ILE_LFZW SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H]([NH3+])C([O-])=O
12844ILE_LFZW SMILES CACTVS 3.341 CC[CH](C)[CH]([NH3+])C([O-])=O
12845ILE_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)[O-])[NH3+]
12846ILE_LFZW SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)[O-])[NH3+]
12847#
12848loop_
12849_pdbx_chem_comp_identifier.comp_id
12850_pdbx_chem_comp_identifier.type
12851_pdbx_chem_comp_identifier.program
12852_pdbx_chem_comp_identifier.program_version
12853_pdbx_chem_comp_identifier.identifier
12854ILE_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S,3S)-2-ammonio-3-methylpentanoate
12855ILE_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S)-2-azaniumyl-3-methyl-pentanoate
12856#
12857
12858
12859data_GXL
12860#
12861_chem_comp.id GXL
12862_chem_comp.name ALPHA-L-GALACTOPYRANOSE
12863_chem_comp.type "L-saccharide, alpha linking"
12864_chem_comp.pdbx_type ATOMS
12865_chem_comp.formula "C6 H12 O6"
12866_chem_comp.mon_nstd_parent_comp_id ?
12867_chem_comp.pdbx_synonyms ?
12868_chem_comp.pdbx_formal_charge 0
12869_chem_comp.pdbx_initial_date 2005-04-18
12870_chem_comp.pdbx_modified_date 2019-12-09
12871_chem_comp.pdbx_ambiguous_flag N
12872_chem_comp.pdbx_release_status REL
12873_chem_comp.pdbx_replaced_by ?
12874_chem_comp.pdbx_replaces ?
12875_chem_comp.formula_weight 180.156
12876_chem_comp.one_letter_code ?
12877_chem_comp.three_letter_code GXL
12878_chem_comp.pdbx_model_coordinates_details ?
12879_chem_comp.pdbx_model_coordinates_missing_flag N
12880_chem_comp.pdbx_ideal_coordinates_details ?
12881_chem_comp.pdbx_ideal_coordinates_missing_flag N
12882_chem_comp.pdbx_model_coordinates_db_code 2BP6
12883_chem_comp.pdbx_subcomponent_list ?
12884_chem_comp.pdbx_processing_site EBI
12885#
12886loop_
12887_chem_comp_atom.comp_id
12888_chem_comp_atom.atom_id
12889_chem_comp_atom.alt_atom_id
12890_chem_comp_atom.type_symbol
12891_chem_comp_atom.charge
12892_chem_comp_atom.pdbx_align
12893_chem_comp_atom.pdbx_aromatic_flag
12894_chem_comp_atom.pdbx_leaving_atom_flag
12895_chem_comp_atom.pdbx_stereo_config
12896_chem_comp_atom.model_Cartn_x
12897_chem_comp_atom.model_Cartn_y
12898_chem_comp_atom.model_Cartn_z
12899_chem_comp_atom.pdbx_model_Cartn_x_ideal
12900_chem_comp_atom.pdbx_model_Cartn_y_ideal
12901_chem_comp_atom.pdbx_model_Cartn_z_ideal
12902_chem_comp_atom.pdbx_component_atom_id
12903_chem_comp_atom.pdbx_component_comp_id
12904_chem_comp_atom.pdbx_ordinal
12905GXL C1 C1 C 0 1 N N R 28.877 17.820 59.720 1.424 0.489 -0.382 C1 GXL 1
12906GXL C2 C2 C 0 1 N N S 27.993 18.731 58.865 0.392 0.498 -1.512 C2 GXL 2
12907GXL C3 C3 C 0 1 N N R 27.753 20.035 59.589 -0.651 -0.592 -1.244 C3 GXL 3
12908GXL C4 C4 C 0 1 N N S 29.081 20.672 59.941 -1.222 -0.387 0.163 C4 GXL 4
12909GXL C5 C5 C 0 1 N N S 29.933 19.689 60.739 -0.067 -0.330 1.166 C5 GXL 5
12910GXL C6 C6 C 0 1 N N N 31.329 20.240 60.995 -0.629 -0.161 2.579 C6 GXL 6
12911GXL O1 O1 O 0 1 N Y N 28.175 17.528 60.941 2.043 -0.797 -0.316 O1 GXL 7
12912GXL O2 O2 O 0 1 N N N 26.711 18.154 58.567 1.044 0.242 -2.757 O2 GXL 8
12913GXL O3 O3 O 0 1 N N N 26.985 20.924 58.731 -1.700 -0.499 -2.209 O3 GXL 9
12914GXL O4 O4 O 0 1 N N N 29.702 21.088 58.705 -1.958 0.836 0.206 O4 GXL 10
12915GXL O5 O5 O 0 1 N N N 30.095 18.484 59.996 0.783 0.771 0.859 O5 GXL 11
12916GXL O6 O6 O 0 1 N N N 31.243 21.317 61.920 0.447 -0.112 3.517 O6 GXL 12
12917GXL H1 H1 H 0 1 N N N 29.083 16.872 59.169 2.183 1.246 -0.579 H1 GXL 13
12918GXL HA HA H 0 1 N N N 28.521 18.945 57.907 -0.098 1.470 -1.550 HA GXL 14
12919GXL H3 H3 H 0 1 N N N 27.179 19.838 60.524 -0.180 -1.573 -1.309 H3 GXL 15
12920GXL H4 H4 H 0 1 N N N 28.891 21.574 60.569 -1.881 -1.218 0.414 H4 GXL 16
12921GXL H5 H5 H 0 1 N N N 29.435 19.465 61.711 0.504 -1.256 1.112 H5 GXL 17
12922GXL H6C1 1H6C H 0 0 N N N 31.849 20.531 60.053 -1.278 -1.005 2.815 H6C1 GXL 18
12923GXL H6C2 2H6C H 0 0 N N N 32.041 19.450 61.329 -1.202 0.764 2.634 H6C2 GXL 19
12924GXL HB HB H 0 1 N Y N 28.724 16.962 61.472 2.688 -0.760 0.402 HB GXL 20
12925GXL H2 H2 H 0 1 N Y N 26.162 18.719 58.036 1.695 0.947 -2.882 H2 GXL 21
12926GXL HC HC H 0 1 N Y N 26.834 21.744 59.186 -1.293 -0.621 -3.078 HC GXL 22
12927GXL HD HD H 0 1 N Y N 30.535 21.488 58.926 -2.670 0.758 -0.443 HD GXL 23
12928GXL H6 H6 H 0 1 N Y N 32.114 21.661 62.080 0.050 -0.005 4.393 H6 GXL 24
12929#
12930loop_
12931_chem_comp_bond.comp_id
12932_chem_comp_bond.atom_id_1
12933_chem_comp_bond.atom_id_2
12934_chem_comp_bond.value_order
12935_chem_comp_bond.pdbx_aromatic_flag
12936_chem_comp_bond.pdbx_stereo_config
12937_chem_comp_bond.pdbx_ordinal
12938GXL C1 C2 SING N N 1
12939GXL C1 O1 SING N N 2
12940GXL C1 O5 SING N N 3
12941GXL C1 H1 SING N N 4
12942GXL C2 C3 SING N N 5
12943GXL C2 O2 SING N N 6
12944GXL C2 HA SING N N 7
12945GXL C3 C4 SING N N 8
12946GXL C3 O3 SING N N 9
12947GXL C3 H3 SING N N 10
12948GXL C4 C5 SING N N 11
12949GXL C4 O4 SING N N 12
12950GXL C4 H4 SING N N 13
12951GXL C5 C6 SING N N 14
12952GXL C5 O5 SING N N 15
12953GXL C5 H5 SING N N 16
12954GXL C6 O6 SING N N 17
12955GXL C6 H6C1 SING N N 18
12956GXL C6 H6C2 SING N N 19
12957GXL O1 HB SING N N 20
12958GXL O2 H2 SING N N 21
12959GXL O3 HC SING N N 22
12960GXL O4 HD SING N N 23
12961GXL O6 H6 SING N N 24
12962#
12963loop_
12964_pdbx_chem_comp_descriptor.comp_id
12965_pdbx_chem_comp_descriptor.type
12966_pdbx_chem_comp_descriptor.program
12967_pdbx_chem_comp_descriptor.program_version
12968_pdbx_chem_comp_descriptor.descriptor
12969GXL SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
12970GXL SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O"
12971GXL SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
12972GXL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O"
12973GXL SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
12974GXL InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1"
12975GXL InChIKey InChI 1.03 WQZGKKKJIJFFOK-SXUWKVJYSA-N
12976#
12977loop_
12978_pdbx_chem_comp_identifier.comp_id
12979_pdbx_chem_comp_identifier.type
12980_pdbx_chem_comp_identifier.program
12981_pdbx_chem_comp_identifier.program_version
12982_pdbx_chem_comp_identifier.identifier
12983GXL "SYSTEMATIC NAME" ACDLabs 10.04 alpha-L-galactopyranose
12984GXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
12985GXL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LGalpa
12986GXL "COMMON NAME" GMML 1.0 a-L-galactopyranose
12987GXL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Galp
12988GXL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gal
12989#
12990loop_
12991_pdbx_chem_comp_feature.comp_id
12992_pdbx_chem_comp_feature.source
12993_pdbx_chem_comp_feature.type
12994_pdbx_chem_comp_feature.value
12995GXL PDB "CARBOHYDRATE ISOMER" L
12996GXL PDB "CARBOHYDRATE RING" pyranose
12997GXL PDB "CARBOHYDRATE ANOMER" alpha
12998#
12999loop_
13000_pdbx_chem_comp_audit.comp_id
13001_pdbx_chem_comp_audit.action_type
13002_pdbx_chem_comp_audit.date
13003_pdbx_chem_comp_audit.processing_site
13004GXL "Create component" 2005-04-18 EBI
13005GXL "Modify descriptor" 2011-06-04 RCSB
13006GXL "Other modification" 2019-08-12 RCSB
13007GXL "Modify leaving atom flag" 2019-09-17 PDBE
13008GXL "Other modification" 2019-12-19 RCSB
13009#
13010
13011
13012data_HIS_LL
13013#
13014_chem_comp.id HIS_LL
13015_chem_comp.name "L-HISTIDINE - LINKING EMBEDDED FRAGMENT"
13016_chem_comp.type "L-PEPTIDE LINKING"
13017_chem_comp.pdbx_type ATOMP
13018_chem_comp.formula "C6 H8 N3 O"
13019_chem_comp.mon_nstd_parent_comp_id HIS
13020_chem_comp.pdbx_synonyms ?
13021_chem_comp.pdbx_formal_charge -1
13022_chem_comp.pdbx_initial_date 2006-12-20
13023_chem_comp.pdbx_modified_date 2008-04-15
13024_chem_comp.pdbx_ambiguous_flag N
13025_chem_comp.pdbx_release_status REL
13026_chem_comp.pdbx_replaced_by ?
13027_chem_comp.pdbx_replaces ?
13028_chem_comp.formula_weight 138.147
13029_chem_comp.one_letter_code H
13030_chem_comp.three_letter_code HIS
13031_chem_comp.pdbx_model_coordinates_details ?
13032_chem_comp.pdbx_model_coordinates_missing_flag N
13033_chem_comp.pdbx_ideal_coordinates_details Corina
13034_chem_comp.pdbx_ideal_coordinates_missing_flag N
13035_chem_comp.pdbx_model_coordinates_db_code ?
13036_chem_comp.pdbx_processing_site ?
13037#
13038loop_
13039_chem_comp_atom.comp_id
13040_chem_comp_atom.atom_id
13041_chem_comp_atom.alt_atom_id
13042_chem_comp_atom.type_symbol
13043_chem_comp_atom.charge
13044_chem_comp_atom.pdbx_align
13045_chem_comp_atom.pdbx_aromatic_flag
13046_chem_comp_atom.pdbx_leaving_atom_flag
13047_chem_comp_atom.pdbx_stereo_config
13048_chem_comp_atom.model_Cartn_x
13049_chem_comp_atom.model_Cartn_y
13050_chem_comp_atom.model_Cartn_z
13051_chem_comp_atom.pdbx_model_Cartn_x_ideal
13052_chem_comp_atom.pdbx_model_Cartn_y_ideal
13053_chem_comp_atom.pdbx_model_Cartn_z_ideal
13054_chem_comp_atom.pdbx_ordinal
13055HIS_LL N N N -1 1 N N N 33.472 42.685 -4.610 1.357 1.298 0.592 1
13056HIS_LL CA CA C 0 1 N N S 33.414 41.686 -5.673 1.452 -0.104 0.165 2
13057HIS_LL C C C -1 1 N N N 33.773 42.279 -7.040 2.841 -0.380 -0.350 3
13058HIS_LL O O O 0 1 N N N 33.497 43.444 -7.337 3.794 -0.231 0.377 4
13059HIS_LL CB CB C 0 1 N N N 32.005 41.080 -5.734 0.435 -0.368 -0.947 5
13060HIS_LL CG CG C 0 1 Y N N 31.888 39.902 -6.651 -0.961 -0.211 -0.400 6
13061HIS_LL ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 -1.711 0.898 -0.461 7
13062HIS_LL CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.674 -1.163 0.231 8
13063HIS_LL CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -2.861 0.672 0.114 9
13064HIS_LL NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 -2.879 -0.602 0.559 10
13065HIS_LL H H H 0 1 N N N 33.485 42.227 -3.721 1.548 1.924 -0.176 11
13066HIS_LL HA HA H 0 1 N N N 34.155 40.908 -5.439 1.242 -0.757 1.012 12
13067HIS_LL HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.589 0.345 -1.758 13
13068HIS_LL HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.565 -1.382 -1.326 14
13069HIS_LL HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 -1.442 1.737 -0.867 15
13070HIS_LL HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.357 -2.174 0.439 16
13071HIS_LL HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.666 1.385 0.213 17
13072HIS_LL HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 -3.611 -1.040 1.023 18
13073#
13074loop_
13075_chem_comp_bond.comp_id
13076_chem_comp_bond.atom_id_1
13077_chem_comp_bond.atom_id_2
13078_chem_comp_bond.value_order
13079_chem_comp_bond.pdbx_aromatic_flag
13080_chem_comp_bond.pdbx_stereo_config
13081_chem_comp_bond.pdbx_ordinal
13082HIS_LL N CA SING N N 1
13083HIS_LL N H SING N N 2
13084HIS_LL CA C SING N N 3
13085HIS_LL CA CB SING N N 4
13086HIS_LL CA HA SING N N 5
13087HIS_LL C O DOUB N N 6
13088HIS_LL CB CG SING N N 7
13089HIS_LL CB HB2 SING N N 8
13090HIS_LL CB HB3 SING N N 9
13091HIS_LL CG ND1 SING Y N 10
13092HIS_LL CG CD2 DOUB Y N 11
13093HIS_LL ND1 CE1 DOUB Y N 12
13094HIS_LL ND1 HD1 SING N N 13
13095HIS_LL CD2 NE2 SING Y N 14
13096HIS_LL CD2 HD2 SING N N 15
13097HIS_LL CE1 NE2 SING Y N 16
13098HIS_LL CE1 HE1 SING N N 17
13099HIS_LL NE2 HE2 SING N N 18
13100#
13101loop_
13102_pdbx_chem_comp_descriptor.comp_id
13103_pdbx_chem_comp_descriptor.type
13104_pdbx_chem_comp_descriptor.program
13105_pdbx_chem_comp_descriptor.program_version
13106_pdbx_chem_comp_descriptor.descriptor
13107HIS_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])Cc1cnc[nH+]1
13108HIS_LL InChI InChI 1.01 InChI=1/C6H7N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,7H,1H2,(H,8,9)/q-2/p+1/t5-/m0/s1
13109HIS_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[nH]c[nH+]1)[C-]=O
13110HIS_LL SMILES CACTVS 3.341 [NH-][CH](Cc1c[nH]c[nH+]1)[C-]=O
13111HIS_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)C[C@@H]([C-]=O)[NH-]
13112HIS_LL SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)CC([C-]=O)[NH-]
13113#
13114loop_
13115_pdbx_chem_comp_identifier.comp_id
13116_pdbx_chem_comp_identifier.type
13117_pdbx_chem_comp_identifier.program
13118_pdbx_chem_comp_identifier.program_version
13119_pdbx_chem_comp_identifier.identifier
13120HIS_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(1H-imidazol-3-ium-4-ylmethyl)-2-oxoethan-2-idyl]azanide
13121HIS_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxo-propan-2-yl]azanide
13122#
13123
13124
13125data_SF4
13126#
13127_chem_comp.id SF4
13128_chem_comp.name "IRON/SULFUR CLUSTER"
13129_chem_comp.type NON-POLYMER
13130_chem_comp.pdbx_type HETAIN
13131_chem_comp.formula "Fe4 S4"
13132_chem_comp.mon_nstd_parent_comp_id ?
13133_chem_comp.pdbx_synonyms ?
13134_chem_comp.pdbx_formal_charge 0
13135_chem_comp.pdbx_initial_date 1999-07-08
13136_chem_comp.pdbx_modified_date 2008-12-05
13137_chem_comp.pdbx_ambiguous_flag Y
13138_chem_comp.pdbx_release_status REL
13139_chem_comp.pdbx_replaced_by ?
13140_chem_comp.pdbx_replaces FS4
13141_chem_comp.formula_weight 351.640
13142_chem_comp.one_letter_code ?
13143_chem_comp.three_letter_code SF4
13144_chem_comp.pdbx_model_coordinates_details ?
13145_chem_comp.pdbx_model_coordinates_missing_flag N
13146_chem_comp.pdbx_ideal_coordinates_details ?
13147_chem_comp.pdbx_ideal_coordinates_missing_flag N
13148_chem_comp.pdbx_model_coordinates_db_code ?
13149_chem_comp.pdbx_subcomponent_list ?
13150_chem_comp.pdbx_processing_site EBI
13151#
13152loop_
13153_chem_comp_atom.comp_id
13154_chem_comp_atom.atom_id
13155_chem_comp_atom.alt_atom_id
13156_chem_comp_atom.type_symbol
13157_chem_comp_atom.charge
13158_chem_comp_atom.pdbx_align
13159_chem_comp_atom.pdbx_aromatic_flag
13160_chem_comp_atom.pdbx_leaving_atom_flag
13161_chem_comp_atom.pdbx_stereo_config
13162_chem_comp_atom.model_Cartn_x
13163_chem_comp_atom.model_Cartn_y
13164_chem_comp_atom.model_Cartn_z
13165_chem_comp_atom.pdbx_model_Cartn_x_ideal
13166_chem_comp_atom.pdbx_model_Cartn_y_ideal
13167_chem_comp_atom.pdbx_model_Cartn_z_ideal
13168_chem_comp_atom.pdbx_component_atom_id
13169_chem_comp_atom.pdbx_component_comp_id
13170_chem_comp_atom.pdbx_ordinal
13171SF4 FE1 FE1 FE 0 0 N N N 40.971 -0.019 22.669 -0.156 1.184 1.474 FE1 SF4 1
13172SF4 FE2 FE2 FE 0 0 N N N 39.556 2.319 22.804 1.455 -1.182 0.289 FE2 SF4 2
13173SF4 FE3 FE3 FE 0 0 N N N 42.077 2.161 23.861 0.302 0.999 -1.584 FE3 SF4 3
13174SF4 FE4 FE4 FE 0 0 N N N 41.784 2.135 21.145 -1.601 -1.001 -0.180 FE4 SF4 4
13175SF4 S1 S1 S 0 1 N N N 41.280 3.945 22.608 0.156 -1.184 -1.474 S1 SF4 5
13176SF4 S2 S2 S 0 1 N N N 43.172 0.784 22.346 -1.455 1.182 -0.289 S2 SF4 6
13177SF4 S3 S3 S 0 1 N N N 39.722 0.875 20.827 -0.302 -0.999 1.584 S3 SF4 7
13178SF4 S4 S4 S 0 1 N N N 40.141 1.060 24.575 1.601 1.001 0.180 S4 SF4 8
13179#
13180loop_
13181_chem_comp_bond.comp_id
13182_chem_comp_bond.atom_id_1
13183_chem_comp_bond.atom_id_2
13184_chem_comp_bond.value_order
13185_chem_comp_bond.pdbx_aromatic_flag
13186_chem_comp_bond.pdbx_stereo_config
13187_chem_comp_bond.pdbx_ordinal
13188SF4 FE1 S2 SING N N 1
13189SF4 FE1 S3 SING N N 2
13190SF4 FE1 S4 SING N N 3
13191SF4 FE2 S1 SING N N 4
13192SF4 FE2 S3 SING N N 5
13193SF4 FE2 S4 SING N N 6
13194SF4 FE3 S1 SING N N 7
13195SF4 FE3 S2 SING N N 8
13196SF4 FE3 S4 SING N N 9
13197SF4 FE4 S1 SING N N 10
13198SF4 FE4 S2 SING N N 11
13199SF4 FE4 S3 SING N N 12
13200#
13201loop_
13202_pdbx_chem_comp_descriptor.comp_id
13203_pdbx_chem_comp_descriptor.type
13204_pdbx_chem_comp_descriptor.program
13205_pdbx_chem_comp_descriptor.program_version
13206_pdbx_chem_comp_descriptor.descriptor
13207SF4 InChI InChI 1.02b "InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4"
13208SF4 InChIKey InChI 1.02b LJBDFODJNLIPKO-VKOJMFJBAC
13209SF4 SMILES_CANONICAL CACTVS 3.341 "S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25"
13210SF4 SMILES CACTVS 3.341 "S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25"
13211SF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45"
13212SF4 SMILES "OpenEye OEToolkits" 1.5.0 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45"
13213#
13214loop_
13215_pdbx_chem_comp_audit.comp_id
13216_pdbx_chem_comp_audit.action_type
13217_pdbx_chem_comp_audit.date
13218_pdbx_chem_comp_audit.processing_site
13219SF4 "Create component" 1999-07-08 EBI
13220#
13221
13222
13223data_0MK
13224#
13225_chem_comp.id 0MK
13226_chem_comp.name L-ribopyranose
13227_chem_comp.type "L-saccharide, beta linking"
13228_chem_comp.pdbx_type ATOMS
13229_chem_comp.formula "C5 H10 O5"
13230_chem_comp.mon_nstd_parent_comp_id ?
13231_chem_comp.pdbx_synonyms ?
13232_chem_comp.pdbx_formal_charge 0
13233_chem_comp.pdbx_initial_date 2012-03-01
13234_chem_comp.pdbx_modified_date 2019-12-09
13235_chem_comp.pdbx_ambiguous_flag N
13236_chem_comp.pdbx_release_status REL
13237_chem_comp.pdbx_replaced_by ?
13238_chem_comp.pdbx_replaces ?
13239_chem_comp.formula_weight 150.130
13240_chem_comp.one_letter_code ?
13241_chem_comp.three_letter_code 0MK
13242_chem_comp.pdbx_model_coordinates_details ?
13243_chem_comp.pdbx_model_coordinates_missing_flag N
13244_chem_comp.pdbx_ideal_coordinates_details Corina
13245_chem_comp.pdbx_ideal_coordinates_missing_flag N
13246_chem_comp.pdbx_model_coordinates_db_code 4DUX
13247_chem_comp.pdbx_subcomponent_list ?
13248_chem_comp.pdbx_processing_site RCSB
13249#
13250loop_
13251_chem_comp_atom.comp_id
13252_chem_comp_atom.atom_id
13253_chem_comp_atom.alt_atom_id
13254_chem_comp_atom.type_symbol
13255_chem_comp_atom.charge
13256_chem_comp_atom.pdbx_align
13257_chem_comp_atom.pdbx_aromatic_flag
13258_chem_comp_atom.pdbx_leaving_atom_flag
13259_chem_comp_atom.pdbx_stereo_config
13260_chem_comp_atom.model_Cartn_x
13261_chem_comp_atom.model_Cartn_y
13262_chem_comp_atom.model_Cartn_z
13263_chem_comp_atom.pdbx_model_Cartn_x_ideal
13264_chem_comp_atom.pdbx_model_Cartn_y_ideal
13265_chem_comp_atom.pdbx_model_Cartn_z_ideal
13266_chem_comp_atom.pdbx_component_atom_id
13267_chem_comp_atom.pdbx_component_comp_id
13268_chem_comp_atom.pdbx_ordinal
132690MK C1 C1 C 0 1 N N S -10.353 -28.698 -26.090 -1.251 -0.532 0.302 C1 0MK 1
132700MK C2 C2 C 0 1 N N S -9.271 -29.482 -26.831 -0.814 0.652 -0.565 C2 0MK 2
132710MK C3 C3 C 0 1 N N S -9.918 -30.204 -28.012 0.661 0.959 -0.289 C3 0MK 3
132720MK C4 C4 C 0 1 N N S -10.540 -29.157 -28.925 1.493 -0.298 -0.561 C4 0MK 4
132730MK C5 C5 C 0 1 N N N -11.607 -28.425 -28.127 0.966 -1.446 0.306 C5 0MK 5
132740MK O1 O1 O 0 1 N Y N -9.771 -27.951 -25.022 -2.611 -0.860 0.009 O1 0MK 6
132750MK O2 O2 O 0 1 N N N -8.604 -30.417 -25.968 -1.608 1.797 -0.245 O2 0MK 7
132760MK O3 O3 O 0 1 N N N -10.959 -31.046 -27.508 0.821 1.352 1.076 O3 0MK 8
132770MK O4 O4 O 0 1 N N N -11.102 -29.752 -30.103 2.861 -0.045 -0.237 O4 0MK 9
132780MK O5 O5 O 0 1 N N N -10.972 -27.798 -27.005 -0.418 -1.659 0.022 O5 0MK 10
132790MK H1 H1 H 0 1 N N N -11.095 -29.407 -25.695 -1.160 -0.265 1.355 H1 0MK 11
132800MK H2 H2 H 0 1 N N N -8.538 -28.764 -27.228 -0.944 0.401 -1.617 H2 0MK 12
132810MK H3 H3 H 0 1 N N N -9.161 -30.784 -28.561 0.994 1.766 -0.942 H3 0MK 13
132820MK H4 H4 H 0 1 N N N -9.760 -28.435 -29.210 1.410 -0.569 -1.613 H4 0MK 14
132830MK H5 H5 H 0 1 N N N -12.087 -27.662 -28.758 1.527 -2.354 0.085 H5 0MK 15
132840MK H6 H6 H 0 1 N N N -12.365 -29.140 -27.775 1.086 -1.191 1.359 H6 0MK 16
132850MK H7 H7 H 0 1 N Y N -9.356 -28.546 -24.408 -2.955 -1.604 0.522 H7 0MK 17
132860MK H8 H8 H 0 1 N Y N -8.208 -29.951 -25.241 -2.555 1.671 -0.391 H8 0MK 18
132870MK H9 H9 H 0 1 N Y N -10.584 -31.705 -26.936 1.732 1.562 1.321 H9 0MK 19
132880MK H10 H10 H 0 1 N Y N -10.420 -30.203 -30.586 3.446 -0.802 -0.381 H10 0MK 20
13289#
13290loop_
13291_chem_comp_bond.comp_id
13292_chem_comp_bond.atom_id_1
13293_chem_comp_bond.atom_id_2
13294_chem_comp_bond.value_order
13295_chem_comp_bond.pdbx_aromatic_flag
13296_chem_comp_bond.pdbx_stereo_config
13297_chem_comp_bond.pdbx_ordinal
132980MK O4 C4 SING N N 1
132990MK C4 C5 SING N N 2
133000MK C4 C3 SING N N 3
133010MK C5 O5 SING N N 4
133020MK C3 O3 SING N N 5
133030MK C3 C2 SING N N 6
133040MK O5 C1 SING N N 7
133050MK C2 C1 SING N N 8
133060MK C2 O2 SING N N 9
133070MK C1 O1 SING N N 10
133080MK C1 H1 SING N N 11
133090MK C2 H2 SING N N 12
133100MK C3 H3 SING N N 13
133110MK C4 H4 SING N N 14
133120MK C5 H5 SING N N 15
133130MK C5 H6 SING N N 16
133140MK O1 H7 SING N N 17
133150MK O2 H8 SING N N 18
133160MK O3 H9 SING N N 19
133170MK O4 H10 SING N N 20
13318#
13319loop_
13320_pdbx_chem_comp_descriptor.comp_id
13321_pdbx_chem_comp_descriptor.type
13322_pdbx_chem_comp_descriptor.program
13323_pdbx_chem_comp_descriptor.program_version
13324_pdbx_chem_comp_descriptor.descriptor
133250MK SMILES ACDLabs 12.01 "C1(O)C(O)C(O)C(CO1)O"
133260MK InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1"
133270MK InChIKey InChI 1.03 SRBFZHDQGSBBOR-FCAWWPLPSA-N
133280MK SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O"
133290MK SMILES CACTVS 3.385 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
133300MK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O"
133310MK SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C(O1)O)O)O)O"
13332#
13333loop_
13334_pdbx_chem_comp_identifier.comp_id
13335_pdbx_chem_comp_identifier.type
13336_pdbx_chem_comp_identifier.program
13337_pdbx_chem_comp_identifier.program_version
13338_pdbx_chem_comp_identifier.identifier
133390MK "SYSTEMATIC NAME" ACDLabs 12.01 beta-L-ribopyranose
133400MK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S)-oxane-2,3,4,5-tetrol"
133410MK "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRibpb
133420MK "COMMON NAME" GMML 1.0 b-L-ribopyranose
133430MK "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Ribp
133440MK "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rib
13345#
13346loop_
13347_pdbx_chem_comp_feature.comp_id
13348_pdbx_chem_comp_feature.source
13349_pdbx_chem_comp_feature.type
13350_pdbx_chem_comp_feature.value
133510MK PDB "CARBOHYDRATE ISOMER" L
133520MK PDB "CARBOHYDRATE RING" pyranose
133530MK PDB "CARBOHYDRATE ANOMER" beta
13354#
13355loop_
13356_pdbx_chem_comp_audit.comp_id
13357_pdbx_chem_comp_audit.action_type
13358_pdbx_chem_comp_audit.date
13359_pdbx_chem_comp_audit.processing_site
133600MK "Create component" 2012-03-01 RCSB
133610MK "Initial release" 2013-03-20 RCSB
133620MK "Other modification" 2019-08-12 RCSB
133630MK "Other modification" 2019-12-19 RCSB
13364#
13365
13366
13367data_IDR
13368#
13369_chem_comp.id IDR
13370_chem_comp.name "L-IDURONIC ACID"
13371_chem_comp.type "L-saccharide, alpha linking"
13372_chem_comp.pdbx_type ATOMS
13373_chem_comp.formula "C6 H10 O7"
13374_chem_comp.mon_nstd_parent_comp_id ?
13375_chem_comp.pdbx_synonyms ?
13376_chem_comp.pdbx_formal_charge 0
13377_chem_comp.pdbx_initial_date 2000-12-12
13378_chem_comp.pdbx_modified_date 2019-12-09
13379_chem_comp.pdbx_ambiguous_flag N
13380_chem_comp.pdbx_release_status REL
13381_chem_comp.pdbx_replaced_by ?
13382_chem_comp.pdbx_replaces ?
13383_chem_comp.formula_weight 194.139
13384_chem_comp.one_letter_code ?
13385_chem_comp.three_letter_code IDR
13386_chem_comp.pdbx_model_coordinates_details ?
13387_chem_comp.pdbx_model_coordinates_missing_flag N
13388_chem_comp.pdbx_ideal_coordinates_details ?
13389_chem_comp.pdbx_ideal_coordinates_missing_flag N
13390_chem_comp.pdbx_model_coordinates_db_code 1HM2
13391_chem_comp.pdbx_subcomponent_list ?
13392_chem_comp.pdbx_processing_site RCSB
13393#
13394loop_
13395_chem_comp_atom.comp_id
13396_chem_comp_atom.atom_id
13397_chem_comp_atom.alt_atom_id
13398_chem_comp_atom.type_symbol
13399_chem_comp_atom.charge
13400_chem_comp_atom.pdbx_align
13401_chem_comp_atom.pdbx_aromatic_flag
13402_chem_comp_atom.pdbx_leaving_atom_flag
13403_chem_comp_atom.pdbx_stereo_config
13404_chem_comp_atom.model_Cartn_x
13405_chem_comp_atom.model_Cartn_y
13406_chem_comp_atom.model_Cartn_z
13407_chem_comp_atom.pdbx_model_Cartn_x_ideal
13408_chem_comp_atom.pdbx_model_Cartn_y_ideal
13409_chem_comp_atom.pdbx_model_Cartn_z_ideal
13410_chem_comp_atom.pdbx_component_atom_id
13411_chem_comp_atom.pdbx_component_comp_id
13412_chem_comp_atom.pdbx_ordinal
13413IDR C1 C1 C 0 1 N N R 28.213 27.720 47.496 1.030 -0.832 1.240 C1 IDR 1
13414IDR C2 C2 C 0 1 N N R 27.839 27.042 48.823 -0.227 -0.371 1.979 C2 IDR 2
13415IDR C3 C3 C 0 1 N N S 27.031 27.922 49.777 -0.728 0.932 1.352 C3 IDR 3
13416IDR C4 C4 C 0 1 N N S 26.024 28.918 49.133 -0.902 0.715 -0.155 C4 IDR 4
13417IDR C5 C5 C 0 1 N N R 26.670 29.628 47.962 0.406 0.172 -0.734 C5 IDR 5
13418IDR C6 C6 C 0 1 N N N 25.690 30.611 47.344 0.254 -0.013 -2.222 C6 IDR 6
13419IDR O1 O1 O 0 1 N Y N 29.505 28.399 47.628 2.030 0.185 1.324 O1 IDR 7
13420IDR O2 O2 O 0 1 N N N 26.977 25.929 48.324 -1.241 -1.373 1.873 O2 IDR 8
13421IDR O3 O3 O 0 1 N N N 27.965 28.631 50.704 0.222 1.975 1.579 O3 IDR 9
13422IDR O4 O4 O 0 1 N N N 24.735 28.322 48.834 -1.953 -0.224 -0.386 O4 IDR 10
13423IDR O5 O5 O 0 1 N N N 27.095 28.601 46.966 0.719 -1.080 -0.129 O5 IDR 11
13424IDR O6A O6A O 0 1 N N N 26.075 31.112 46.265 0.400 -1.108 -2.712 O6A IDR 12
13425IDR O6B O6B O 0 1 N N N 24.644 30.794 48.017 -0.042 1.037 -3.003 O6B IDR 13
13426IDR H1 H1 H 0 1 N N N 28.340 26.938 46.710 1.404 -1.747 1.698 H1 IDR 14
13427IDR H2 H2 H 0 1 N N N 28.736 26.759 49.420 0.009 -0.202 3.030 H2 IDR 15
13428IDR H3 H3 H 0 1 N N N 26.366 27.214 50.325 -1.685 1.208 1.794 H3 IDR 16
13429IDR H4 H4 H 0 1 N N N 25.775 29.697 49.890 -1.148 1.662 -0.634 H4 IDR 17
13430IDR H5 H5 H 0 1 N N N 27.560 30.205 48.302 1.210 0.881 -0.538 H5 IDR 18
13431IDR HO1 HO1 H 0 1 N Y N 29.736 28.818 46.807 2.804 -0.144 0.848 HO1 IDR 19
13432IDR HO2 HO2 H 0 1 N Y N 26.745 25.509 49.144 -0.885 -2.175 2.279 HO2 IDR 20
13433IDR HO3 HO3 H 0 1 N Y N 27.462 29.177 51.296 0.300 2.077 2.538 HO3 IDR 21
13434IDR HO4 HO4 H 0 1 N Y N 24.120 28.930 48.440 -2.023 -0.335 -1.344 HO4 IDR 22
13435IDR HOB HOB H 0 1 N N N 24.031 31.408 47.630 -0.140 0.917 -3.958 HOB IDR 23
13436#
13437loop_
13438_chem_comp_bond.comp_id
13439_chem_comp_bond.atom_id_1
13440_chem_comp_bond.atom_id_2
13441_chem_comp_bond.value_order
13442_chem_comp_bond.pdbx_aromatic_flag
13443_chem_comp_bond.pdbx_stereo_config
13444_chem_comp_bond.pdbx_ordinal
13445IDR C1 C2 SING N N 1
13446IDR C1 O1 SING N N 2
13447IDR C1 O5 SING N N 3
13448IDR C1 H1 SING N N 4
13449IDR C2 C3 SING N N 5
13450IDR C2 O2 SING N N 6
13451IDR C2 H2 SING N N 7
13452IDR C3 C4 SING N N 8
13453IDR C3 O3 SING N N 9
13454IDR C3 H3 SING N N 10
13455IDR C4 C5 SING N N 11
13456IDR C4 O4 SING N N 12
13457IDR C4 H4 SING N N 13
13458IDR C5 C6 SING N N 14
13459IDR C5 O5 SING N N 15
13460IDR C5 H5 SING N N 16
13461IDR C6 O6A DOUB N N 17
13462IDR C6 O6B SING N N 18
13463IDR O1 HO1 SING N N 19
13464IDR O2 HO2 SING N N 20
13465IDR O3 HO3 SING N N 21
13466IDR O4 HO4 SING N N 22
13467IDR O6B HOB SING N N 23
13468#
13469loop_
13470_pdbx_chem_comp_descriptor.comp_id
13471_pdbx_chem_comp_descriptor.type
13472_pdbx_chem_comp_descriptor.program
13473_pdbx_chem_comp_descriptor.program_version
13474_pdbx_chem_comp_descriptor.descriptor
13475IDR SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O"
13476IDR SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"
13477IDR SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O"
13478IDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O"
13479IDR SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O"
13480IDR InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1"
13481IDR InChIKey InChI 1.03 AEMOLEFTQBMNLQ-VCSGLWQLSA-N
13482#
13483loop_
13484_pdbx_chem_comp_identifier.comp_id
13485_pdbx_chem_comp_identifier.type
13486_pdbx_chem_comp_identifier.program
13487_pdbx_chem_comp_identifier.program_version
13488_pdbx_chem_comp_identifier.identifier
13489IDR "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-L-idopyranuronic acid"
13490IDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid"
13491IDR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LIdopAa
13492IDR "COMMON NAME" GMML 1.0 "a-L-idopyranuronic acid"
13493IDR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-IdopA
13494IDR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 IdoA
13495#
13496loop_
13497_pdbx_chem_comp_feature.comp_id
13498_pdbx_chem_comp_feature.source
13499_pdbx_chem_comp_feature.type
13500_pdbx_chem_comp_feature.value
13501IDR PDB "CARBOHYDRATE ISOMER" L
13502IDR PDB "CARBOHYDRATE RING" pyranose
13503IDR PDB "CARBOHYDRATE ANOMER" alpha
13504#
13505loop_
13506_pdbx_chem_comp_audit.comp_id
13507_pdbx_chem_comp_audit.action_type
13508_pdbx_chem_comp_audit.date
13509_pdbx_chem_comp_audit.processing_site
13510IDR "Create component" 2000-12-12 RCSB
13511IDR "Modify descriptor" 2011-06-04 RCSB
13512IDR "Other modification" 2019-08-12 RCSB
13513IDR "Other modification" 2019-12-19 RCSB
13514#
13515
13516
13517data_TRP_LEO2
13518#
13519_chem_comp.id TRP_LEO2
13520_chem_comp.name "L-TRYPTOPHAN C-TERMINAL DEPROTONATED FRAGMENT"
13521_chem_comp.type "L-PEPTIDE LINKING"
13522_chem_comp.pdbx_type ATOMP
13523_chem_comp.formula "C11 H10 N2 O2"
13524_chem_comp.mon_nstd_parent_comp_id TRP
13525_chem_comp.pdbx_synonyms ?
13526_chem_comp.pdbx_formal_charge -2
13527_chem_comp.pdbx_initial_date 2006-12-20
13528_chem_comp.pdbx_modified_date 2008-04-15
13529_chem_comp.pdbx_ambiguous_flag N
13530_chem_comp.pdbx_release_status REL
13531_chem_comp.pdbx_replaced_by ?
13532_chem_comp.pdbx_replaces ?
13533_chem_comp.formula_weight 202.209
13534_chem_comp.one_letter_code W
13535_chem_comp.three_letter_code TRP
13536_chem_comp.pdbx_model_coordinates_details ?
13537_chem_comp.pdbx_model_coordinates_missing_flag N
13538_chem_comp.pdbx_ideal_coordinates_details Corina
13539_chem_comp.pdbx_ideal_coordinates_missing_flag N
13540_chem_comp.pdbx_model_coordinates_db_code ?
13541_chem_comp.pdbx_processing_site ?
13542#
13543loop_
13544_chem_comp_atom.comp_id
13545_chem_comp_atom.atom_id
13546_chem_comp_atom.alt_atom_id
13547_chem_comp_atom.type_symbol
13548_chem_comp_atom.charge
13549_chem_comp_atom.pdbx_align
13550_chem_comp_atom.pdbx_aromatic_flag
13551_chem_comp_atom.pdbx_leaving_atom_flag
13552_chem_comp_atom.pdbx_stereo_config
13553_chem_comp_atom.model_Cartn_x
13554_chem_comp_atom.model_Cartn_y
13555_chem_comp_atom.model_Cartn_z
13556_chem_comp_atom.pdbx_model_Cartn_x_ideal
13557_chem_comp_atom.pdbx_model_Cartn_y_ideal
13558_chem_comp_atom.pdbx_model_Cartn_z_ideal
13559_chem_comp_atom.pdbx_ordinal
13560TRP_LEO2 N N N -1 1 N N N 74.708 60.512 32.843 1.418 1.202 0.924 1
13561TRP_LEO2 CA CA C 0 1 N N S 74.400 61.735 32.114 2.008 -0.058 0.454 2
13562TRP_LEO2 C C C 0 1 N N N 73.588 61.411 30.840 3.450 0.171 0.080 3
13563TRP_LEO2 O O O 0 1 N N N 72.939 62.292 30.277 4.175 -0.779 -0.161 4
13564TRP_LEO2 CB CB C 0 1 N N N 75.684 62.473 31.706 1.237 -0.557 -0.769 5
13565TRP_LEO2 CG CG C 0 1 Y N N 76.675 62.727 32.832 -0.174 -0.903 -0.367 6
13566TRP_LEO2 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 -0.632 -2.118 -0.025 7
13567TRP_LEO2 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -1.304 0.024 -0.268 8
13568TRP_LEO2 NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 -1.965 -2.045 0.278 9
13569TRP_LEO2 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 -2.406 -0.748 0.140 10
13570TRP_LEO2 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.457 1.395 -0.486 11
13571TRP_LEO2 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 -3.641 -0.132 0.321 12
13572TRP_LEO2 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.678 1.979 -0.303 13
13573TRP_LEO2 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -3.769 1.221 0.101 14
13574TRP_LEO2 OXT OXT O -1 1 N Y N 73.495 60.470 30.438 3.891 1.306 0.019 15
13575TRP_LEO2 H H H 0 1 N N N 74.779 59.749 32.200 1.457 1.910 0.206 16
13576TRP_LEO2 HA HA H 0 1 N N N 73.809 62.379 32.782 1.952 -0.803 1.248 17
13577TRP_LEO2 HB2 1HB H 0 1 N N N 76.193 61.859 30.948 1.217 0.223 -1.529 18
13578TRP_LEO2 HB3 2HB H 0 1 N N N 75.368 63.463 31.346 1.727 -1.444 -1.171 19
13579TRP_LEO2 HD1 HD1 H 0 1 N N N 78.056 61.069 32.634 -0.038 -3.019 0.004 20
13580TRP_LEO2 HE1 HE1 H 0 1 N N N 79.224 62.116 34.675 -2.515 -2.795 0.553 21
13581TRP_LEO2 HE3 HE3 H 0 1 N N N 74.951 65.068 33.323 -0.612 1.991 -0.799 22
13582TRP_LEO2 HZ2 HZ2 H 0 1 N N N 78.858 64.340 36.363 -4.496 -0.714 0.633 23
13583TRP_LEO2 HZ3 HZ3 H 0 1 N N N 75.419 66.625 35.197 -2.795 3.040 -0.472 24
13584TRP_LEO2 HH2 HH2 H 0 1 N N N 77.351 66.257 36.692 -4.728 1.697 0.242 25
13585#
13586loop_
13587_chem_comp_bond.comp_id
13588_chem_comp_bond.atom_id_1
13589_chem_comp_bond.atom_id_2
13590_chem_comp_bond.value_order
13591_chem_comp_bond.pdbx_aromatic_flag
13592_chem_comp_bond.pdbx_stereo_config
13593_chem_comp_bond.pdbx_ordinal
13594TRP_LEO2 N CA SING N N 1
13595TRP_LEO2 N H SING N N 2
13596TRP_LEO2 CA C SING N N 3
13597TRP_LEO2 CA CB SING N N 4
13598TRP_LEO2 CA HA SING N N 5
13599TRP_LEO2 C O DOUB N N 6
13600TRP_LEO2 C OXT SING N N 7
13601TRP_LEO2 CB CG SING N N 8
13602TRP_LEO2 CB HB2 SING N N 9
13603TRP_LEO2 CB HB3 SING N N 10
13604TRP_LEO2 CG CD1 DOUB Y N 11
13605TRP_LEO2 CG CD2 SING Y N 12
13606TRP_LEO2 CD1 NE1 SING Y N 13
13607TRP_LEO2 CD1 HD1 SING N N 14
13608TRP_LEO2 CD2 CE2 DOUB Y N 15
13609TRP_LEO2 CD2 CE3 SING Y N 16
13610TRP_LEO2 NE1 CE2 SING Y N 17
13611TRP_LEO2 NE1 HE1 SING N N 18
13612TRP_LEO2 CE2 CZ2 SING Y N 19
13613TRP_LEO2 CE3 CZ3 DOUB Y N 20
13614TRP_LEO2 CE3 HE3 SING N N 21
13615TRP_LEO2 CZ2 CH2 DOUB Y N 22
13616TRP_LEO2 CZ2 HZ2 SING N N 23
13617TRP_LEO2 CZ3 CH2 SING Y N 24
13618TRP_LEO2 CZ3 HZ3 SING N N 25
13619TRP_LEO2 CH2 HH2 SING N N 26
13620#
13621loop_
13622_pdbx_chem_comp_descriptor.comp_id
13623_pdbx_chem_comp_descriptor.type
13624_pdbx_chem_comp_descriptor.program
13625_pdbx_chem_comp_descriptor.program_version
13626_pdbx_chem_comp_descriptor.descriptor
13627TRP_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])Cc2c1ccccc1nc2
13628TRP_LEO2 InChI InChI 1.01 InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,12-13H,5H2,(H,14,15)/q-1/p-1/t9-/m0/s1
13629TRP_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
13630TRP_LEO2 SMILES CACTVS 3.341 [NH-][CH](Cc1c[nH]c2ccccc12)C([O-])=O
13631TRP_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)[O-])[NH-]
13632TRP_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[NH-]
13633#
13634loop_
13635_pdbx_chem_comp_identifier.comp_id
13636_pdbx_chem_comp_identifier.type
13637_pdbx_chem_comp_identifier.program
13638_pdbx_chem_comp_identifier.program_version
13639_pdbx_chem_comp_identifier.identifier
13640TRP_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-(1H-indol-3-yl)propanoate
13641TRP_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-(1H-indol-3-yl)propanoate
13642#
13643
13644
13645data_NDG
13646#
13647_chem_comp.id NDG
13648_chem_comp.name "2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE"
13649_chem_comp.type "D-saccharide, alpha linking"
13650_chem_comp.pdbx_type ATOMS
13651_chem_comp.formula "C8 H15 N O6"
13652_chem_comp.mon_nstd_parent_comp_id ?
13653_chem_comp.pdbx_synonyms ?
13654_chem_comp.pdbx_formal_charge 0
13655_chem_comp.pdbx_initial_date 2002-07-02
13656_chem_comp.pdbx_modified_date 2019-12-09
13657_chem_comp.pdbx_ambiguous_flag N
13658_chem_comp.pdbx_release_status REL
13659_chem_comp.pdbx_replaced_by ?
13660_chem_comp.pdbx_replaces ?
13661_chem_comp.formula_weight 221.208
13662_chem_comp.one_letter_code ?
13663_chem_comp.three_letter_code NDG
13664_chem_comp.pdbx_model_coordinates_details ?
13665_chem_comp.pdbx_model_coordinates_missing_flag N
13666_chem_comp.pdbx_ideal_coordinates_details Corina
13667_chem_comp.pdbx_ideal_coordinates_missing_flag N
13668_chem_comp.pdbx_model_coordinates_db_code 1H15
13669_chem_comp.pdbx_subcomponent_list ?
13670_chem_comp.pdbx_processing_site EBI
13671#
13672loop_
13673_chem_comp_atom.comp_id
13674_chem_comp_atom.atom_id
13675_chem_comp_atom.alt_atom_id
13676_chem_comp_atom.type_symbol
13677_chem_comp_atom.charge
13678_chem_comp_atom.pdbx_align
13679_chem_comp_atom.pdbx_aromatic_flag
13680_chem_comp_atom.pdbx_leaving_atom_flag
13681_chem_comp_atom.pdbx_stereo_config
13682_chem_comp_atom.model_Cartn_x
13683_chem_comp_atom.model_Cartn_y
13684_chem_comp_atom.model_Cartn_z
13685_chem_comp_atom.pdbx_model_Cartn_x_ideal
13686_chem_comp_atom.pdbx_model_Cartn_y_ideal
13687_chem_comp_atom.pdbx_model_Cartn_z_ideal
13688_chem_comp_atom.pdbx_component_atom_id
13689_chem_comp_atom.pdbx_component_comp_id
13690_chem_comp_atom.pdbx_ordinal
13691NDG C1 C1 C 0 1 N N S 72.354 19.046 10.329 -0.207 1.202 0.140 C1 NDG 1
13692NDG C2 C2 C 0 1 N N R 72.696 20.147 11.366 -0.859 -0.132 -0.234 C2 NDG 2
13693NDG C3 C3 C 0 1 N N R 72.987 19.557 12.755 0.010 -1.280 0.290 C3 NDG 3
13694NDG C4 C4 C 0 1 N N S 72.260 18.220 12.969 1.422 -1.141 -0.287 C4 NDG 4
13695NDG C5 C5 C 0 1 N N R 70.961 18.152 12.153 1.986 0.231 0.088 C5 NDG 5
13696NDG C6 C6 C 0 1 N N N 69.953 19.240 12.490 3.372 0.401 -0.535 C6 NDG 6
13697NDG C7 C7 C 0 1 N N N 74.312 21.932 11.648 -3.250 0.333 -0.261 C7 NDG 7
13698NDG C8 C8 C 0 1 N N N 75.538 21.656 12.509 -4.621 0.252 0.360 C8 NDG 8
13699NDG O O O 0 1 N N N 71.223 18.223 10.721 1.115 1.253 -0.402 O NDG 9
13700NDG O3 O3 O 0 1 N N N 72.578 20.483 13.754 -0.553 -2.529 -0.117 O3 NDG 10
13701NDG O4 O4 O 0 1 N N N 73.111 17.141 12.603 2.260 -2.165 0.252 O4 NDG 11
13702NDG O6 O6 O 0 1 N N N 68.632 18.836 12.161 3.947 1.632 -0.090 O6 NDG 12
13703NDG O7 O7 O 0 1 N N N 73.803 23.055 11.651 -3.100 0.890 -1.328 O7 NDG 13
13704NDG N2 N2 N 0 1 N N N 73.839 20.926 10.913 -2.191 -0.212 0.370 N2 NDG 14
13705NDG O1L O1L O 0 1 N Y N 73.449 18.223 10.087 -0.144 1.320 1.562 O1L NDG 15
13706NDG H1 H1 H 0 1 N N N 72.079 19.585 9.410 -0.799 2.022 -0.268 H1 NDG 16
13707NDG H2 H2 H 0 1 N N N 71.815 20.800 11.455 -0.944 -0.205 -1.318 H2 NDG 17
13708NDG H3 H3 H 0 1 N N N 74.069 19.369 12.826 0.054 -1.236 1.378 H3 NDG 18
13709NDG H4 H4 H 0 1 N N N 72.001 18.143 14.035 1.383 -1.235 -1.372 H4 NDG 19
13710NDG H5 H5 H 0 1 N N N 70.525 17.181 12.429 2.062 0.309 1.173 H5 NDG 20
13711NDG H6C1 H6C1 H 0 0 N N N 70.003 19.450 13.569 4.011 -0.428 -0.231 H6C1 NDG 21
13712NDG H6C2 H6C2 H 0 0 N N N 70.200 20.138 11.904 3.284 0.413 -1.621 H6C2 NDG 22
13713NDG H8C1 H8C1 H 0 0 N N N 76.429 21.589 11.868 -5.119 -0.657 0.022 H8C1 NDG 23
13714NDG H8C2 H8C2 H 0 0 N N N 75.668 22.473 13.234 -4.528 0.233 1.446 H8C2 NDG 24
13715NDG H8C3 H8C3 H 0 0 N N N 75.402 20.706 13.047 -5.208 1.120 0.061 H8C3 NDG 25
13716NDG HB HB H 0 1 N Y N 72.487 20.033 14.586 -0.052 -3.301 0.181 HB NDG 26
13717NDG HC HC H 0 1 N Y N 73.301 17.188 11.673 3.172 -2.138 -0.071 HC NDG 27
13718NDG H6 H6 H 0 1 N Y N 68.121 18.746 12.956 4.829 1.806 -0.447 H6 NDG 28
13719NDG HA HA H 0 1 N N N 74.274 20.704 10.041 -2.312 -0.657 1.223 HA NDG 29
13720NDG H1L H1L H 0 1 N Y N 73.505 18.035 9.157 0.258 2.143 1.871 H1L NDG 30
13721#
13722loop_
13723_chem_comp_bond.comp_id
13724_chem_comp_bond.atom_id_1
13725_chem_comp_bond.atom_id_2
13726_chem_comp_bond.value_order
13727_chem_comp_bond.pdbx_aromatic_flag
13728_chem_comp_bond.pdbx_stereo_config
13729_chem_comp_bond.pdbx_ordinal
13730NDG C1 C2 SING N N 1
13731NDG C1 O SING N N 2
13732NDG C1 O1L SING N N 3
13733NDG C1 H1 SING N N 4
13734NDG C2 C3 SING N N 5
13735NDG C2 N2 SING N N 6
13736NDG C2 H2 SING N N 7
13737NDG C3 C4 SING N N 8
13738NDG C3 O3 SING N N 9
13739NDG C3 H3 SING N N 10
13740NDG C4 C5 SING N N 11
13741NDG C4 O4 SING N N 12
13742NDG C4 H4 SING N N 13
13743NDG C5 C6 SING N N 14
13744NDG C5 O SING N N 15
13745NDG C5 H5 SING N N 16
13746NDG C6 O6 SING N N 17
13747NDG C6 H6C1 SING N N 18
13748NDG C6 H6C2 SING N N 19
13749NDG C7 C8 SING N N 20
13750NDG C7 O7 DOUB N N 21
13751NDG C7 N2 SING N N 22
13752NDG C8 H8C1 SING N N 23
13753NDG C8 H8C2 SING N N 24
13754NDG C8 H8C3 SING N N 25
13755NDG O3 HB SING N N 26
13756NDG O4 HC SING N N 27
13757NDG O6 H6 SING N N 28
13758NDG N2 HA SING N N 29
13759NDG O1L H1L SING N N 30
13760#
13761loop_
13762_pdbx_chem_comp_descriptor.comp_id
13763_pdbx_chem_comp_descriptor.type
13764_pdbx_chem_comp_descriptor.program
13765_pdbx_chem_comp_descriptor.program_version
13766_pdbx_chem_comp_descriptor.descriptor
13767NDG SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
13768NDG SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O"
13769NDG SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
13770NDG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O"
13771NDG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
13772NDG InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1"
13773NDG InChIKey InChI 1.03 OVRNDRQMDRJTHS-PVFLNQBWSA-N
13774#
13775loop_
13776_pdbx_chem_comp_identifier.comp_id
13777_pdbx_chem_comp_identifier.type
13778_pdbx_chem_comp_identifier.program
13779_pdbx_chem_comp_identifier.program_version
13780_pdbx_chem_comp_identifier.identifier
13781NDG "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-alpha-D-glucopyranose"
13782NDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide"
13783NDG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAca
13784NDG "COMMON NAME" GMML 1.0 N-acetyl-a-D-glucopyranosamine
13785NDG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpNAc
13786NDG "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc
13787#
13788loop_
13789_pdbx_chem_comp_feature.comp_id
13790_pdbx_chem_comp_feature.source
13791_pdbx_chem_comp_feature.type
13792_pdbx_chem_comp_feature.value
13793NDG PDB "CARBOHYDRATE ISOMER" D
13794NDG PDB "CARBOHYDRATE RING" pyranose
13795NDG PDB "CARBOHYDRATE ANOMER" alpha
13796#
13797loop_
13798_pdbx_chem_comp_audit.comp_id
13799_pdbx_chem_comp_audit.action_type
13800_pdbx_chem_comp_audit.date
13801_pdbx_chem_comp_audit.processing_site
13802NDG "Create component" 2002-07-02 EBI
13803NDG "Modify descriptor" 2011-06-04 RCSB
13804NDG "Other modification" 2019-08-12 RCSB
13805NDG "Other modification" 2019-12-19 RCSB
13806#
13807
13808
13809data_BA
13810#
13811_chem_comp.id BA
13812_chem_comp.name "BARIUM ION"
13813_chem_comp.type NON-POLYMER
13814_chem_comp.pdbx_type HETAI
13815_chem_comp.formula Ba
13816_chem_comp.mon_nstd_parent_comp_id ?
13817_chem_comp.pdbx_synonyms ?
13818_chem_comp.pdbx_formal_charge 2
13819_chem_comp.pdbx_initial_date 1999-07-08
13820_chem_comp.pdbx_modified_date 2011-06-04
13821_chem_comp.pdbx_ambiguous_flag N
13822_chem_comp.pdbx_release_status REL
13823_chem_comp.pdbx_replaced_by ?
13824_chem_comp.pdbx_replaces ?
13825_chem_comp.formula_weight 137.327
13826_chem_comp.one_letter_code ?
13827_chem_comp.three_letter_code BA
13828_chem_comp.pdbx_model_coordinates_details ?
13829_chem_comp.pdbx_model_coordinates_missing_flag N
13830_chem_comp.pdbx_ideal_coordinates_details ?
13831_chem_comp.pdbx_ideal_coordinates_missing_flag N
13832_chem_comp.pdbx_model_coordinates_db_code ?
13833_chem_comp.pdbx_subcomponent_list ?
13834_chem_comp.pdbx_processing_site RCSB
13835#
13836_chem_comp_atom.comp_id BA
13837_chem_comp_atom.atom_id BA
13838_chem_comp_atom.alt_atom_id BA
13839_chem_comp_atom.type_symbol BA
13840_chem_comp_atom.charge 2
13841_chem_comp_atom.pdbx_align 0
13842_chem_comp_atom.pdbx_aromatic_flag N
13843_chem_comp_atom.pdbx_leaving_atom_flag N
13844_chem_comp_atom.pdbx_stereo_config N
13845_chem_comp_atom.model_Cartn_x 0.000
13846_chem_comp_atom.model_Cartn_y 0.000
13847_chem_comp_atom.model_Cartn_z 0.000
13848_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
13849_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
13850_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
13851_chem_comp_atom.pdbx_component_atom_id BA
13852_chem_comp_atom.pdbx_component_comp_id BA
13853_chem_comp_atom.pdbx_ordinal 1
13854#
13855loop_
13856_pdbx_chem_comp_descriptor.comp_id
13857_pdbx_chem_comp_descriptor.type
13858_pdbx_chem_comp_descriptor.program
13859_pdbx_chem_comp_descriptor.program_version
13860_pdbx_chem_comp_descriptor.descriptor
13861BA SMILES ACDLabs 10.04 "[Ba+2]"
13862BA SMILES_CANONICAL CACTVS 3.341 "[Ba++]"
13863BA SMILES CACTVS 3.341 "[Ba++]"
13864BA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Ba+2]"
13865BA SMILES "OpenEye OEToolkits" 1.5.0 "[Ba+2]"
13866BA InChI InChI 1.03 InChI=1S/Ba/q+2
13867BA InChIKey InChI 1.03 XDFCIPNJCBUZJN-UHFFFAOYSA-N
13868#
13869loop_
13870_pdbx_chem_comp_identifier.comp_id
13871_pdbx_chem_comp_identifier.type
13872_pdbx_chem_comp_identifier.program
13873_pdbx_chem_comp_identifier.program_version
13874_pdbx_chem_comp_identifier.identifier
13875BA "SYSTEMATIC NAME" ACDLabs 10.04 barium
13876BA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "barium(+2) cation"
13877#
13878loop_
13879_pdbx_chem_comp_audit.comp_id
13880_pdbx_chem_comp_audit.action_type
13881_pdbx_chem_comp_audit.date
13882_pdbx_chem_comp_audit.processing_site
13883BA "Create component" 1999-07-08 RCSB
13884BA "Modify descriptor" 2011-06-04 RCSB
13885#
13886
13887
13888data_GNG
13889#
13890_chem_comp.id GNG
13891_chem_comp.name "2'-DEOXY-GUANOSINE"
13892_chem_comp.type NON-POLYMER
13893_chem_comp.pdbx_type HETAIN
13894_chem_comp.formula "C10 H13 N5 O4"
13895_chem_comp.mon_nstd_parent_comp_id G
13896_chem_comp.pdbx_synonyms ?
13897_chem_comp.pdbx_formal_charge 0
13898_chem_comp.pdbx_initial_date 2003-02-13
13899_chem_comp.pdbx_modified_date 2011-06-04
13900_chem_comp.pdbx_ambiguous_flag N
13901_chem_comp.pdbx_release_status REL
13902_chem_comp.pdbx_replaced_by ?
13903_chem_comp.pdbx_replaces ?
13904_chem_comp.formula_weight 267.241
13905_chem_comp.one_letter_code ?
13906_chem_comp.three_letter_code GNG
13907_chem_comp.pdbx_model_coordinates_details ?
13908_chem_comp.pdbx_model_coordinates_missing_flag N
13909_chem_comp.pdbx_ideal_coordinates_details ?
13910_chem_comp.pdbx_ideal_coordinates_missing_flag N
13911_chem_comp.pdbx_model_coordinates_db_code 1NH3
13912_chem_comp.pdbx_subcomponent_list ?
13913_chem_comp.pdbx_processing_site RCSB
13914#
13915loop_
13916_chem_comp_atom.comp_id
13917_chem_comp_atom.atom_id
13918_chem_comp_atom.alt_atom_id
13919_chem_comp_atom.type_symbol
13920_chem_comp_atom.charge
13921_chem_comp_atom.pdbx_align
13922_chem_comp_atom.pdbx_aromatic_flag
13923_chem_comp_atom.pdbx_leaving_atom_flag
13924_chem_comp_atom.pdbx_stereo_config
13925_chem_comp_atom.model_Cartn_x
13926_chem_comp_atom.model_Cartn_y
13927_chem_comp_atom.model_Cartn_z
13928_chem_comp_atom.pdbx_model_Cartn_x_ideal
13929_chem_comp_atom.pdbx_model_Cartn_y_ideal
13930_chem_comp_atom.pdbx_model_Cartn_z_ideal
13931_chem_comp_atom.pdbx_component_atom_id
13932_chem_comp_atom.pdbx_component_comp_id
13933_chem_comp_atom.pdbx_ordinal
13934GNG "O5'" O5* O 0 1 N N N 117.235 -70.320 -4.555 -1.262 1.538 -4.849 "O5'" GNG 1
13935GNG "C5'" C5* C 0 1 N N N 116.006 -70.991 -4.266 -0.776 0.233 -4.528 "C5'" GNG 2
13936GNG "C4'" C4* C 0 1 N N R 115.102 -70.124 -3.412 0.245 0.335 -3.394 "C4'" GNG 3
13937GNG "O4'" O4* O 0 1 N N N 114.778 -68.883 -4.097 -0.385 0.786 -2.174 "O4'" GNG 4
13938GNG "C1'" C1* C 0 1 N N R 113.377 -68.796 -4.376 0.464 0.377 -1.089 "C1'" GNG 5
13939GNG N9 N9 N 0 1 Y N N 113.225 -68.433 -5.786 -0.350 0.036 0.080 N9 GNG 6
13940GNG C8 C8 C 0 1 Y N N 114.039 -68.843 -6.815 -1.630 -0.433 0.061 C8 GNG 7
13941GNG N7 N7 N 0 1 Y N N 113.634 -68.436 -7.987 -2.041 -0.626 1.281 N7 GNG 8
13942GNG C5 C5 C 0 1 Y N N 112.494 -67.700 -7.720 -1.051 -0.292 2.141 C5 GNG 9
13943GNG C4 C4 C 0 1 Y N N 112.229 -67.665 -6.360 0.032 0.131 1.382 C4 GNG 10
13944GNG N3 N3 N 0 1 N N N 111.217 -67.051 -5.718 1.174 0.534 2.025 N3 GNG 11
13945GNG C2 C2 C 0 1 N N N 110.406 -66.418 -6.566 1.248 0.508 3.382 C2 GNG 12
13946GNG N1 N1 N 0 1 N N N 110.585 -66.395 -7.931 0.246 0.113 4.137 N1 GNG 13
13947GNG C6 C6 C 0 1 N N N 111.618 -67.032 -8.609 -0.914 -0.294 3.601 C6 GNG 14
13948GNG O6 O6 O 0 1 N N N 111.674 -66.982 -9.844 -1.837 -0.657 4.314 O6 GNG 15
13949GNG N2 N2 N 0 1 N N N 109.332 -65.753 -6.108 2.408 0.913 3.986 N2 GNG 16
13950GNG "C2'" C2* C 0 1 N N N 112.814 -70.184 -4.125 1.249 -0.861 -1.559 "C2'" GNG 17
13951GNG "C3'" C3* C 0 1 N N S 113.760 -70.785 -3.105 0.791 -1.067 -3.024 "C3'" GNG 18
13952GNG "O3'" O3* O 0 1 N N N 113.301 -70.489 -1.785 1.895 -1.423 -3.858 "O3'" GNG 19
13953GNG "H5'" H5* H 0 1 N N N 117.801 -70.863 -5.090 -1.902 1.430 -5.566 "H5'" GNG 20
13954GNG "H5'1" 1H5* H 0 0 N N N 115.492 -71.328 -5.196 -0.301 -0.203 -5.406 "H5'1" GNG 21
13955GNG "H5'2" 2H5* H 0 0 N N N 116.181 -71.987 -3.798 -1.607 -0.396 -4.212 "H5'2" GNG 22
13956GNG "H4'" H4* H 0 1 N N N 115.673 -69.953 -2.469 1.061 1.002 -3.672 "H4'" GNG 23
13957GNG "H1'" H1* H 0 1 N N N 112.851 -68.039 -3.748 1.156 1.181 -0.836 "H1'" GNG 24
13958GNG H8 H8 H 0 1 N N N 114.950 -69.454 -6.708 -2.214 -0.616 -0.828 H8 GNG 25
13959GNG HN3 HN3 H 0 1 N N N 111.563 -66.420 -4.994 1.936 0.837 1.508 HN3 GNG 26
13960GNG HN21 1HN2 H 0 0 N N N 108.711 -65.268 -6.756 2.480 0.905 4.953 HN21 GNG 27
13961GNG HN22 2HN2 H 0 0 N N N 109.644 -65.084 -5.403 3.160 1.203 3.446 HN22 GNG 28
13962GNG "H2'1" 1H2* H 0 0 N N N 111.742 -70.195 -3.818 0.991 -1.730 -0.953 "H2'1" GNG 29
13963GNG "H2'2" 2H2* H 0 0 N N N 112.682 -70.798 -5.045 2.322 -0.671 -1.519 "H2'2" GNG 30
13964GNG "H3'" H3* H 0 1 N N N 113.831 -71.896 -3.158 0.003 -1.819 -3.083 "H3'" GNG 31
13965GNG H1 H1 H 0 1 N N N 112.466 -70.900 -1.594 2.244 -2.258 -3.519 H1 GNG 32
13966#
13967loop_
13968_chem_comp_bond.comp_id
13969_chem_comp_bond.atom_id_1
13970_chem_comp_bond.atom_id_2
13971_chem_comp_bond.value_order
13972_chem_comp_bond.pdbx_aromatic_flag
13973_chem_comp_bond.pdbx_stereo_config
13974_chem_comp_bond.pdbx_ordinal
13975GNG "O5'" "C5'" SING N N 1
13976GNG "O5'" "H5'" SING N N 2
13977GNG "C5'" "C4'" SING N N 3
13978GNG "C5'" "H5'1" SING N N 4
13979GNG "C5'" "H5'2" SING N N 5
13980GNG "C4'" "O4'" SING N N 6
13981GNG "C4'" "C3'" SING N N 7
13982GNG "C4'" "H4'" SING N N 8
13983GNG "O4'" "C1'" SING N N 9
13984GNG "C1'" N9 SING N N 10
13985GNG "C1'" "C2'" SING N N 11
13986GNG "C1'" "H1'" SING N N 12
13987GNG N9 C8 SING Y N 13
13988GNG N9 C4 SING Y N 14
13989GNG C8 N7 DOUB Y N 15
13990GNG C8 H8 SING N N 16
13991GNG N7 C5 SING Y N 17
13992GNG C5 C4 DOUB Y N 18
13993GNG C5 C6 SING N N 19
13994GNG C4 N3 SING N N 20
13995GNG N3 C2 SING N N 21
13996GNG N3 HN3 SING N N 22
13997GNG C2 N1 DOUB N N 23
13998GNG C2 N2 SING N N 24
13999GNG N1 C6 SING N N 25
14000GNG C6 O6 DOUB N N 26
14001GNG N2 HN21 SING N N 27
14002GNG N2 HN22 SING N N 28
14003GNG "C2'" "C3'" SING N N 29
14004GNG "C2'" "H2'1" SING N N 30
14005GNG "C2'" "H2'2" SING N N 31
14006GNG "C3'" "O3'" SING N N 32
14007GNG "C3'" "H3'" SING N N 33
14008GNG "O3'" H1 SING N N 34
14009#
14010loop_
14011_pdbx_chem_comp_descriptor.comp_id
14012_pdbx_chem_comp_descriptor.type
14013_pdbx_chem_comp_descriptor.program
14014_pdbx_chem_comp_descriptor.program_version
14015_pdbx_chem_comp_descriptor.descriptor
14016GNG SMILES ACDLabs 10.04 "O=C3N=C(N)Nc1c3ncn1C2OC(C(O)C2)CO"
14017GNG SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1"
14018GNG SMILES CACTVS 3.341 "NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO)O3)c2N1"
14019GNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N"
14020GNG SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)CO)O)NC(=NC2=O)N"
14021GNG InChI InChI 1.03 "InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1"
14022GNG InChIKey InChI 1.03 YKBGVTZYEHREMT-KVQBGUIXSA-N
14023#
14024loop_
14025_pdbx_chem_comp_identifier.comp_id
14026_pdbx_chem_comp_identifier.type
14027_pdbx_chem_comp_identifier.program
14028_pdbx_chem_comp_identifier.program_version
14029_pdbx_chem_comp_identifier.identifier
14030GNG "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxyguanosine"
14031GNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one"
14032#
14033loop_
14034_pdbx_chem_comp_audit.comp_id
14035_pdbx_chem_comp_audit.action_type
14036_pdbx_chem_comp_audit.date
14037_pdbx_chem_comp_audit.processing_site
14038GNG "Create component" 2003-02-13 RCSB
14039GNG "Modify descriptor" 2011-06-04 RCSB
14040#
14041
14042
14043data_SM
14044#
14045_chem_comp.id SM
14046_chem_comp.name "SAMARIUM (III) ION"
14047_chem_comp.type NON-POLYMER
14048_chem_comp.pdbx_type HETAI
14049_chem_comp.formula Sm
14050_chem_comp.mon_nstd_parent_comp_id ?
14051_chem_comp.pdbx_synonyms ?
14052_chem_comp.pdbx_formal_charge 3
14053_chem_comp.pdbx_initial_date 1999-07-08
14054_chem_comp.pdbx_modified_date 2011-06-04
14055_chem_comp.pdbx_ambiguous_flag N
14056_chem_comp.pdbx_release_status REL
14057_chem_comp.pdbx_replaced_by ?
14058_chem_comp.pdbx_replaces ?
14059_chem_comp.formula_weight 150.360
14060_chem_comp.one_letter_code ?
14061_chem_comp.three_letter_code SM
14062_chem_comp.pdbx_model_coordinates_details ?
14063_chem_comp.pdbx_model_coordinates_missing_flag N
14064_chem_comp.pdbx_ideal_coordinates_details ?
14065_chem_comp.pdbx_ideal_coordinates_missing_flag N
14066_chem_comp.pdbx_model_coordinates_db_code ?
14067_chem_comp.pdbx_subcomponent_list ?
14068_chem_comp.pdbx_processing_site RCSB
14069#
14070_chem_comp_atom.comp_id SM
14071_chem_comp_atom.atom_id SM
14072_chem_comp_atom.alt_atom_id SM
14073_chem_comp_atom.type_symbol SM
14074_chem_comp_atom.charge 3
14075_chem_comp_atom.pdbx_align 0
14076_chem_comp_atom.pdbx_aromatic_flag N
14077_chem_comp_atom.pdbx_leaving_atom_flag N
14078_chem_comp_atom.pdbx_stereo_config N
14079_chem_comp_atom.model_Cartn_x 0.000
14080_chem_comp_atom.model_Cartn_y 0.000
14081_chem_comp_atom.model_Cartn_z 0.000
14082_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
14083_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
14084_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
14085_chem_comp_atom.pdbx_component_atom_id SM
14086_chem_comp_atom.pdbx_component_comp_id SM
14087_chem_comp_atom.pdbx_ordinal 1
14088#
14089loop_
14090_pdbx_chem_comp_descriptor.comp_id
14091_pdbx_chem_comp_descriptor.type
14092_pdbx_chem_comp_descriptor.program
14093_pdbx_chem_comp_descriptor.program_version
14094_pdbx_chem_comp_descriptor.descriptor
14095SM SMILES ACDLabs 10.04 "[Sm+3]"
14096SM SMILES_CANONICAL CACTVS 3.341 "[Sm+3]"
14097SM SMILES CACTVS 3.341 "[Sm+3]"
14098SM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Sm+3]"
14099SM SMILES "OpenEye OEToolkits" 1.5.0 "[Sm+3]"
14100SM InChI InChI 1.03 InChI=1S/Sm/q+3
14101SM InChIKey InChI 1.03 DOSGOCSVHPUUIA-UHFFFAOYSA-N
14102#
14103loop_
14104_pdbx_chem_comp_identifier.comp_id
14105_pdbx_chem_comp_identifier.type
14106_pdbx_chem_comp_identifier.program
14107_pdbx_chem_comp_identifier.program_version
14108_pdbx_chem_comp_identifier.identifier
14109SM "SYSTEMATIC NAME" ACDLabs 10.04 "samarium(3+)"
14110SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "samarium(+3) cation"
14111#
14112loop_
14113_pdbx_chem_comp_audit.comp_id
14114_pdbx_chem_comp_audit.action_type
14115_pdbx_chem_comp_audit.date
14116_pdbx_chem_comp_audit.processing_site
14117SM "Create component" 1999-07-08 RCSB
14118SM "Modify descriptor" 2011-06-04 RCSB
14119#
14120
14121
14122data_ABE
14123#
14124_chem_comp.id ABE
14125_chem_comp.name ABEQUOSE
14126_chem_comp.type "D-saccharide, alpha linking"
14127_chem_comp.pdbx_type ATOMS
14128_chem_comp.formula "C6 H12 O4"
14129_chem_comp.mon_nstd_parent_comp_id ?
14130_chem_comp.pdbx_synonyms ?
14131_chem_comp.pdbx_formal_charge 0
14132_chem_comp.pdbx_initial_date 1999-07-08
14133_chem_comp.pdbx_modified_date 2019-12-09
14134_chem_comp.pdbx_ambiguous_flag N
14135_chem_comp.pdbx_release_status REL
14136_chem_comp.pdbx_replaced_by ?
14137_chem_comp.pdbx_replaces ?
14138_chem_comp.formula_weight 148.157
14139_chem_comp.one_letter_code ?
14140_chem_comp.three_letter_code ABE
14141_chem_comp.pdbx_model_coordinates_details ?
14142_chem_comp.pdbx_model_coordinates_missing_flag N
14143_chem_comp.pdbx_ideal_coordinates_details ?
14144_chem_comp.pdbx_ideal_coordinates_missing_flag N
14145_chem_comp.pdbx_model_coordinates_db_code 1MFA
14146_chem_comp.pdbx_subcomponent_list ?
14147_chem_comp.pdbx_processing_site RCSB
14148#
14149loop_
14150_chem_comp_atom.comp_id
14151_chem_comp_atom.atom_id
14152_chem_comp_atom.alt_atom_id
14153_chem_comp_atom.type_symbol
14154_chem_comp_atom.charge
14155_chem_comp_atom.pdbx_align
14156_chem_comp_atom.pdbx_aromatic_flag
14157_chem_comp_atom.pdbx_leaving_atom_flag
14158_chem_comp_atom.pdbx_stereo_config
14159_chem_comp_atom.model_Cartn_x
14160_chem_comp_atom.model_Cartn_y
14161_chem_comp_atom.model_Cartn_z
14162_chem_comp_atom.pdbx_model_Cartn_x_ideal
14163_chem_comp_atom.pdbx_model_Cartn_y_ideal
14164_chem_comp_atom.pdbx_model_Cartn_z_ideal
14165_chem_comp_atom.pdbx_component_atom_id
14166_chem_comp_atom.pdbx_component_comp_id
14167_chem_comp_atom.pdbx_ordinal
14168ABE C1 C1 C 0 1 N N S 13.727 -9.324 60.732 0.906 -0.545 -0.884 C1 ABE 1
14169ABE C2 C2 C 0 1 N N R 14.894 -8.388 60.961 -0.552 -0.352 -1.305 C2 ABE 2
14170ABE C3 C3 C 0 1 N N N 14.386 -7.023 61.420 -1.146 0.824 -0.522 C3 ABE 3
14171ABE C4 C4 C 0 1 N N R 13.388 -6.513 60.376 -0.926 0.577 0.974 C4 ABE 4
14172ABE C5 C5 C 0 1 N N R 12.217 -7.492 60.277 0.560 0.315 1.222 C5 ABE 5
14173ABE C6 C6 C 0 1 N N N 11.194 -7.030 59.224 0.795 0.102 2.719 C6 ABE 6
14174ABE O1 O1 O 0 1 N Y N 13.177 -9.668 62.031 1.636 0.655 -1.143 O1 ABE 7
14175ABE O2 O2 O 0 1 N N N 15.716 -8.973 61.951 -0.613 -0.076 -2.706 O2 ABE 8
14176ABE O4 O4 O 0 1 N N N 14.026 -6.378 59.100 -1.691 -0.556 1.388 O4 ABE 9
14177ABE O5 O5 O 0 1 N N N 12.736 -8.770 59.890 0.971 -0.848 0.507 O5 ABE 10
14178ABE H1 H1 H 0 1 N N N 14.090 -10.234 60.201 1.342 -1.365 -1.454 H1 ABE 11
14179ABE H2 H2 H 0 1 N N N 15.472 -8.234 60.020 -1.118 -1.257 -1.087 H2 ABE 12
14180ABE H31 1H3 H 0 1 N N N 13.958 -7.045 62.449 -0.650 1.748 -0.818 H31 ABE 13
14181ABE H32 2H3 H 0 1 N N N 15.211 -6.299 61.616 -2.214 0.898 -0.728 H32 ABE 14
14182ABE H4 H4 H 0 1 N N N 13.010 -5.511 60.687 -1.240 1.455 1.538 H4 ABE 15
14183ABE H5 H5 H 0 1 N N N 11.702 -7.545 61.264 1.141 1.173 0.883 H5 ABE 16
14184ABE H61 1H6 H 0 1 N N N 10.340 -7.743 59.151 1.855 -0.081 2.898 H61 ABE 17
14185ABE H62 2H6 H 0 1 N N N 10.843 -5.990 59.421 0.484 0.992 3.266 H62 ABE 18
14186ABE H63 3H6 H 0 1 N N N 11.673 -6.862 58.231 0.215 -0.755 3.060 H63 ABE 19
14187ABE HO1 HO1 H 0 1 N Y N 12.444 -10.255 61.887 2.549 0.491 -0.869 HO1 ABE 20
14188ABE HO2 HO2 H 0 1 N Y N 16.448 -8.385 62.094 -0.223 -0.837 -3.158 HO2 ABE 21
14189ABE HO4 HO4 H 0 1 N Y N 13.407 -6.061 58.452 -2.618 -0.349 1.208 HO4 ABE 22
14190#
14191loop_
14192_chem_comp_bond.comp_id
14193_chem_comp_bond.atom_id_1
14194_chem_comp_bond.atom_id_2
14195_chem_comp_bond.value_order
14196_chem_comp_bond.pdbx_aromatic_flag
14197_chem_comp_bond.pdbx_stereo_config
14198_chem_comp_bond.pdbx_ordinal
14199ABE C1 C2 SING N N 1
14200ABE C1 O1 SING N N 2
14201ABE C1 O5 SING N N 3
14202ABE C1 H1 SING N N 4
14203ABE C2 C3 SING N N 5
14204ABE C2 O2 SING N N 6
14205ABE C2 H2 SING N N 7
14206ABE C3 C4 SING N N 8
14207ABE C3 H31 SING N N 9
14208ABE C3 H32 SING N N 10
14209ABE C4 C5 SING N N 11
14210ABE C4 O4 SING N N 12
14211ABE C4 H4 SING N N 13
14212ABE C5 C6 SING N N 14
14213ABE C5 O5 SING N N 15
14214ABE C5 H5 SING N N 16
14215ABE C6 H61 SING N N 17
14216ABE C6 H62 SING N N 18
14217ABE C6 H63 SING N N 19
14218ABE O1 HO1 SING N N 20
14219ABE O2 HO2 SING N N 21
14220ABE O4 HO4 SING N N 22
14221#
14222loop_
14223_pdbx_chem_comp_descriptor.comp_id
14224_pdbx_chem_comp_descriptor.type
14225_pdbx_chem_comp_descriptor.program
14226_pdbx_chem_comp_descriptor.program_version
14227_pdbx_chem_comp_descriptor.descriptor
14228ABE SMILES ACDLabs 10.04 "OC1C(OC(O)C(O)C1)C"
14229ABE SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O"
14230ABE SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)C[CH]1O"
14231ABE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H](C[C@H]([C@H](O1)O)O)O"
14232ABE SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CC(C(O1)O)O)O"
14233ABE InChI InChI 1.03 "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1"
14234ABE InChIKey InChI 1.03 KYPWIZMAJMNPMJ-KAZBKCHUSA-N
14235#
14236loop_
14237_pdbx_chem_comp_identifier.comp_id
14238_pdbx_chem_comp_identifier.type
14239_pdbx_chem_comp_identifier.program
14240_pdbx_chem_comp_identifier.program_version
14241_pdbx_chem_comp_identifier.identifier
14242ABE "SYSTEMATIC NAME" ACDLabs 10.04 3,6-dideoxy-alpha-D-xylo-hexopyranose
14243ABE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,5R,6R)-6-methyloxane-2,3,5-triol"
14244ABE "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DAbea
14245ABE "COMMON NAME" GMML 1.0 a-D-Abequopyranose
14246ABE "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-3-deoxy-Fucp
14247ABE "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Abe
14248#
14249loop_
14250_pdbx_chem_comp_feature.comp_id
14251_pdbx_chem_comp_feature.source
14252_pdbx_chem_comp_feature.type
14253_pdbx_chem_comp_feature.value
14254ABE PDB "CARBOHYDRATE ISOMER" D
14255ABE PDB "CARBOHYDRATE RING" pyranose
14256ABE PDB "CARBOHYDRATE ANOMER" alpha
14257#
14258loop_
14259_pdbx_chem_comp_audit.comp_id
14260_pdbx_chem_comp_audit.action_type
14261_pdbx_chem_comp_audit.date
14262_pdbx_chem_comp_audit.processing_site
14263ABE "Create component" 1999-07-08 RCSB
14264ABE "Modify descriptor" 2011-06-04 RCSB
14265ABE "Other modification" 2019-08-12 RCSB
14266ABE "Other modification" 2019-12-19 RCSB
14267#
14268
14269
14270data_HEM
14271#
14272_chem_comp.id HEM
14273_chem_comp.name "PROTOPORPHYRIN IX CONTAINING FE"
14274_chem_comp.type NON-POLYMER
14275_chem_comp.pdbx_type HETAIN
14276_chem_comp.formula "C34 H32 Fe N4 O4"
14277_chem_comp.mon_nstd_parent_comp_id ?
14278_chem_comp.pdbx_synonyms HEME
14279_chem_comp.pdbx_formal_charge 0
14280_chem_comp.pdbx_initial_date 1999-07-08
14281_chem_comp.pdbx_modified_date 2020-06-17
14282_chem_comp.pdbx_ambiguous_flag Y
14283_chem_comp.pdbx_release_status REL
14284_chem_comp.pdbx_replaced_by ?
14285_chem_comp.pdbx_replaces MHM
14286_chem_comp.formula_weight 616.487
14287_chem_comp.one_letter_code ?
14288_chem_comp.three_letter_code HEM
14289_chem_comp.pdbx_model_coordinates_details ?
14290_chem_comp.pdbx_model_coordinates_missing_flag N
14291_chem_comp.pdbx_ideal_coordinates_details Corina
14292_chem_comp.pdbx_ideal_coordinates_missing_flag N
14293_chem_comp.pdbx_model_coordinates_db_code 3IA3
14294_chem_comp.pdbx_subcomponent_list ?
14295_chem_comp.pdbx_processing_site RCSB
14296#
14297loop_
14298_chem_comp_atom.comp_id
14299_chem_comp_atom.atom_id
14300_chem_comp_atom.alt_atom_id
14301_chem_comp_atom.type_symbol
14302_chem_comp_atom.charge
14303_chem_comp_atom.pdbx_align
14304_chem_comp_atom.pdbx_aromatic_flag
14305_chem_comp_atom.pdbx_leaving_atom_flag
14306_chem_comp_atom.pdbx_stereo_config
14307_chem_comp_atom.model_Cartn_x
14308_chem_comp_atom.model_Cartn_y
14309_chem_comp_atom.model_Cartn_z
14310_chem_comp_atom.pdbx_model_Cartn_x_ideal
14311_chem_comp_atom.pdbx_model_Cartn_y_ideal
14312_chem_comp_atom.pdbx_model_Cartn_z_ideal
14313_chem_comp_atom.pdbx_component_atom_id
14314_chem_comp_atom.pdbx_component_comp_id
14315_chem_comp_atom.pdbx_ordinal
14316HEM CHA CHA C 0 1 N N N 2.748 -19.531 39.896 -2.161 -0.125 0.490 CHA HEM 1
14317HEM CHB CHB C 0 1 N N N 3.258 -17.744 35.477 1.458 -3.419 0.306 CHB HEM 2
14318HEM CHC CHC C 0 1 N N N 1.703 -21.900 33.637 4.701 0.169 -0.069 CHC HEM 3
14319HEM CHD CHD C 0 1 N N N 1.149 -23.677 38.059 1.075 3.460 0.018 CHD HEM 4
14320HEM C1A C1A C 0 1 Y N N 3.031 -18.673 38.872 -1.436 -1.305 0.380 C1A HEM 5
14321HEM C2A C2A C 0 1 Y N N 3.578 -17.325 39.013 -2.015 -2.587 0.320 C2A HEM 6
14322HEM C3A C3A C 0 1 Y N N 3.705 -16.820 37.785 -1.009 -3.500 0.270 C3A HEM 7
14323HEM C4A C4A C 0 1 Y N N 3.256 -17.863 36.862 0.216 -2.803 0.298 C4A HEM 8
14324HEM CMA CMA C 0 1 N N N 4.227 -15.469 37.393 -1.175 -4.996 0.197 CMA HEM 9
14325HEM CAA CAA C 0 1 N N N 3.945 -16.670 40.296 -3.490 -2.893 0.314 CAA HEM 10
14326HEM CBA CBA C 0 1 N N N 5.391 -17.138 40.581 -3.998 -2.926 -1.129 CBA HEM 11
14327HEM CGA CGA C 0 1 N N N 6.095 -16.663 41.825 -5.473 -3.232 -1.136 CGA HEM 12
14328HEM O1A O1A O 0 1 N N N 7.098 -15.928 41.683 -6.059 -3.405 -0.094 O1A HEM 13
14329HEM O2A O2A O 0 1 N N N 5.657 -17.040 42.940 -6.137 -3.311 -2.300 O2A HEM 14
14330HEM C1B C1B C 0 1 N N N 2.888 -18.698 34.579 2.664 -2.707 0.308 C1B HEM 15
14331HEM C2B C2B C 0 1 N N N 2.933 -18.535 33.146 3.937 -3.328 0.418 C2B HEM 16
14332HEM C3B C3B C 0 1 N N N 2.499 -19.716 32.632 4.874 -2.341 0.314 C3B HEM 17
14333HEM C4B C4B C 0 1 N N N 2.187 -20.580 33.743 4.117 -1.079 0.139 C4B HEM 18
14334HEM CMB CMB C 0 1 N N N 3.391 -17.290 32.422 4.203 -4.798 0.613 CMB HEM 19
14335HEM CAB CAB C 0 1 N N N 2.345 -20.140 31.217 6.339 -2.497 0.365 CAB HEM 20
14336HEM CBB CBB C 0 1 N N N 1.755 -19.492 30.233 6.935 -3.419 -0.385 CBB HEM 21
14337HEM C1C C1C C 0 1 Y N N 1.395 -22.786 34.659 3.964 1.345 -0.174 C1C HEM 22
14338HEM C2C C2C C 0 1 Y N N 0.854 -24.130 34.500 4.531 2.601 -0.445 C2C HEM 23
14339HEM C3C C3C C 0 1 Y N N 0.689 -24.626 35.757 3.510 3.536 -0.437 C3C HEM 24
14340HEM C4C C4C C 0 1 Y N N 1.139 -23.583 36.674 2.304 2.846 -0.139 C4C HEM 25
14341HEM CMC CMC C 0 1 N N N 0.550 -24.782 33.175 5.991 2.880 -0.697 CMC HEM 26
14342HEM CAC CAC C 0 1 N N N 0.164 -25.943 36.196 3.649 4.981 -0.692 CAC HEM 27
14343HEM CBC CBC C 0 1 N N N 0.498 -27.158 35.750 4.201 5.407 -1.823 CBC HEM 28
14344HEM C1D C1D C 0 1 N N N 1.550 -22.718 38.980 -0.102 2.753 0.298 C1D HEM 29
14345HEM C2D C2D C 0 1 N N N 1.513 -22.879 40.415 -1.382 3.388 0.641 C2D HEM 30
14346HEM C3D C3D C 0 1 N N N 1.951 -21.691 40.929 -2.283 2.389 0.774 C3D HEM 31
14347HEM C4D C4D C 0 1 N N N 2.277 -20.826 39.811 -1.561 1.137 0.511 C4D HEM 32
14348HEM CMD CMD C 0 1 N N N 1.055 -24.094 41.156 -1.639 4.863 0.811 CMD HEM 33
14349HEM CAD CAD C 0 1 N N N 2.048 -21.326 42.352 -3.741 2.532 1.123 CAD HEM 34
14350HEM CBD CBD C 0 1 N N N 0.741 -20.498 42.530 -4.573 2.563 -0.160 CBD HEM 35
14351HEM CGD CGD C 0 1 N N N 0.578 -19.987 43.892 -6.032 2.706 0.189 CGD HEM 36
14352HEM O1D O1D O 0 1 N N N 1.387 -19.103 44.303 -6.372 2.776 1.347 O1D HEM 37
14353HEM O2D O2D O 0 1 N N N -0.401 -20.468 44.537 -6.954 2.755 -0.785 O2D HEM 38
14354HEM NA NA N 0 1 Y N N 2.863 -18.969 37.554 -0.068 -1.456 0.321 NA HEM 39
14355HEM NB NB N 0 1 N N N 2.439 -19.944 34.911 2.820 -1.386 0.207 NB HEM 40
14356HEM NC NC N 0 1 Y N N 1.537 -22.509 35.976 2.604 1.506 -0.033 NC HEM 41
14357HEM ND ND N 0 1 N N N 2.008 -21.465 38.663 -0.276 1.431 0.298 ND HEM 42
14358HEM FE FE FE 0 0 N N N 2.196 -20.749 36.814 1.010 0.157 -0.060 FE HEM 43
14359HEM HHB HHB H 0 1 N N N 3.587 -16.798 35.072 1.498 -4.508 0.309 HHB HEM 44
14360HEM HHC HHC H 0 1 N N N 1.553 -22.268 32.633 5.786 0.229 -0.153 HHC HEM 45
14361HEM HHD HHD H 0 1 N N N 0.802 -24.613 38.472 1.018 4.543 -0.083 HHD HEM 46
14362HEM HMA HMA H 0 1 N N N 5.316 -15.524 37.249 -1.220 -5.306 -0.847 HMA HEM 47
14363HEM HMAA HMAA H 0 0 N N N 3.749 -15.149 36.455 -0.328 -5.480 0.683 HMAA HEM 48
14364HEM HMAB HMAB H 0 0 N N N 3.998 -14.743 38.187 -2.097 -5.285 0.702 HMAB HEM 49
14365HEM HAA HAA H 0 1 N N N 3.905 -15.575 40.197 -3.662 -3.862 0.782 HAA HEM 50
14366HEM HAAA HAAA H 0 0 N N N 3.268 -16.991 41.102 -4.024 -2.121 0.869 HAAA HEM 51
14367HEM HBA HBA H 0 1 N N N 5.368 -18.237 40.627 -3.825 -1.956 -1.597 HBA HEM 52
14368HEM HBAA HBAA H 0 0 N N N 6.004 -16.819 39.725 -3.464 -3.697 -1.684 HBAA HEM 53
14369HEM HMB HMB H 0 1 N N N 3.319 -17.449 31.336 3.256 -5.336 0.660 HMB HEM 54
14370HEM HMBA HMBA H 0 0 N N N 2.753 -16.442 32.711 4.794 -5.175 -0.222 HMBA HEM 55
14371HEM HMBB HMBB H 0 0 N N N 4.435 -17.072 32.692 4.752 -4.948 1.543 HMBB HEM 56
14372HEM HAB HAB H 0 1 N N N 2.770 -21.100 30.963 6.927 -1.863 1.011 HAB HEM 57
14373HEM HBB HBB H 0 1 N N N 1.719 -19.927 29.245 7.994 -3.600 -0.277 HBB HEM 58
14374HEM HBBA HBBA H 0 0 N N N 1.308 -18.526 30.414 6.360 -3.987 -1.102 HBBA HEM 59
14375HEM HMC HMC H 0 1 N N N 0.153 -25.793 33.346 6.554 1.949 -0.639 HMC HEM 60
14376HEM HMCA HMCA H 0 0 N N N -0.196 -24.182 32.634 6.110 3.316 -1.689 HMCA HEM 61
14377HEM HMCB HMCB H 0 0 N N N 1.472 -24.846 32.578 6.362 3.578 0.053 HMCB HEM 62
14378HEM HAC HAC H 0 1 N N N -0.583 -25.916 36.975 3.303 5.694 0.042 HAC HEM 63
14379HEM HBC HBC H 0 1 N N N 0.027 -28.035 36.169 4.614 4.696 -2.523 HBC HEM 64
14380HEM HBCA HBCA H 0 0 N N N 1.239 -27.263 34.971 4.235 6.464 -2.043 HBCA HEM 65
14381HEM HMD HMD H 0 1 N N N 1.142 -23.919 42.238 -0.715 5.415 0.639 HMD HEM 66
14382HEM HMDA HMDA H 0 0 N N N 0.006 -24.304 40.902 -2.394 5.185 0.094 HMDA HEM 67
14383HEM HMDB HMDB H 0 0 N N N 1.680 -24.954 40.872 -1.994 5.055 1.824 HMDB HEM 68
14384HEM HAD HAD H 0 1 N N N 2.055 -22.216 42.999 -4.052 1.687 1.738 HAD HEM 69
14385HEM HADA HADA H 0 0 N N N 2.943 -20.719 42.554 -3.893 3.459 1.677 HADA HEM 70
14386HEM HBD HBD H 0 1 N N N 0.767 -19.646 41.835 -4.262 3.408 -0.775 HBD HEM 71
14387HEM HBDA HBDA H 0 0 N N N -0.119 -21.141 42.290 -4.421 1.636 -0.714 HBDA HEM 72
14388HEM H2A H2A H 0 1 N N N 6.201 -16.682 43.632 -7.082 -3.510 -2.254 H2A HEM 73
14389HEM H2D H2D H 0 1 N N N -0.445 -20.063 45.395 -7.877 2.847 -0.512 H2D HEM 74
14390HEM HHA HHA H 0 1 N N N 2.913 -19.150 40.893 -3.246 -0.188 0.567 HHA HEM 75
14391#
14392loop_
14393_chem_comp_bond.comp_id
14394_chem_comp_bond.atom_id_1
14395_chem_comp_bond.atom_id_2
14396_chem_comp_bond.value_order
14397_chem_comp_bond.pdbx_aromatic_flag
14398_chem_comp_bond.pdbx_stereo_config
14399_chem_comp_bond.pdbx_ordinal
14400HEM CHA C1A SING N N 1
14401HEM CHA C4D DOUB N N 2
14402HEM CHA HHA SING N N 3
14403HEM CHB C4A SING N N 4
14404HEM CHB C1B DOUB N N 5
14405HEM CHB HHB SING N N 6
14406HEM CHC C4B SING N N 7
14407HEM CHC C1C DOUB N N 8
14408HEM CHC HHC SING N N 9
14409HEM CHD C4C DOUB N N 10
14410HEM CHD C1D SING N N 11
14411HEM CHD HHD SING N N 12
14412HEM C1A C2A DOUB Y N 13
14413HEM C1A NA SING Y N 14
14414HEM C2A C3A SING Y N 15
14415HEM C2A CAA SING N N 16
14416HEM C3A C4A DOUB Y N 17
14417HEM C3A CMA SING N N 18
14418HEM C4A NA SING Y N 19
14419HEM CMA HMA SING N N 20
14420HEM CMA HMAA SING N N 21
14421HEM CMA HMAB SING N N 22
14422HEM CAA CBA SING N N 23
14423HEM CAA HAA SING N N 24
14424HEM CAA HAAA SING N N 25
14425HEM CBA CGA SING N N 26
14426HEM CBA HBA SING N N 27
14427HEM CBA HBAA SING N N 28
14428HEM CGA O1A DOUB N N 29
14429HEM CGA O2A SING N N 30
14430HEM C1B C2B SING N N 31
14431HEM C1B NB SING N N 32
14432HEM C2B C3B DOUB N N 33
14433HEM C2B CMB SING N N 34
14434HEM C3B C4B SING N N 35
14435HEM C3B CAB SING N N 36
14436HEM C4B NB DOUB N N 37
14437HEM CMB HMB SING N N 38
14438HEM CMB HMBA SING N N 39
14439HEM CMB HMBB SING N N 40
14440HEM CAB CBB DOUB N N 41
14441HEM CAB HAB SING N N 42
14442HEM CBB HBB SING N N 43
14443HEM CBB HBBA SING N N 44
14444HEM C1C C2C SING Y N 45
14445HEM C1C NC SING Y N 46
14446HEM C2C C3C DOUB Y N 47
14447HEM C2C CMC SING N N 48
14448HEM C3C C4C SING Y N 49
14449HEM C3C CAC SING N N 50
14450HEM C4C NC SING Y N 51
14451HEM CMC HMC SING N N 52
14452HEM CMC HMCA SING N N 53
14453HEM CMC HMCB SING N N 54
14454HEM CAC CBC DOUB N N 55
14455HEM CAC HAC SING N N 56
14456HEM CBC HBC SING N N 57
14457HEM CBC HBCA SING N N 58
14458HEM C1D C2D SING N N 59
14459HEM C1D ND DOUB N N 60
14460HEM C2D C3D DOUB N N 61
14461HEM C2D CMD SING N N 62
14462HEM C3D C4D SING N N 63
14463HEM C3D CAD SING N N 64
14464HEM C4D ND SING N N 65
14465HEM CMD HMD SING N N 66
14466HEM CMD HMDA SING N N 67
14467HEM CMD HMDB SING N N 68
14468HEM CAD CBD SING N N 69
14469HEM CAD HAD SING N N 70
14470HEM CAD HADA SING N N 71
14471HEM CBD CGD SING N N 72
14472HEM CBD HBD SING N N 73
14473HEM CBD HBDA SING N N 74
14474HEM CGD O1D DOUB N N 75
14475HEM CGD O2D SING N N 76
14476HEM O2A H2A SING N N 77
14477HEM O2D H2D SING N N 78
14478HEM FE NA SING N N 79
14479HEM FE NB SING N N 80
14480HEM FE NC SING N N 81
14481HEM FE ND SING N N 82
14482#
14483loop_
14484_pdbx_chem_comp_descriptor.comp_id
14485_pdbx_chem_comp_descriptor.type
14486_pdbx_chem_comp_descriptor.program
14487_pdbx_chem_comp_descriptor.program_version
14488_pdbx_chem_comp_descriptor.descriptor
14489HEM SMILES ACDLabs 12.01 "C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O"
14490HEM InChI InChI 1.03
14491;InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
14492;
14493HEM InChIKey InChI 1.03 KABFMIBPWCXCRK-RGGAHWMASA-L
14494HEM SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C"
14495HEM SMILES CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C"
14496HEM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O"
14497HEM SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O"
14498#
14499loop_
14500_pdbx_chem_comp_identifier.comp_id
14501_pdbx_chem_comp_identifier.type
14502_pdbx_chem_comp_identifier.program
14503_pdbx_chem_comp_identifier.program_version
14504_pdbx_chem_comp_identifier.identifier
14505HEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid"
14506HEM "SYSTEMATIC NAME" ACDLabs 12.01 "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron"
14507#
14508loop_
14509_pdbx_chem_comp_audit.comp_id
14510_pdbx_chem_comp_audit.action_type
14511_pdbx_chem_comp_audit.date
14512_pdbx_chem_comp_audit.processing_site
14513HEM "Create component" 1999-07-08 RCSB
14514HEM "Other modification" 2016-01-20 RCSB
14515HEM "Modify synonyms" 2020-06-05 PDBE
14516#
14517
14518
14519data_NEP
14520#
14521_chem_comp.id NEP
14522_chem_comp.name N1-PHOSPHONOHISTIDINE
14523_chem_comp.type "L-PEPTIDE LINKING"
14524_chem_comp.pdbx_type ATOMP
14525_chem_comp.formula "C6 H10 N3 O5 P"
14526_chem_comp.mon_nstd_parent_comp_id HIS
14527_chem_comp.pdbx_synonyms ?
14528_chem_comp.pdbx_formal_charge 0
14529_chem_comp.pdbx_initial_date 1999-07-26
14530_chem_comp.pdbx_modified_date 2011-06-04
14531_chem_comp.pdbx_ambiguous_flag N
14532_chem_comp.pdbx_release_status REL
14533_chem_comp.pdbx_replaced_by ?
14534_chem_comp.pdbx_replaces ?
14535_chem_comp.formula_weight 235.134
14536_chem_comp.one_letter_code H
14537_chem_comp.three_letter_code NEP
14538_chem_comp.pdbx_model_coordinates_details ?
14539_chem_comp.pdbx_model_coordinates_missing_flag N
14540_chem_comp.pdbx_ideal_coordinates_details ?
14541_chem_comp.pdbx_ideal_coordinates_missing_flag N
14542_chem_comp.pdbx_model_coordinates_db_code 1EUD
14543_chem_comp.pdbx_subcomponent_list ?
14544_chem_comp.pdbx_processing_site EBI
14545#
14546loop_
14547_chem_comp_atom.comp_id
14548_chem_comp_atom.atom_id
14549_chem_comp_atom.alt_atom_id
14550_chem_comp_atom.type_symbol
14551_chem_comp_atom.charge
14552_chem_comp_atom.pdbx_align
14553_chem_comp_atom.pdbx_aromatic_flag
14554_chem_comp_atom.pdbx_leaving_atom_flag
14555_chem_comp_atom.pdbx_stereo_config
14556_chem_comp_atom.model_Cartn_x
14557_chem_comp_atom.model_Cartn_y
14558_chem_comp_atom.model_Cartn_z
14559_chem_comp_atom.pdbx_model_Cartn_x_ideal
14560_chem_comp_atom.pdbx_model_Cartn_y_ideal
14561_chem_comp_atom.pdbx_model_Cartn_z_ideal
14562_chem_comp_atom.pdbx_component_atom_id
14563_chem_comp_atom.pdbx_component_comp_id
14564_chem_comp_atom.pdbx_ordinal
14565NEP N N N 0 1 N N N 13.802 -8.162 17.726 1.038 1.222 2.401 N NEP 1
14566NEP CA CA C 0 1 N N S 14.078 -6.911 17.015 -0.095 0.412 2.866 CA NEP 2
14567NEP C C C 0 1 N N N 12.844 -6.421 16.289 0.154 -0.035 4.283 C NEP 3
14568NEP O O O 0 1 N N N 12.161 -7.180 15.581 1.285 -0.211 4.670 O NEP 4
14569NEP CB CB C 0 1 N N N 15.164 -7.085 15.969 -0.251 -0.813 1.964 CB NEP 5
14570NEP CG CG C 0 1 Y N N 16.500 -7.408 16.548 -0.501 -0.365 0.547 CG NEP 6
14571NEP ND1 ND1 N 0 1 Y N N 17.476 -8.032 15.818 -1.534 0.379 0.126 ND1 NEP 7
14572NEP CD2 CD2 C 0 1 Y N N 17.048 -7.131 17.758 0.270 -0.648 -0.519 CD2 NEP 8
14573NEP CE1 CE1 C 0 1 Y N N 18.576 -8.125 16.542 -1.428 0.575 -1.158 CE1 NEP 9
14574NEP NE2 NE2 N 0 1 Y N N 18.345 -7.582 17.722 -0.317 -0.051 -1.602 NE2 NEP 10
14575NEP P P P 0 1 N N N 19.583 -7.735 19.056 0.225 -0.090 -3.149 P NEP 11
14576NEP O1P O1P O 0 1 N N N 20.549 -8.854 18.726 -0.776 0.745 -4.091 O1P NEP 12
14577NEP O2P O2P O 0 1 N N N 20.285 -6.429 19.106 1.696 0.561 -3.218 O2P NEP 13
14578NEP O3P O3P O 0 1 N N N 18.696 -8.144 20.142 0.285 -1.494 -3.615 O3P NEP 14
14579NEP OXT OXT O 0 1 N Y N 12.599 -5.123 16.419 -0.878 -0.237 5.115 OXT NEP 15
14580NEP H H H 0 1 N N N 14.633 -8.492 18.215 0.877 1.411 1.423 H NEP 16
14581NEP H2 HN2 H 0 1 N Y N 13.423 -8.874 17.102 1.855 0.632 2.452 H2 NEP 17
14582NEP HA HA H 0 1 N N N 14.405 -6.179 17.790 -1.007 1.008 2.829 HA NEP 18
14583NEP HB2 1HB H 0 1 N N N 14.865 -7.848 15.213 0.660 -1.409 2.001 HB2 NEP 19
14584NEP HB3 2HB H 0 1 N N N 15.225 -6.187 15.310 -1.092 -1.414 2.309 HB3 NEP 20
14585NEP HD2 HD2 H 0 1 N N N 16.539 -6.637 18.603 1.177 -1.233 -0.521 HD2 NEP 21
14586NEP HE1 HE1 H 0 1 N N N 19.526 -8.579 16.216 -2.116 1.142 -1.768 HE1 NEP 22
14587NEP HOP1 1HOP H 0 0 N N N 21.193 -8.933 19.419 -0.421 0.697 -4.989 HOP1 NEP 23
14588NEP HOP2 2HOP H 0 0 N N N 20.929 -6.508 19.799 1.613 1.472 -2.906 HOP2 NEP 24
14589NEP HXT HXT H 0 1 N Y N 11.824 -4.815 15.963 -0.718 -0.524 6.025 HXT NEP 25
14590#
14591loop_
14592_chem_comp_bond.comp_id
14593_chem_comp_bond.atom_id_1
14594_chem_comp_bond.atom_id_2
14595_chem_comp_bond.value_order
14596_chem_comp_bond.pdbx_aromatic_flag
14597_chem_comp_bond.pdbx_stereo_config
14598_chem_comp_bond.pdbx_ordinal
14599NEP N CA SING N N 1
14600NEP N H SING N N 2
14601NEP N H2 SING N N 3
14602NEP CA C SING N N 4
14603NEP CA CB SING N N 5
14604NEP CA HA SING N N 6
14605NEP C O DOUB N N 7
14606NEP C OXT SING N N 8
14607NEP CB CG SING N N 9
14608NEP CB HB2 SING N N 10
14609NEP CB HB3 SING N N 11
14610NEP CG ND1 SING Y N 12
14611NEP CG CD2 DOUB Y N 13
14612NEP ND1 CE1 DOUB Y N 14
14613NEP CD2 NE2 SING Y N 15
14614NEP CD2 HD2 SING N N 16
14615NEP CE1 NE2 SING Y N 17
14616NEP CE1 HE1 SING N N 18
14617NEP NE2 P SING N N 19
14618NEP P O1P SING N N 20
14619NEP P O2P SING N N 21
14620NEP P O3P DOUB N N 22
14621NEP O1P HOP1 SING N N 23
14622NEP O2P HOP2 SING N N 24
14623NEP OXT HXT SING N N 25
14624#
14625loop_
14626_pdbx_chem_comp_descriptor.comp_id
14627_pdbx_chem_comp_descriptor.type
14628_pdbx_chem_comp_descriptor.program
14629_pdbx_chem_comp_descriptor.program_version
14630_pdbx_chem_comp_descriptor.descriptor
14631NEP SMILES ACDLabs 10.04 "O=P(O)(O)n1cc(nc1)CC(C(=O)O)N"
14632NEP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cn(cn1)[P](O)(O)=O)C(O)=O"
14633NEP SMILES CACTVS 3.341 "N[CH](Cc1cn(cn1)[P](O)(O)=O)C(O)=O"
14634NEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncn1P(=O)(O)O)C[C@@H](C(=O)O)N"
14635NEP SMILES "OpenEye OEToolkits" 1.5.0 "c1c(ncn1P(=O)(O)O)CC(C(=O)O)N"
14636NEP InChI InChI 1.03 "InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1"
14637NEP InChIKey InChI 1.03 MOYPZVWCTBPWEH-YFKPBYRVSA-N
14638#
14639loop_
14640_pdbx_chem_comp_identifier.comp_id
14641_pdbx_chem_comp_identifier.type
14642_pdbx_chem_comp_identifier.program
14643_pdbx_chem_comp_identifier.program_version
14644_pdbx_chem_comp_identifier.identifier
14645NEP "SYSTEMATIC NAME" ACDLabs 10.04 1-phosphono-L-histidine
14646NEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1-phosphonoimidazol-4-yl)propanoic acid"
14647#
14648loop_
14649_pdbx_chem_comp_audit.comp_id
14650_pdbx_chem_comp_audit.action_type
14651_pdbx_chem_comp_audit.date
14652_pdbx_chem_comp_audit.processing_site
14653NEP "Create component" 1999-07-26 EBI
14654NEP "Modify descriptor" 2011-06-04 RCSB
14655#
14656
14657
14658data_VAL_LL
14659#
14660_chem_comp.id VAL_LL
14661_chem_comp.name "L-VALINE - LINKING EMBEDDED FRAGMENT"
14662_chem_comp.type "L-PEPTIDE LINKING"
14663_chem_comp.pdbx_type ATOMP
14664_chem_comp.formula "C5 H9 N O"
14665_chem_comp.mon_nstd_parent_comp_id VAL
14666_chem_comp.pdbx_synonyms ?
14667_chem_comp.pdbx_formal_charge -2
14668_chem_comp.pdbx_initial_date 2006-12-20
14669_chem_comp.pdbx_modified_date 2008-04-15
14670_chem_comp.pdbx_ambiguous_flag N
14671_chem_comp.pdbx_release_status REL
14672_chem_comp.pdbx_replaced_by ?
14673_chem_comp.pdbx_replaces ?
14674_chem_comp.formula_weight 99.131
14675_chem_comp.one_letter_code V
14676_chem_comp.three_letter_code VAL
14677_chem_comp.pdbx_model_coordinates_details ?
14678_chem_comp.pdbx_model_coordinates_missing_flag N
14679_chem_comp.pdbx_ideal_coordinates_details Corina
14680_chem_comp.pdbx_ideal_coordinates_missing_flag N
14681_chem_comp.pdbx_model_coordinates_db_code ?
14682_chem_comp.pdbx_processing_site ?
14683#
14684loop_
14685_chem_comp_atom.comp_id
14686_chem_comp_atom.atom_id
14687_chem_comp_atom.alt_atom_id
14688_chem_comp_atom.type_symbol
14689_chem_comp_atom.charge
14690_chem_comp_atom.pdbx_align
14691_chem_comp_atom.pdbx_aromatic_flag
14692_chem_comp_atom.pdbx_leaving_atom_flag
14693_chem_comp_atom.pdbx_stereo_config
14694_chem_comp_atom.model_Cartn_x
14695_chem_comp_atom.model_Cartn_y
14696_chem_comp_atom.model_Cartn_z
14697_chem_comp_atom.pdbx_model_Cartn_x_ideal
14698_chem_comp_atom.pdbx_model_Cartn_y_ideal
14699_chem_comp_atom.pdbx_model_Cartn_z_ideal
14700_chem_comp_atom.pdbx_ordinal
14701VAL_LL N N N -1 1 N N N 11.009 2.661 48.464 0.243 -1.168 0.966 1
14702VAL_LL CA CA C 0 1 N N S 10.415 3.985 48.550 0.274 -0.441 -0.310 2
14703VAL_LL C C C -1 1 N N N 10.002 4.429 49.975 1.436 0.519 -0.313 3
14704VAL_LL O O O 0 1 N N N 9.312 3.707 50.680 2.563 0.103 -0.187 4
14705VAL_LL CB CB C 0 1 N N N 9.230 4.107 47.566 -1.031 0.338 -0.485 5
14706VAL_LL CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 -2.211 -0.636 -0.481 6
14707VAL_LL CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 -1.189 1.334 0.666 7
14708VAL_LL H H H 0 1 N N N 11.145 2.418 47.504 0.140 -0.531 1.742 8
14709VAL_LL HA HA H 0 1 N N N 11.215 4.683 48.263 0.386 -1.150 -1.130 9
14710VAL_LL HB HB H 0 1 N N N 8.489 3.332 47.810 -1.008 0.878 -1.432 10
14711VAL_LL HG11 1HG1 H 0 0 N N N 8.427 5.678 48.774 -2.234 -1.175 0.465 11
14712VAL_LL HG12 2HG1 H 0 0 N N N 9.239 6.224 47.267 -3.141 -0.081 -0.606 12
14713VAL_LL HG13 3HG1 H 0 0 N N N 7.616 5.457 47.187 -2.099 -1.345 -1.301 13
14714VAL_LL HG21 1HG2 H 0 0 N N N 8.812 3.822 45.470 -1.212 0.795 1.613 14
14715VAL_LL HG22 2HG2 H 0 0 N N N 10.335 4.710 45.816 -0.348 2.028 0.663 15
14716VAL_LL HG23 3HG2 H 0 0 N N N 10.252 2.934 46.074 -2.118 1.889 0.541 16
14717#
14718loop_
14719_chem_comp_bond.comp_id
14720_chem_comp_bond.atom_id_1
14721_chem_comp_bond.atom_id_2
14722_chem_comp_bond.value_order
14723_chem_comp_bond.pdbx_aromatic_flag
14724_chem_comp_bond.pdbx_stereo_config
14725_chem_comp_bond.pdbx_ordinal
14726VAL_LL N CA SING N N 1
14727VAL_LL N H SING N N 2
14728VAL_LL CA C SING N N 3
14729VAL_LL CA CB SING N N 4
14730VAL_LL CA HA SING N N 5
14731VAL_LL C O DOUB N N 6
14732VAL_LL CB CG1 SING N N 7
14733VAL_LL CB CG2 SING N N 8
14734VAL_LL CB HB SING N N 9
14735VAL_LL CG1 HG11 SING N N 10
14736VAL_LL CG1 HG12 SING N N 11
14737VAL_LL CG1 HG13 SING N N 12
14738VAL_LL CG2 HG21 SING N N 13
14739VAL_LL CG2 HG22 SING N N 14
14740VAL_LL CG2 HG23 SING N N 15
14741#
14742loop_
14743_pdbx_chem_comp_descriptor.comp_id
14744_pdbx_chem_comp_descriptor.type
14745_pdbx_chem_comp_descriptor.program
14746_pdbx_chem_comp_descriptor.program_version
14747_pdbx_chem_comp_descriptor.descriptor
14748VAL_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])C(C)C
14749VAL_LL InChI InChI 1.01 InChI=1/C5H9NO/c1-4(2)5(6)3-7/h4-6H,1-2H3/q-2/t5-/m1/s1
14750VAL_LL SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H]([NH-])[C-]=O
14751VAL_LL SMILES CACTVS 3.341 CC(C)[CH]([NH-])[C-]=O
14752VAL_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H]([C-]=O)[NH-]
14753VAL_LL SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C([C-]=O)[NH-]
14754#
14755loop_
14756_pdbx_chem_comp_identifier.comp_id
14757_pdbx_chem_comp_identifier.type
14758_pdbx_chem_comp_identifier.program
14759_pdbx_chem_comp_identifier.program_version
14760_pdbx_chem_comp_identifier.identifier
14761VAL_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(1-methylethyl)-2-oxoethan-2-idyl]azanide
14762VAL_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-3-methyl-1-oxo-butan-2-yl]azanide
14763#
14764
14765
14766data_ASP_LL_DHD2
14767#
14768_chem_comp.id ASP_LL_DHD2
14769_chem_comp.name "L-ASPARTIC ACID-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2"
14770_chem_comp.type "L-PEPTIDE LINKING"
14771_chem_comp.pdbx_type ATOMP
14772_chem_comp.formula "C4 H4 N O3"
14773_chem_comp.mon_nstd_parent_comp_id ASP
14774_chem_comp.pdbx_synonyms ?
14775_chem_comp.pdbx_formal_charge -3
14776_chem_comp.pdbx_initial_date 2006-12-22
14777_chem_comp.pdbx_modified_date 2008-04-15
14778_chem_comp.pdbx_ambiguous_flag N
14779_chem_comp.pdbx_release_status REL
14780_chem_comp.pdbx_replaced_by ?
14781_chem_comp.pdbx_replaces ?
14782_chem_comp.formula_weight 114.079
14783_chem_comp.one_letter_code D
14784_chem_comp.three_letter_code ASP
14785_chem_comp.pdbx_model_coordinates_details ?
14786_chem_comp.pdbx_model_coordinates_missing_flag N
14787_chem_comp.pdbx_ideal_coordinates_details Corina
14788_chem_comp.pdbx_ideal_coordinates_missing_flag N
14789_chem_comp.pdbx_model_coordinates_db_code ?
14790_chem_comp.pdbx_processing_site ?
14791#
14792loop_
14793_chem_comp_atom.comp_id
14794_chem_comp_atom.atom_id
14795_chem_comp_atom.alt_atom_id
14796_chem_comp_atom.type_symbol
14797_chem_comp_atom.charge
14798_chem_comp_atom.pdbx_align
14799_chem_comp_atom.pdbx_aromatic_flag
14800_chem_comp_atom.pdbx_leaving_atom_flag
14801_chem_comp_atom.pdbx_stereo_config
14802_chem_comp_atom.model_Cartn_x
14803_chem_comp_atom.model_Cartn_y
14804_chem_comp_atom.model_Cartn_z
14805_chem_comp_atom.pdbx_model_Cartn_x_ideal
14806_chem_comp_atom.pdbx_model_Cartn_y_ideal
14807_chem_comp_atom.pdbx_model_Cartn_z_ideal
14808_chem_comp_atom.pdbx_ordinal
14809ASP_LL_DHD2 N N N -1 1 N N N 33.487 17.736 39.094 0.793 1.262 -0.667 1
14810ASP_LL_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 0.777 0.063 0.181 2
14811ASP_LL_DHD2 C C C -1 1 N N N 34.993 16.527 37.537 2.068 -0.695 0.004 3
14812ASP_LL_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 3.120 -0.165 0.268 4
14813ASP_LL_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 -0.398 -0.831 -0.222 5
14814ASP_LL_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 -1.693 -0.119 0.070 6
14815ASP_LL_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 -1.679 0.999 0.555 7
14816ASP_LL_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 -2.757 -0.661 -0.178 8
14817ASP_LL_DHD2 H H H 0 1 N N N 33.415 17.787 40.090 0.893 1.015 -1.640 9
14818ASP_LL_DHD2 HA HA H 0 1 N N N 35.356 18.461 38.395 0.669 0.357 1.225 10
14819ASP_LL_DHD2 HB2 1HB H 0 1 N N N 36.751 16.919 39.657 -0.337 -1.053 -1.287 11
14820ASP_LL_DHD2 HB3 2HB H 0 1 N N N 35.488 17.618 40.770 -0.358 -1.761 0.346 12
14821#
14822loop_
14823_chem_comp_bond.comp_id
14824_chem_comp_bond.atom_id_1
14825_chem_comp_bond.atom_id_2
14826_chem_comp_bond.value_order
14827_chem_comp_bond.pdbx_aromatic_flag
14828_chem_comp_bond.pdbx_stereo_config
14829_chem_comp_bond.pdbx_ordinal
14830ASP_LL_DHD2 N CA SING N N 1
14831ASP_LL_DHD2 N H SING N N 2
14832ASP_LL_DHD2 CA C SING N N 3
14833ASP_LL_DHD2 CA CB SING N N 4
14834ASP_LL_DHD2 CA HA SING N N 5
14835ASP_LL_DHD2 C O DOUB N N 6
14836ASP_LL_DHD2 CB CG SING N N 7
14837ASP_LL_DHD2 CB HB2 SING N N 8
14838ASP_LL_DHD2 CB HB3 SING N N 9
14839ASP_LL_DHD2 CG OD1 DOUB N N 10
14840ASP_LL_DHD2 CG OD2 SING N N 11
14841#
14842loop_
14843_pdbx_chem_comp_descriptor.comp_id
14844_pdbx_chem_comp_descriptor.type
14845_pdbx_chem_comp_descriptor.program
14846_pdbx_chem_comp_descriptor.program_version
14847_pdbx_chem_comp_descriptor.descriptor
14848ASP_LL_DHD2 SMILES ACDLabs 10.04 O=[C-]C([NH-])CC([O-])=O
14849ASP_LL_DHD2 InChI InChI 1.01 InChI=1/C4H5NO3/c5-3(2-6)1-4(7)8/h3,5H,1H2,(H,7,8)/q-2/p-1/t3-/m0/s1
14850ASP_LL_DHD2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CC([O-])=O)[C-]=O
14851ASP_LL_DHD2 SMILES CACTVS 3.341 [NH-][CH](CC([O-])=O)[C-]=O
14852ASP_LL_DHD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH-])C(=O)[O-]
14853ASP_LL_DHD2 SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH-])C(=O)[O-]
14854#
14855loop_
14856_pdbx_chem_comp_identifier.comp_id
14857_pdbx_chem_comp_identifier.type
14858_pdbx_chem_comp_identifier.program
14859_pdbx_chem_comp_identifier.program_version
14860_pdbx_chem_comp_identifier.identifier
14861ASP_LL_DHD2 "SYSTEMATIC NAME" ACDLabs 10.04 (3S)-3-azanidyl-4-oxobutan-4-idoate
14862ASP_LL_DHD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-azanidyl-4-oxo-butanoate
14863#
14864
14865
14866data_LYS_LL_DHZ3
14867#
14868_chem_comp.id LYS_LL_DHZ3
14869_chem_comp.name "L-LYSINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NZ"
14870_chem_comp.type "L-PEPTIDE LINKING"
14871_chem_comp.pdbx_type ATOMP
14872_chem_comp.formula "C6 H12 N2 O"
14873_chem_comp.mon_nstd_parent_comp_id LYS
14874_chem_comp.pdbx_synonyms ?
14875_chem_comp.pdbx_formal_charge -2
14876_chem_comp.pdbx_initial_date 2006-12-22
14877_chem_comp.pdbx_modified_date 2008-04-15
14878_chem_comp.pdbx_ambiguous_flag N
14879_chem_comp.pdbx_release_status REL
14880_chem_comp.pdbx_replaced_by ?
14881_chem_comp.pdbx_replaces ?
14882_chem_comp.formula_weight 128.172
14883_chem_comp.one_letter_code K
14884_chem_comp.three_letter_code LYS
14885_chem_comp.pdbx_model_coordinates_details ?
14886_chem_comp.pdbx_model_coordinates_missing_flag N
14887_chem_comp.pdbx_ideal_coordinates_details Corina
14888_chem_comp.pdbx_ideal_coordinates_missing_flag N
14889_chem_comp.pdbx_model_coordinates_db_code ?
14890_chem_comp.pdbx_processing_site ?
14891#
14892loop_
14893_chem_comp_atom.comp_id
14894_chem_comp_atom.atom_id
14895_chem_comp_atom.alt_atom_id
14896_chem_comp_atom.type_symbol
14897_chem_comp_atom.charge
14898_chem_comp_atom.pdbx_align
14899_chem_comp_atom.pdbx_aromatic_flag
14900_chem_comp_atom.pdbx_leaving_atom_flag
14901_chem_comp_atom.pdbx_stereo_config
14902_chem_comp_atom.model_Cartn_x
14903_chem_comp_atom.model_Cartn_y
14904_chem_comp_atom.model_Cartn_z
14905_chem_comp_atom.pdbx_model_Cartn_x_ideal
14906_chem_comp_atom.pdbx_model_Cartn_y_ideal
14907_chem_comp_atom.pdbx_model_Cartn_z_ideal
14908_chem_comp_atom.pdbx_ordinal
14909LYS_LL_DHZ3 N N N -1 1 N N N 37.577 40.385 -3.968 1.866 1.462 -0.307 1
14910LYS_LL_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 1.747 0.119 0.275 2
14911LYS_LL_DHZ3 C C C -1 1 N N N 38.094 38.304 -5.212 2.931 -0.715 -0.140 3
14912LYS_LL_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 4.049 -0.367 0.156 4
14913LYS_LL_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 0.459 -0.540 -0.222 5
14914LYS_LL_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 -0.748 0.238 0.304 6
14915LYS_LL_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.036 -0.421 -0.193 7
14916LYS_LL_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.244 0.358 0.333 8
14917LYS_LL_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 -4.481 -0.275 -0.144 9
14918LYS_LL_DHZ3 H H H 0 1 N N N 37.661 40.597 -2.994 1.894 1.418 -1.315 10
14919LYS_LL_DHZ3 HA HA H 0 1 N N N 39.343 40.030 -4.971 1.720 0.196 1.362 11
14920LYS_LL_DHZ3 HB2 1HB H 0 1 N N N 40.181 38.266 -3.502 0.446 -0.536 -1.312 12
14921LYS_LL_DHZ3 HB3 2HB H 0 1 N N N 39.731 39.795 -2.577 0.414 -1.567 0.138 13
14922LYS_LL_DHZ3 HG2 1HG H 0 1 N N N 38.426 38.662 -1.234 -0.736 0.235 1.394 14
14923LYS_LL_DHZ3 HG3 2HG H 0 1 N N N 37.534 37.951 -2.635 -0.704 1.266 -0.056 15
14924LYS_LL_DHZ3 HD2 1HD H 0 1 N N N 39.599 36.356 -2.834 -2.049 -0.417 -1.283 16
14925LYS_LL_DHZ3 HD3 2HD H 0 1 N N N 39.949 36.870 -1.142 -2.081 -1.448 0.167 17
14926LYS_LL_DHZ3 HE2 1HE H 0 1 N N N 37.566 35.297 -2.221 -3.231 0.354 1.423 18
14927LYS_LL_DHZ3 HE3 2HE H 0 1 N N N 38.573 34.948 -0.806 -3.199 1.385 -0.027 19
14928LYS_LL_DHZ3 HZ1 1HZ H 0 1 N N N 37.599 36.723 0.349 -5.293 0.221 0.191 20
14929LYS_LL_DHZ3 HZ2 2HZ H 0 1 N N N 36.971 37.415 -0.989 -4.487 -0.342 -1.151 21
14930#
14931loop_
14932_chem_comp_bond.comp_id
14933_chem_comp_bond.atom_id_1
14934_chem_comp_bond.atom_id_2
14935_chem_comp_bond.value_order
14936_chem_comp_bond.pdbx_aromatic_flag
14937_chem_comp_bond.pdbx_stereo_config
14938_chem_comp_bond.pdbx_ordinal
14939LYS_LL_DHZ3 N CA SING N N 1
14940LYS_LL_DHZ3 N H SING N N 2
14941LYS_LL_DHZ3 CA C SING N N 3
14942LYS_LL_DHZ3 CA CB SING N N 4
14943LYS_LL_DHZ3 CA HA SING N N 5
14944LYS_LL_DHZ3 C O DOUB N N 6
14945LYS_LL_DHZ3 CB CG SING N N 7
14946LYS_LL_DHZ3 CB HB2 SING N N 8
14947LYS_LL_DHZ3 CB HB3 SING N N 9
14948LYS_LL_DHZ3 CG CD SING N N 10
14949LYS_LL_DHZ3 CG HG2 SING N N 11
14950LYS_LL_DHZ3 CG HG3 SING N N 12
14951LYS_LL_DHZ3 CD CE SING N N 13
14952LYS_LL_DHZ3 CD HD2 SING N N 14
14953LYS_LL_DHZ3 CD HD3 SING N N 15
14954LYS_LL_DHZ3 CE NZ SING N N 16
14955LYS_LL_DHZ3 CE HE2 SING N N 17
14956LYS_LL_DHZ3 CE HE3 SING N N 18
14957LYS_LL_DHZ3 NZ HZ1 SING N N 19
14958LYS_LL_DHZ3 NZ HZ2 SING N N 20
14959#
14960loop_
14961_pdbx_chem_comp_descriptor.comp_id
14962_pdbx_chem_comp_descriptor.type
14963_pdbx_chem_comp_descriptor.program
14964_pdbx_chem_comp_descriptor.program_version
14965_pdbx_chem_comp_descriptor.descriptor
14966LYS_LL_DHZ3 SMILES ACDLabs 10.04 O=[C-]C([NH-])CCCCN
14967LYS_LL_DHZ3 InChI InChI 1.01 InChI=1/C6H12N2O/c7-4-2-1-3-6(8)5-9/h6,8H,1-4,7H2/q-2/t6-/m0/s1
14968LYS_LL_DHZ3 SMILES_CANONICAL CACTVS 3.341 NCCCC[C@H]([NH-])[C-]=O
14969LYS_LL_DHZ3 SMILES CACTVS 3.341 NCCCC[CH]([NH-])[C-]=O
14970LYS_LL_DHZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCN)C[C@@H]([C-]=O)[NH-]
14971LYS_LL_DHZ3 SMILES "OpenEye OEToolkits" 1.5.0 C(CCN)CC([C-]=O)[NH-]
14972#
14973loop_
14974_pdbx_chem_comp_identifier.comp_id
14975_pdbx_chem_comp_identifier.type
14976_pdbx_chem_comp_identifier.program
14977_pdbx_chem_comp_identifier.program_version
14978_pdbx_chem_comp_identifier.identifier
14979LYS_LL_DHZ3 "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(4-aminobutyl)-2-oxoethan-2-idyl]azanide
14980LYS_LL_DHZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-6-amino-1-oxo-hexan-2-yl]azanide
14981#
14982
14983
14984data_GIV
14985#
14986_chem_comp.id GIV
14987_chem_comp.name BETA-L-GALACTOPYRANOSE
14988_chem_comp.type "L-saccharide, beta linking"
14989_chem_comp.pdbx_type ATOMS
14990_chem_comp.formula "C6 H12 O6"
14991_chem_comp.mon_nstd_parent_comp_id ?
14992_chem_comp.pdbx_synonyms ?
14993_chem_comp.pdbx_formal_charge 0
14994_chem_comp.pdbx_initial_date 2012-02-06
14995_chem_comp.pdbx_modified_date 2019-12-09
14996_chem_comp.pdbx_ambiguous_flag N
14997_chem_comp.pdbx_release_status REL
14998_chem_comp.pdbx_replaced_by ?
14999_chem_comp.pdbx_replaces ?
15000_chem_comp.formula_weight 180.156
15001_chem_comp.one_letter_code ?
15002_chem_comp.three_letter_code GIV
15003_chem_comp.pdbx_model_coordinates_details ?
15004_chem_comp.pdbx_model_coordinates_missing_flag N
15005_chem_comp.pdbx_ideal_coordinates_details Corina
15006_chem_comp.pdbx_ideal_coordinates_missing_flag N
15007_chem_comp.pdbx_model_coordinates_db_code 4AHB
15008_chem_comp.pdbx_subcomponent_list ?
15009_chem_comp.pdbx_processing_site EBI
15010#
15011loop_
15012_chem_comp_atom.comp_id
15013_chem_comp_atom.atom_id
15014_chem_comp_atom.alt_atom_id
15015_chem_comp_atom.type_symbol
15016_chem_comp_atom.charge
15017_chem_comp_atom.pdbx_align
15018_chem_comp_atom.pdbx_aromatic_flag
15019_chem_comp_atom.pdbx_leaving_atom_flag
15020_chem_comp_atom.pdbx_stereo_config
15021_chem_comp_atom.model_Cartn_x
15022_chem_comp_atom.model_Cartn_y
15023_chem_comp_atom.model_Cartn_z
15024_chem_comp_atom.pdbx_model_Cartn_x_ideal
15025_chem_comp_atom.pdbx_model_Cartn_y_ideal
15026_chem_comp_atom.pdbx_model_Cartn_z_ideal
15027_chem_comp_atom.pdbx_component_atom_id
15028_chem_comp_atom.pdbx_component_comp_id
15029_chem_comp_atom.pdbx_ordinal
15030GIV C1 C1 C 0 1 N N S 22.522 40.994 -4.230 0.516 1.409 0.191 C1 GIV 1
15031GIV C2 C2 C 0 1 N N S 21.245 40.484 -3.572 1.522 0.302 -0.136 C2 GIV 2
15032GIV C3 C3 C 0 1 N N R 20.696 39.261 -4.298 1.103 -0.986 0.578 C3 GIV 3
15033GIV C4 C4 C 0 1 N N S 21.759 38.174 -4.241 -0.322 -1.352 0.152 C4 GIV 4
15034GIV C5 C5 C 0 1 N N S 23.026 38.773 -4.885 -1.258 -0.182 0.468 C5 GIV 5
15035GIV C6 C6 C 0 1 N N N 24.201 37.833 -4.900 -2.672 -0.516 -0.009 C6 GIV 6
15036GIV O1 O1 O 0 1 N Y N 23.017 42.082 -3.450 0.870 2.599 -0.517 O1 GIV 7
15037GIV O3 O3 O 0 1 N N N 19.415 38.891 -3.735 1.995 -2.044 0.220 O3 GIV 8
15038GIV O4 O4 O 0 1 N N N 22.081 37.828 -2.887 -0.348 -1.618 -1.251 O4 GIV 9
15039GIV O5 O5 O 0 1 N N N 23.429 39.925 -4.148 -0.793 0.992 -0.202 O5 GIV 10
15040GIV O6 O6 O 0 1 N N N 25.274 38.459 -5.632 -3.567 0.525 0.389 O6 GIV 11
15041GIV O2 O2 O 0 1 N N N 20.291 41.503 -3.558 2.823 0.693 0.309 O2 GIV 12
15042GIV H1 H1 H 0 1 N N N 22.324 41.293 -5.270 0.528 1.606 1.263 H1 GIV 13
15043GIV H2 H2 H 0 1 N N N 21.488 40.188 -2.541 1.540 0.132 -1.213 H2 GIV 14
15044GIV HA HA H 0 1 N Y N 23.815 42.417 -3.843 0.274 3.343 -0.357 HA GIV 15
15045GIV H3 H3 H 0 1 N N N 20.552 39.535 -5.354 1.133 -0.831 1.657 H3 GIV 16
15046GIV HB HB H 0 1 N Y N 19.495 41.186 -3.148 3.151 1.506 -0.100 HB GIV 17
15047GIV H4 H4 H 0 1 N N N 21.431 37.294 -4.813 -0.650 -2.237 0.698 H4 GIV 18
15048GIV HC HC H 0 1 N Y N 19.077 38.129 -4.190 2.918 -1.876 0.455 HC GIV 19
15049GIV H5 H5 H 0 1 N N N 22.786 39.057 -5.920 -1.269 -0.006 1.544 H5 GIV 20
15050GIV HD HD H 0 1 N Y N 22.745 37.149 -2.883 0.227 -2.347 -1.524 HD GIV 21
15051GIV H61C H61C H 0 0 N N N 24.525 37.627 -3.869 -2.678 -0.604 -1.095 H61C GIV 22
15052GIV H62C H62C H 0 0 N N N 23.917 36.890 -5.391 -2.992 -1.459 0.434 H62C GIV 23
15053GIV H6 H6 H 0 1 N Y N 26.026 37.878 -5.652 -4.484 0.379 0.119 H6 GIV 24
15054#
15055loop_
15056_chem_comp_bond.comp_id
15057_chem_comp_bond.atom_id_1
15058_chem_comp_bond.atom_id_2
15059_chem_comp_bond.value_order
15060_chem_comp_bond.pdbx_aromatic_flag
15061_chem_comp_bond.pdbx_stereo_config
15062_chem_comp_bond.pdbx_ordinal
15063GIV C1 C2 SING N N 1
15064GIV C1 O1 SING N N 2
15065GIV C1 O5 SING N N 3
15066GIV C2 C3 SING N N 4
15067GIV C2 O2 SING N N 5
15068GIV C3 C4 SING N N 6
15069GIV C3 O3 SING N N 7
15070GIV C4 C5 SING N N 8
15071GIV C4 O4 SING N N 9
15072GIV C5 C6 SING N N 10
15073GIV C5 O5 SING N N 11
15074GIV C6 O6 SING N N 12
15075GIV C1 H1 SING N N 13
15076GIV C2 H2 SING N N 14
15077GIV O1 HA SING N N 15
15078GIV C3 H3 SING N N 16
15079GIV O2 HB SING N N 17
15080GIV C4 H4 SING N N 18
15081GIV O3 HC SING N N 19
15082GIV C5 H5 SING N N 20
15083GIV O4 HD SING N N 21
15084GIV C6 H61C SING N N 22
15085GIV C6 H62C SING N N 23
15086GIV O6 H6 SING N N 24
15087#
15088loop_
15089_pdbx_chem_comp_descriptor.comp_id
15090_pdbx_chem_comp_descriptor.type
15091_pdbx_chem_comp_descriptor.program
15092_pdbx_chem_comp_descriptor.program_version
15093_pdbx_chem_comp_descriptor.descriptor
15094GIV SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO"
15095GIV InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1"
15096GIV InChIKey InChI 1.03 WQZGKKKJIJFFOK-KGJVWPDLSA-N
15097GIV SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O"
15098GIV SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
15099GIV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O"
15100GIV SMILES "OpenEye OEToolkits" 1.9.2 "C(C1C(C(C(C(O1)O)O)O)O)O"
15101#
15102loop_
15103_pdbx_chem_comp_identifier.comp_id
15104_pdbx_chem_comp_identifier.type
15105_pdbx_chem_comp_identifier.program
15106_pdbx_chem_comp_identifier.program_version
15107_pdbx_chem_comp_identifier.identifier
15108GIV "SYSTEMATIC NAME" ACDLabs 12.01 beta-L-galactopyranose
15109GIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
15110GIV "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LGalpb
15111GIV "COMMON NAME" GMML 1.0 b-L-galactopyranose
15112GIV "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Galp
15113GIV "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gal
15114#
15115loop_
15116_pdbx_chem_comp_feature.comp_id
15117_pdbx_chem_comp_feature.source
15118_pdbx_chem_comp_feature.type
15119_pdbx_chem_comp_feature.value
15120GIV PDB "CARBOHYDRATE ISOMER" L
15121GIV PDB "CARBOHYDRATE RING" pyranose
15122GIV PDB "CARBOHYDRATE ANOMER" beta
15123#
15124loop_
15125_pdbx_chem_comp_audit.comp_id
15126_pdbx_chem_comp_audit.action_type
15127_pdbx_chem_comp_audit.date
15128_pdbx_chem_comp_audit.processing_site
15129GIV "Create component" 2012-02-06 EBI
15130GIV "Initial release" 2013-02-15 RCSB
15131GIV "Modify descriptor" 2014-09-05 RCSB
15132GIV "Other modification" 2019-08-12 RCSB
15133GIV "Other modification" 2019-12-19 RCSB
15134#
15135
15136
15137data_GDP
15138#
15139_chem_comp.id GDP
15140_chem_comp.name "GUANOSINE-5'-DIPHOSPHATE"
15141_chem_comp.type "RNA LINKING"
15142_chem_comp.pdbx_type HETAIN
15143_chem_comp.formula "C10 H15 N5 O11 P2"
15144_chem_comp.mon_nstd_parent_comp_id G
15145_chem_comp.pdbx_synonyms ?
15146_chem_comp.pdbx_formal_charge 0
15147_chem_comp.pdbx_initial_date 1999-07-08
15148_chem_comp.pdbx_modified_date 2014-05-12
15149_chem_comp.pdbx_ambiguous_flag N
15150_chem_comp.pdbx_release_status REL
15151_chem_comp.pdbx_replaced_by ?
15152_chem_comp.pdbx_replaces ?
15153_chem_comp.formula_weight 443.201
15154_chem_comp.one_letter_code G
15155_chem_comp.three_letter_code GDP
15156_chem_comp.pdbx_model_coordinates_details ?
15157_chem_comp.pdbx_model_coordinates_missing_flag N
15158_chem_comp.pdbx_ideal_coordinates_details Corina
15159_chem_comp.pdbx_ideal_coordinates_missing_flag N
15160_chem_comp.pdbx_model_coordinates_db_code 1EK0
15161_chem_comp.pdbx_subcomponent_list ?
15162_chem_comp.pdbx_processing_site EBI
15163#
15164loop_
15165_chem_comp_atom.comp_id
15166_chem_comp_atom.atom_id
15167_chem_comp_atom.alt_atom_id
15168_chem_comp_atom.type_symbol
15169_chem_comp_atom.charge
15170_chem_comp_atom.pdbx_align
15171_chem_comp_atom.pdbx_aromatic_flag
15172_chem_comp_atom.pdbx_leaving_atom_flag
15173_chem_comp_atom.pdbx_stereo_config
15174_chem_comp_atom.model_Cartn_x
15175_chem_comp_atom.model_Cartn_y
15176_chem_comp_atom.model_Cartn_z
15177_chem_comp_atom.pdbx_model_Cartn_x_ideal
15178_chem_comp_atom.pdbx_model_Cartn_y_ideal
15179_chem_comp_atom.pdbx_model_Cartn_z_ideal
15180_chem_comp_atom.pdbx_component_atom_id
15181_chem_comp_atom.pdbx_component_comp_id
15182_chem_comp_atom.pdbx_ordinal
15183GDP PB PB P 0 1 N N N 13.635 17.027 28.402 -5.743 -1.471 0.475 PB GDP 1
15184GDP O1B O1B O 0 1 N N N 14.317 18.299 28.131 -6.829 -0.831 -0.300 O1B GDP 2
15185GDP O2B O2B O 0 1 N N N 14.465 15.868 28.851 -6.293 -1.885 1.930 O2B GDP 3
15186GDP O3B O3B O 0 1 N N N 12.657 17.014 29.609 -5.234 -2.787 -0.301 O3B GDP 4
15187GDP O3A O3A O 0 1 N N N 13.031 16.438 26.904 -4.519 -0.438 0.638 O3A GDP 5
15188GDP PA PA P 0 1 N N N 12.164 17.382 25.843 -3.821 0.633 -0.340 PA GDP 6
15189GDP O1A O1A O 0 1 N N N 11.308 16.310 25.239 -3.718 0.063 -1.702 O1A GDP 7
15190GDP O2A O2A O 0 1 N N N 11.654 18.737 26.082 -4.708 1.976 -0.386 O2A GDP 8
15191GDP "O5'" "O5'" O 0 1 N N N 13.417 17.470 24.852 -2.348 0.981 0.208 "O5'" GDP 9
15192GDP "C5'" "C5'" C 0 1 N N N 14.543 18.324 25.037 -1.434 1.823 -0.497 "C5'" GDP 10
15193GDP "C4'" "C4'" C 0 1 N N R 15.043 18.710 23.648 -0.133 1.943 0.299 "C4'" GDP 11
15194GDP "O4'" "O4'" O 0 1 N N N 15.183 17.536 22.793 0.533 0.670 0.344 "O4'" GDP 12
15195GDP "C3'" "C3'" C 0 1 N N S 13.926 19.400 22.829 0.820 2.933 -0.399 "C3'" GDP 13
15196GDP "O3'" "O3'" O 0 1 N N N 14.002 20.787 23.226 1.125 4.028 0.467 "O3'" GDP 14
15197GDP "C2'" "C2'" C 0 1 N N R 14.511 19.303 21.406 2.091 2.098 -0.686 "C2'" GDP 15
15198GDP "O2'" "O2'" O 0 1 N N N 15.627 20.165 21.220 3.271 2.861 -0.428 "O2'" GDP 16
15199GDP "C1'" "C1'" C 0 1 N N R 15.015 17.874 21.438 1.952 0.935 0.329 "C1'" GDP 17
15200GDP N9 N9 N 0 1 Y N N 13.968 16.928 20.922 2.691 -0.243 -0.132 N9 GDP 18
15201GDP C8 C8 C 0 1 Y N N 13.129 16.056 21.555 2.200 -1.252 -0.908 C8 GDP 19
15202GDP N7 N7 N 0 1 Y N N 12.358 15.405 20.737 3.131 -2.134 -1.125 N7 GDP 20
15203GDP C5 C5 C 0 1 Y N N 12.701 15.869 19.474 4.272 -1.746 -0.504 C5 GDP 21
15204GDP C6 C6 C 0 1 N N N 12.214 15.545 18.183 5.571 -2.295 -0.396 C6 GDP 22
15205GDP O6 O6 O 0 1 N N N 11.326 14.728 17.882 5.850 -3.350 -0.939 O6 GDP 23
15206GDP N1 N1 N 0 1 N N N 12.870 16.282 17.187 6.495 -1.620 0.324 N1 GDP 24
15207GDP C2 C2 C 0 1 N N N 13.858 17.205 17.402 6.171 -0.441 0.927 C2 GDP 25
15208GDP N2 N2 N 0 1 N N N 14.348 17.795 16.316 7.130 0.222 1.651 N2 GDP 26
15209GDP N3 N3 N 0 1 N N N 14.329 17.524 18.614 4.968 0.079 0.834 N3 GDP 27
15210GDP C4 C4 C 0 1 Y N N 13.701 16.819 19.565 4.003 -0.529 0.133 C4 GDP 28
15211GDP HOB2 HOB2 H 0 0 N N N 15.376 16.131 28.902 -7.033 -2.508 1.908 HOB2 GDP 29
15212GDP HOB3 HOB3 H 0 0 N N N 12.643 17.873 30.015 -4.521 -3.259 0.151 HOB3 GDP 30
15213GDP HOA2 HOA2 H 0 0 N N N 10.749 18.789 25.799 -4.818 2.404 0.474 HOA2 GDP 31
15214GDP "H5'" "H5'1" H 0 1 N N N 14.247 19.224 25.596 -1.222 1.390 -1.475 "H5'" GDP 32
15215GDP "H5''" "H5'2" H 0 0 N N N 15.333 17.793 25.589 -1.874 2.811 -0.625 "H5''" GDP 33
15216GDP "H4'" "H4'" H 0 1 N N N 15.955 19.324 23.692 -0.349 2.285 1.312 "H4'" GDP 34
15217GDP "H3'" "H3'" H 0 1 N N N 12.939 18.927 22.938 0.380 3.294 -1.329 "H3'" GDP 35
15218GDP "HO3'" "HO3'" H 0 0 N Y N 13.340 21.286 22.762 1.722 4.683 0.078 "HO3'" GDP 36
15219GDP "H2'" "H2'" H 0 1 N N N 13.729 19.439 20.644 2.088 1.724 -1.710 "H2'" GDP 37
15220GDP "HO2'" "HO2'" H 0 0 N N N 15.954 20.073 20.333 3.357 3.652 -0.979 "HO2'" GDP 38
15221GDP "H1'" "H1'" H 0 1 N N N 15.948 17.778 20.863 2.295 1.244 1.316 "H1'" GDP 39
15222GDP H8 H8 H 0 1 N N N 13.109 15.921 22.626 1.190 -1.310 -1.285 H8 GDP 40
15223GDP HN1 HN1 H 0 1 N N N 12.593 16.120 16.240 7.392 -1.977 0.412 HN1 GDP 41
15224GDP HN21 HN21 H 0 0 N N N 15.071 18.480 16.402 8.023 -0.150 1.728 HN21 GDP 42
15225GDP HN22 HN22 H 0 0 N N N 13.993 17.554 15.413 6.915 1.062 2.086 HN22 GDP 43
15226#
15227loop_
15228_chem_comp_bond.comp_id
15229_chem_comp_bond.atom_id_1
15230_chem_comp_bond.atom_id_2
15231_chem_comp_bond.value_order
15232_chem_comp_bond.pdbx_aromatic_flag
15233_chem_comp_bond.pdbx_stereo_config
15234_chem_comp_bond.pdbx_ordinal
15235GDP PB O1B DOUB N N 1
15236GDP PB O2B SING N N 2
15237GDP PB O3B SING N N 3
15238GDP PB O3A SING N N 4
15239GDP O2B HOB2 SING N N 5
15240GDP O3B HOB3 SING N N 6
15241GDP O3A PA SING N N 7
15242GDP PA O1A DOUB N N 8
15243GDP PA O2A SING N N 9
15244GDP PA "O5'" SING N N 10
15245GDP O2A HOA2 SING N N 11
15246GDP "O5'" "C5'" SING N N 12
15247GDP "C5'" "C4'" SING N N 13
15248GDP "C5'" "H5'" SING N N 14
15249GDP "C5'" "H5''" SING N N 15
15250GDP "C4'" "O4'" SING N N 16
15251GDP "C4'" "C3'" SING N N 17
15252GDP "C4'" "H4'" SING N N 18
15253GDP "O4'" "C1'" SING N N 19
15254GDP "C3'" "O3'" SING N N 20
15255GDP "C3'" "C2'" SING N N 21
15256GDP "C3'" "H3'" SING N N 22
15257GDP "O3'" "HO3'" SING N N 23
15258GDP "C2'" "O2'" SING N N 24
15259GDP "C2'" "C1'" SING N N 25
15260GDP "C2'" "H2'" SING N N 26
15261GDP "O2'" "HO2'" SING N N 27
15262GDP "C1'" N9 SING N N 28
15263GDP "C1'" "H1'" SING N N 29
15264GDP N9 C8 SING Y N 30
15265GDP N9 C4 SING Y N 31
15266GDP C8 N7 DOUB Y N 32
15267GDP C8 H8 SING N N 33
15268GDP N7 C5 SING Y N 34
15269GDP C5 C6 SING N N 35
15270GDP C5 C4 DOUB Y N 36
15271GDP C6 O6 DOUB N N 37
15272GDP C6 N1 SING N N 38
15273GDP N1 C2 SING N N 39
15274GDP N1 HN1 SING N N 40
15275GDP C2 N2 SING N N 41
15276GDP C2 N3 DOUB N N 42
15277GDP N2 HN21 SING N N 43
15278GDP N2 HN22 SING N N 44
15279GDP N3 C4 SING N N 45
15280#
15281loop_
15282_pdbx_chem_comp_descriptor.comp_id
15283_pdbx_chem_comp_descriptor.type
15284_pdbx_chem_comp_descriptor.program
15285_pdbx_chem_comp_descriptor.program_version
15286_pdbx_chem_comp_descriptor.descriptor
15287GDP SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O"
15288GDP InChI InChI 1.03 "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1"
15289GDP InChIKey InChI 1.03 QGWNDRXFNXRZMB-UUOKFMHZSA-N
15290GDP SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"
15291GDP SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O"
15292GDP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N"
15293GDP SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N"
15294#
15295loop_
15296_pdbx_chem_comp_identifier.comp_id
15297_pdbx_chem_comp_identifier.type
15298_pdbx_chem_comp_identifier.program
15299_pdbx_chem_comp_identifier.program_version
15300_pdbx_chem_comp_identifier.identifier
15301GDP "SYSTEMATIC NAME" ACDLabs 12.01
15302;guanosine 5'-(trihydrogen diphosphate)
15303;
15304GDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate"
15305#
15306loop_
15307_pdbx_chem_comp_audit.comp_id
15308_pdbx_chem_comp_audit.action_type
15309_pdbx_chem_comp_audit.date
15310_pdbx_chem_comp_audit.processing_site
15311GDP "Create component" 1999-07-08 EBI
15312GDP "Modify descriptor" 2011-06-04 RCSB
15313GDP "Other modification" 2014-05-12 RCSB
15314#
15315
15316
15317data_HIS_LSN3
15318#
15319_chem_comp.id HIS_LSN3
15320_chem_comp.name "L-HISTIDINE N-TERMINAL PROTONATED FRAGMENT"
15321_chem_comp.type "L-PEPTIDE LINKING"
15322_chem_comp.pdbx_type ATOMP
15323_chem_comp.formula "C6 H10 N3 O"
15324_chem_comp.mon_nstd_parent_comp_id HIS
15325_chem_comp.pdbx_synonyms ?
15326_chem_comp.pdbx_formal_charge 1
15327_chem_comp.pdbx_initial_date 2006-12-20
15328_chem_comp.pdbx_modified_date 2008-04-15
15329_chem_comp.pdbx_ambiguous_flag N
15330_chem_comp.pdbx_release_status REL
15331_chem_comp.pdbx_replaced_by ?
15332_chem_comp.pdbx_replaces ?
15333_chem_comp.formula_weight 140.163
15334_chem_comp.one_letter_code H
15335_chem_comp.three_letter_code HIS
15336_chem_comp.pdbx_model_coordinates_details ?
15337_chem_comp.pdbx_model_coordinates_missing_flag N
15338_chem_comp.pdbx_ideal_coordinates_details Corina
15339_chem_comp.pdbx_ideal_coordinates_missing_flag N
15340_chem_comp.pdbx_model_coordinates_db_code ?
15341_chem_comp.pdbx_processing_site ?
15342#
15343loop_
15344_chem_comp_atom.comp_id
15345_chem_comp_atom.atom_id
15346_chem_comp_atom.alt_atom_id
15347_chem_comp_atom.type_symbol
15348_chem_comp_atom.charge
15349_chem_comp_atom.pdbx_align
15350_chem_comp_atom.pdbx_aromatic_flag
15351_chem_comp_atom.pdbx_leaving_atom_flag
15352_chem_comp_atom.pdbx_stereo_config
15353_chem_comp_atom.model_Cartn_x
15354_chem_comp_atom.model_Cartn_y
15355_chem_comp_atom.model_Cartn_z
15356_chem_comp_atom.pdbx_model_Cartn_x_ideal
15357_chem_comp_atom.pdbx_model_Cartn_y_ideal
15358_chem_comp_atom.pdbx_model_Cartn_z_ideal
15359_chem_comp_atom.pdbx_ordinal
15360HIS_LSN3 N N N 1 1 N N N 33.472 42.685 -4.610 -1.349 1.305 -0.482 1
15361HIS_LSN3 CA CA C 0 1 N N S 33.414 41.686 -5.673 -1.434 -0.123 -0.151 2
15362HIS_LSN3 C C C -1 1 N N N 33.773 42.279 -7.040 -2.819 -0.442 0.349 3
15363HIS_LSN3 O O O 0 1 N N N 33.497 43.444 -7.337 -3.777 -0.250 -0.361 4
15364HIS_LSN3 CB CB C 0 1 N N N 32.005 41.080 -5.734 -0.410 -0.457 0.936 5
15365HIS_LSN3 CG CG C 0 1 Y N N 31.888 39.902 -6.651 0.981 -0.255 0.395 6
15366HIS_LSN3 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 1.726 0.853 0.529 7
15367HIS_LSN3 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 1.698 -1.157 -0.303 8
15368HIS_LSN3 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 2.875 0.673 -0.064 9
15369HIS_LSN3 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 2.898 -0.568 -0.596 10
15370HIS_LSN3 HA HA H 0 1 N N N 34.155 40.908 -5.439 -1.224 -0.716 -1.041 11
15371HIS_LSN3 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 -0.565 0.198 1.794 12
15372HIS_LSN3 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 -0.533 -1.495 1.245 13
15373HIS_LSN3 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 1.454 1.660 0.992 14
15374HIS_LSN3 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 1.385 -2.153 -0.578 15
15375HIS_LSN3 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 3.675 1.397 -0.119 16
15376HIS_LSN3 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 3.630 -0.968 -1.092 17
15377HIS_LSN3 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 -0.422 1.519 -0.816 18
15378HIS_LSN3 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 -2.024 1.525 -1.199 19
15379HIS_LSN3 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 -1.544 1.854 0.343 20
15380#
15381loop_
15382_chem_comp_bond.comp_id
15383_chem_comp_bond.atom_id_1
15384_chem_comp_bond.atom_id_2
15385_chem_comp_bond.value_order
15386_chem_comp_bond.pdbx_aromatic_flag
15387_chem_comp_bond.pdbx_stereo_config
15388_chem_comp_bond.pdbx_ordinal
15389HIS_LSN3 N CA SING N N 1
15390HIS_LSN3 CA C SING N N 2
15391HIS_LSN3 CA CB SING N N 3
15392HIS_LSN3 CA HA SING N N 4
15393HIS_LSN3 C O DOUB N N 5
15394HIS_LSN3 CB CG SING N N 6
15395HIS_LSN3 CB HB2 SING N N 7
15396HIS_LSN3 CB HB3 SING N N 8
15397HIS_LSN3 CG ND1 SING Y N 9
15398HIS_LSN3 CG CD2 DOUB Y N 10
15399HIS_LSN3 ND1 CE1 DOUB Y N 11
15400HIS_LSN3 ND1 HD1 SING N N 12
15401HIS_LSN3 CD2 NE2 SING Y N 13
15402HIS_LSN3 CD2 HD2 SING N N 14
15403HIS_LSN3 CE1 NE2 SING Y N 15
15404HIS_LSN3 CE1 HE1 SING N N 16
15405HIS_LSN3 NE2 HE2 SING N N 17
15406HIS_LSN3 H1 N SING N N 18
15407HIS_LSN3 H2 N SING N N 19
15408HIS_LSN3 H3 N SING N N 20
15409#
15410loop_
15411_pdbx_chem_comp_descriptor.comp_id
15412_pdbx_chem_comp_descriptor.type
15413_pdbx_chem_comp_descriptor.program
15414_pdbx_chem_comp_descriptor.program_version
15415_pdbx_chem_comp_descriptor.descriptor
15416HIS_LSN3 SMILES ACDLabs 10.04 O=[C-]C(Cc1cnc[nH+]1)[NH3+]
15417HIS_LSN3 InChI InChI 1.01 InChI=1/C6H8N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5H,1,7H2,(H,8,9)/q-1/p+2/t5-/m0/s1
15418HIS_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[nH]c[nH+]1)[C-]=O
15419HIS_LSN3 SMILES CACTVS 3.341 [NH3+][CH](Cc1c[nH]c[nH+]1)[C-]=O
15420HIS_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)C[C@@H]([C-]=O)[NH3+]
15421HIS_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)CC([C-]=O)[NH3+]
15422#
15423loop_
15424_pdbx_chem_comp_identifier.comp_id
15425_pdbx_chem_comp_identifier.type
15426_pdbx_chem_comp_identifier.program
15427_pdbx_chem_comp_identifier.program_version
15428_pdbx_chem_comp_identifier.identifier
15429HIS_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)-1-oxopropan-1-ide
15430HIS_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxo-propan-2-yl]azanium
15431#
15432
15433
15434data_4PQ
15435#
15436_chem_comp.id 4PQ
15437_chem_comp.name 5-hydroxy-L-tryptophan
15438_chem_comp.type "L-peptide linking"
15439_chem_comp.pdbx_type ATOMP
15440_chem_comp.formula "C11 H12 N2 O3"
15441_chem_comp.mon_nstd_parent_comp_id TRP
15442_chem_comp.pdbx_synonyms Oxitriptan
15443_chem_comp.pdbx_formal_charge 0
15444_chem_comp.pdbx_initial_date 2015-05-01
15445_chem_comp.pdbx_modified_date 2017-01-06
15446_chem_comp.pdbx_ambiguous_flag N
15447_chem_comp.pdbx_release_status REL
15448_chem_comp.pdbx_replaced_by ?
15449_chem_comp.pdbx_replaces ?
15450_chem_comp.formula_weight 220.225
15451_chem_comp.one_letter_code ?
15452_chem_comp.three_letter_code 4PQ
15453_chem_comp.pdbx_model_coordinates_details ?
15454_chem_comp.pdbx_model_coordinates_missing_flag N
15455_chem_comp.pdbx_ideal_coordinates_details Corina
15456_chem_comp.pdbx_ideal_coordinates_missing_flag N
15457_chem_comp.pdbx_model_coordinates_db_code 4ZAQ
15458_chem_comp.pdbx_subcomponent_list ?
15459_chem_comp.pdbx_processing_site RCSB
15460#
15461loop_
15462_chem_comp_atom.comp_id
15463_chem_comp_atom.atom_id
15464_chem_comp_atom.alt_atom_id
15465_chem_comp_atom.type_symbol
15466_chem_comp_atom.charge
15467_chem_comp_atom.pdbx_align
15468_chem_comp_atom.pdbx_aromatic_flag
15469_chem_comp_atom.pdbx_leaving_atom_flag
15470_chem_comp_atom.pdbx_stereo_config
15471_chem_comp_atom.model_Cartn_x
15472_chem_comp_atom.model_Cartn_y
15473_chem_comp_atom.model_Cartn_z
15474_chem_comp_atom.pdbx_model_Cartn_x_ideal
15475_chem_comp_atom.pdbx_model_Cartn_y_ideal
15476_chem_comp_atom.pdbx_model_Cartn_z_ideal
15477_chem_comp_atom.pdbx_component_atom_id
15478_chem_comp_atom.pdbx_component_comp_id
15479_chem_comp_atom.pdbx_ordinal
154804PQ N N1 N 0 1 N N N 8.636 5.737 84.122 1.463 -1.106 -1.010 N 4PQ 1
154814PQ CA C1 C 0 1 N N S 7.353 6.207 84.522 2.211 0.024 -0.444 CA 4PQ 2
154824PQ CB C2 C 0 1 N N N 6.262 5.323 83.967 1.488 0.540 0.802 CB 4PQ 3
154834PQ CG C3 C 0 1 Y N N 6.428 3.869 84.340 0.148 1.105 0.408 CG 4PQ 4
154844PQ CD1 C4 C 0 1 Y N N 6.167 3.340 85.540 -0.131 2.393 0.149 CD1 4PQ 5
154854PQ NE1 N2 N 0 1 Y N N 6.434 2.027 85.385 -1.452 2.528 -0.176 NE1 4PQ 6
154864PQ CE2 C5 C 0 1 Y N N 6.870 1.676 84.089 -2.073 1.297 -0.133 CE2 4PQ 7
154874PQ CZ2 C6 C 0 1 Y N N 7.230 0.507 83.537 -3.378 0.877 -0.371 CZ2 4PQ 8
154884PQ CH2 C7 C 0 1 Y N N 7.643 0.464 82.202 -3.706 -0.454 -0.245 CH2 4PQ 9
154894PQ CZ3 C8 C 0 1 Y N N 7.642 1.696 81.457 -2.742 -1.391 0.119 CZ3 4PQ 10
154904PQ CE3 C9 C 0 1 Y N N 7.243 2.928 82.060 -1.441 -0.994 0.359 CE3 4PQ 11
154914PQ CD2 C10 C 0 1 Y N N 6.871 2.906 83.376 -1.096 0.353 0.229 CD2 4PQ 12
154924PQ C C11 C 0 1 N N N 7.220 6.271 86.018 3.598 -0.428 -0.069 C 4PQ 13
154934PQ OXT O1 O 0 1 N Y N 8.228 6.125 86.741 4.580 0.475 0.085 OXT 4PQ 14
154944PQ O O2 O 0 1 N N N 6.093 6.488 86.526 3.828 -1.603 0.093 O 4PQ 15
154954PQ OAD O3 O 0 1 N N N 8.044 1.678 80.115 -3.084 -2.701 0.245 OAD 4PQ 16
154964PQ H1 H1 H 0 1 N N N 9.343 6.335 84.499 1.885 -1.424 -1.870 H1 4PQ 17
154974PQ H2 H2 H 0 1 N Y N 8.771 4.806 84.462 1.389 -1.860 -0.344 H2 4PQ 18
154984PQ H4 H4 H 0 1 N N N 7.202 7.221 84.124 2.276 0.823 -1.183 H4 4PQ 19
154994PQ H5 H5 H 0 1 N N N 6.269 5.406 82.870 1.344 -0.281 1.505 H5 4PQ 20
155004PQ H6 H6 H 0 1 N N N 5.295 5.675 84.355 2.087 1.320 1.273 H6 4PQ 21
155014PQ H7 H7 H 0 1 N N N 5.822 3.847 86.429 0.583 3.202 0.192 H7 4PQ 22
155024PQ H8 H8 H 0 1 N N N 6.332 1.361 86.124 -1.888 3.364 -0.403 H8 4PQ 23
155034PQ H9 H9 H 0 1 N N N 7.201 -0.400 84.123 -4.134 1.595 -0.654 H9 4PQ 24
155044PQ H10 H10 H 0 1 N N N 7.953 -0.464 81.744 -4.720 -0.775 -0.430 H10 4PQ 25
155054PQ H11 H11 H 0 1 N N N 7.235 3.848 81.494 -0.695 -1.721 0.642 H11 4PQ 26
155064PQ HXT HXT H 0 1 N Y N 7.978 6.206 87.654 5.453 0.137 0.326 HXT 4PQ 27
155074PQ H13 H13 H 0 1 N N N 8.276 0.791 79.865 -3.380 -2.947 1.132 H13 4PQ 28
15508#
15509loop_
15510_chem_comp_bond.comp_id
15511_chem_comp_bond.atom_id_1
15512_chem_comp_bond.atom_id_2
15513_chem_comp_bond.value_order
15514_chem_comp_bond.pdbx_aromatic_flag
15515_chem_comp_bond.pdbx_stereo_config
15516_chem_comp_bond.pdbx_ordinal
155174PQ OAD CZ3 SING N N 1
155184PQ CZ3 CE3 DOUB Y N 2
155194PQ CZ3 CH2 SING Y N 3
155204PQ CE3 CD2 SING Y N 4
155214PQ CH2 CZ2 DOUB Y N 5
155224PQ CD2 CE2 DOUB Y N 6
155234PQ CD2 CG SING Y N 7
155244PQ CZ2 CE2 SING Y N 8
155254PQ CB CG SING N N 9
155264PQ CB CA SING N N 10
155274PQ CE2 NE1 SING Y N 11
155284PQ N CA SING N N 12
155294PQ CG CD1 DOUB Y N 13
155304PQ CA C SING N N 14
155314PQ NE1 CD1 SING Y N 15
155324PQ C O DOUB N N 16
155334PQ C OXT SING N N 17
155344PQ N H1 SING N N 18
155354PQ N H2 SING N N 19
155364PQ CA H4 SING N N 20
155374PQ CB H5 SING N N 21
155384PQ CB H6 SING N N 22
155394PQ CD1 H7 SING N N 23
155404PQ NE1 H8 SING N N 24
155414PQ CZ2 H9 SING N N 25
155424PQ CH2 H10 SING N N 26
155434PQ CE3 H11 SING N N 27
155444PQ OXT HXT SING N N 28
155454PQ OAD H13 SING N N 29
15546#
15547loop_
15548_pdbx_chem_comp_descriptor.comp_id
15549_pdbx_chem_comp_descriptor.type
15550_pdbx_chem_comp_descriptor.program
15551_pdbx_chem_comp_descriptor.program_version
15552_pdbx_chem_comp_descriptor.descriptor
155534PQ SMILES ACDLabs 12.01 "NC(C(=O)O)Cc1cnc2ccc(cc12)O"
155544PQ InChI InChI 1.03 "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1"
155554PQ InChIKey InChI 1.03 LDCYZAJDBXYCGN-VIFPVBQESA-N
155564PQ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O"
155574PQ SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O"
155584PQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N"
155594PQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)c(c[nH]2)CC(C(=O)O)N"
15560#
15561loop_
15562_pdbx_chem_comp_identifier.comp_id
15563_pdbx_chem_comp_identifier.type
15564_pdbx_chem_comp_identifier.program
15565_pdbx_chem_comp_identifier.program_version
15566_pdbx_chem_comp_identifier.identifier
155674PQ "SYSTEMATIC NAME" ACDLabs 12.01 5-hydroxy-L-tryptophan
155684PQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid"
15569#
15570loop_
15571_pdbx_chem_comp_audit.comp_id
15572_pdbx_chem_comp_audit.action_type
15573_pdbx_chem_comp_audit.date
15574_pdbx_chem_comp_audit.processing_site
155754PQ "Create component" 2015-05-01 RCSB
155764PQ "Modify synonyms" 2015-07-16 RCSB
155774PQ "Initial release" 2017-01-11 RCSB
15578#
15579
15580
15581data_SLB
15582#
15583_chem_comp.id SLB
15584_chem_comp.name "5-N-ACETYL-BETA-D-NEURAMINIC ACID"
15585_chem_comp.type "D-saccharide, beta linking"
15586_chem_comp.pdbx_type ATOMS
15587_chem_comp.formula "C11 H19 N O9"
15588_chem_comp.mon_nstd_parent_comp_id ?
15589_chem_comp.pdbx_synonyms "BETA-SIALIC ACID"
15590_chem_comp.pdbx_formal_charge 0
15591_chem_comp.pdbx_initial_date 2001-04-20
15592_chem_comp.pdbx_modified_date 2019-12-09
15593_chem_comp.pdbx_ambiguous_flag N
15594_chem_comp.pdbx_release_status REL
15595_chem_comp.pdbx_replaced_by ?
15596_chem_comp.pdbx_replaces ?
15597_chem_comp.formula_weight 309.270
15598_chem_comp.one_letter_code ?
15599_chem_comp.three_letter_code SLB
15600_chem_comp.pdbx_model_coordinates_details ?
15601_chem_comp.pdbx_model_coordinates_missing_flag N
15602_chem_comp.pdbx_ideal_coordinates_details ?
15603_chem_comp.pdbx_ideal_coordinates_missing_flag N
15604_chem_comp.pdbx_model_coordinates_db_code 1FV3
15605_chem_comp.pdbx_subcomponent_list ?
15606_chem_comp.pdbx_processing_site RCSB
15607#
15608loop_
15609_chem_comp_atom.comp_id
15610_chem_comp_atom.atom_id
15611_chem_comp_atom.alt_atom_id
15612_chem_comp_atom.type_symbol
15613_chem_comp_atom.charge
15614_chem_comp_atom.pdbx_align
15615_chem_comp_atom.pdbx_aromatic_flag
15616_chem_comp_atom.pdbx_leaving_atom_flag
15617_chem_comp_atom.pdbx_stereo_config
15618_chem_comp_atom.model_Cartn_x
15619_chem_comp_atom.model_Cartn_y
15620_chem_comp_atom.model_Cartn_z
15621_chem_comp_atom.pdbx_model_Cartn_x_ideal
15622_chem_comp_atom.pdbx_model_Cartn_y_ideal
15623_chem_comp_atom.pdbx_model_Cartn_z_ideal
15624_chem_comp_atom.pdbx_component_atom_id
15625_chem_comp_atom.pdbx_component_comp_id
15626_chem_comp_atom.pdbx_ordinal
15627SLB C1 C1 C 0 1 N N N -1.415 -7.615 1.240 -2.642 0.326 -2.184 C1 SLB 1
15628SLB C2 C2 C 0 1 N N S -1.067 -8.092 -0.114 -1.824 -0.192 -1.030 C2 SLB 2
15629SLB C3 C3 C 0 1 N N N -2.182 -8.825 -0.826 -2.520 0.158 0.286 C3 SLB 3
15630SLB C4 C4 C 0 1 N N S -1.609 -9.506 -2.067 -1.696 -0.402 1.451 C4 SLB 4
15631SLB C5 C5 C 0 1 N N R -0.446 -10.456 -1.717 -0.255 0.102 1.320 C5 SLB 5
15632SLB C6 C6 C 0 1 N N R 0.586 -9.652 -0.934 0.270 -0.243 -0.075 C6 SLB 6
15633SLB C7 C7 C 0 1 N N R 1.646 -10.569 -0.369 1.720 0.229 -0.204 C7 SLB 7
15634SLB C8 C8 C 0 1 N N R 2.799 -9.681 0.086 2.249 -0.124 -1.596 C8 SLB 8
15635SLB C9 C9 C 0 1 N N N 2.748 -9.247 1.538 3.699 0.347 -1.725 C9 SLB 9
15636SLB C10 C10 C 0 1 N N N -0.144 -12.346 -3.027 0.737 0.029 3.544 C10 SLB 10
15637SLB C11 C11 C 0 1 N N N -0.667 -12.723 -4.375 1.600 -0.634 4.586 C11 SLB 11
15638SLB N5 N5 N 0 1 N N N 0.307 -11.137 -2.796 0.583 -0.542 2.333 N5 SLB 12
15639SLB O1A O1A O 0 1 N N N -2.463 -7.036 1.439 -2.164 1.128 -2.952 O1A SLB 13
15640SLB O1B O1B O 0 1 N N N -0.586 -7.784 2.116 -3.903 -0.100 -2.359 O1B SLB 14
15641SLB O2 O2 O 0 1 N Y N -0.749 -6.907 -0.831 -1.699 -1.612 -1.138 O2 SLB 15
15642SLB O4 O4 O 0 1 N N N -2.727 -10.133 -2.633 -2.249 0.043 2.691 O4 SLB 16
15643SLB O6 O6 O 0 1 N N N 0.035 -8.939 0.151 -0.527 0.401 -1.065 O6 SLB 17
15644SLB O7 O7 O 0 1 N N N 1.117 -11.343 0.691 1.779 1.644 -0.018 O7 SLB 18
15645SLB O8 O8 O 0 1 N N N 4.064 -10.298 -0.003 2.190 -1.539 -1.782 O8 SLB 19
15646SLB O9 O9 O 0 1 N N N 1.868 -8.157 1.696 4.193 0.017 -3.025 O9 SLB 20
15647SLB O10 O10 O 0 1 N N N -0.268 -13.103 -2.100 0.181 1.077 3.794 O10 SLB 21
15648SLB H31 1H3 H 0 1 N N N -2.717 -9.538 -0.157 -3.517 -0.281 0.299 H31 SLB 22
15649SLB H32 2H3 H 0 1 N N N -3.044 -8.160 -1.064 -2.596 1.241 0.380 H32 SLB 23
15650SLB H4 H4 H 0 1 N N N -1.132 -8.803 -2.790 -1.707 -1.491 1.416 H4 SLB 24
15651SLB H5 H5 H 0 1 N N N -0.967 -11.283 -1.182 -0.232 1.182 1.461 H5 SLB 25
15652SLB H6 H6 H 0 1 N N N 1.010 -8.923 -1.663 0.227 -1.322 -0.219 H6 SLB 26
15653SLB H7 H7 H 0 1 N N N 2.007 -11.296 -1.132 2.331 -0.262 0.552 H7 SLB 27
15654SLB H8 H8 H 0 1 N N N 2.673 -8.821 -0.612 1.638 0.367 -2.352 H8 SLB 28
15655SLB H91 1H9 H 0 1 N N N 2.485 -10.093 2.214 3.743 1.427 -1.583 H91 SLB 29
15656SLB H92 2H9 H 0 1 N N N 3.763 -9.021 1.939 4.310 -0.144 -0.969 H92 SLB 30
15657SLB H111 1H11 H 0 0 N N N -1.050 -13.751 -4.571 1.603 -0.029 5.493 H111 SLB 31
15658SLB H112 2H11 H 0 0 N N N -1.464 -11.995 -4.654 1.202 -1.623 4.811 H112 SLB 32
15659SLB H113 3H11 H 0 0 N N N 0.121 -12.496 -5.129 2.618 -0.728 4.209 H113 SLB 33
15660SLB HN5 HN5 H 0 1 N N N 1.092 -10.792 -3.348 1.028 -1.381 2.133 HN5 SLB 34
15661SLB HOB1 1HOB H 0 0 N N N -0.809 -7.477 2.986 -4.428 0.233 -3.099 HOB1 SLB 35
15662SLB HO2 HO2 H 0 1 N Y N -0.525 -7.213 -1.701 -1.256 -1.791 -1.979 HO2 SLB 36
15663SLB HO4 HO4 H 0 1 N Y N -2.370 -10.556 -3.405 -3.154 -0.295 2.731 HO4 SLB 37
15664SLB HO7 HO7 H 0 1 N Y N 1.783 -11.919 1.046 1.226 2.040 -0.705 HO7 SLB 38
15665SLB HO8 HO8 H 0 1 N Y N 4.782 -9.744 0.280 2.743 -1.935 -1.094 HO8 SLB 39
15666SLB HO9 HO9 H 0 1 N Y N 1.836 -7.885 2.605 5.106 0.331 -3.065 HO9 SLB 40
15667#
15668loop_
15669_chem_comp_bond.comp_id
15670_chem_comp_bond.atom_id_1
15671_chem_comp_bond.atom_id_2
15672_chem_comp_bond.value_order
15673_chem_comp_bond.pdbx_aromatic_flag
15674_chem_comp_bond.pdbx_stereo_config
15675_chem_comp_bond.pdbx_ordinal
15676SLB C1 C2 SING N N 1
15677SLB C1 O1A DOUB N N 2
15678SLB C1 O1B SING N N 3
15679SLB C2 C3 SING N N 4
15680SLB C2 O2 SING N N 5
15681SLB C2 O6 SING N N 6
15682SLB C3 C4 SING N N 7
15683SLB C3 H31 SING N N 8
15684SLB C3 H32 SING N N 9
15685SLB C4 C5 SING N N 10
15686SLB C4 O4 SING N N 11
15687SLB C4 H4 SING N N 12
15688SLB C5 C6 SING N N 13
15689SLB C5 N5 SING N N 14
15690SLB C5 H5 SING N N 15
15691SLB C6 C7 SING N N 16
15692SLB C6 O6 SING N N 17
15693SLB C6 H6 SING N N 18
15694SLB C7 C8 SING N N 19
15695SLB C7 O7 SING N N 20
15696SLB C7 H7 SING N N 21
15697SLB C8 C9 SING N N 22
15698SLB C8 O8 SING N N 23
15699SLB C8 H8 SING N N 24
15700SLB C9 O9 SING N N 25
15701SLB C9 H91 SING N N 26
15702SLB C9 H92 SING N N 27
15703SLB C10 C11 SING N N 28
15704SLB C10 N5 SING N N 29
15705SLB C10 O10 DOUB N N 30
15706SLB C11 H111 SING N N 31
15707SLB C11 H112 SING N N 32
15708SLB C11 H113 SING N N 33
15709SLB N5 HN5 SING N N 34
15710SLB O1B HOB1 SING N N 35
15711SLB O2 HO2 SING N N 36
15712SLB O4 HO4 SING N N 37
15713SLB O7 HO7 SING N N 38
15714SLB O8 HO8 SING N N 39
15715SLB O9 HO9 SING N N 40
15716#
15717loop_
15718_pdbx_chem_comp_descriptor.comp_id
15719_pdbx_chem_comp_descriptor.type
15720_pdbx_chem_comp_descriptor.program
15721_pdbx_chem_comp_descriptor.program_version
15722_pdbx_chem_comp_descriptor.descriptor
15723SLB SMILES ACDLabs 10.04 "O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1"
15724SLB SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"
15725SLB SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O"
15726SLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O"
15727SLB SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O"
15728SLB InChI InChI 1.03 "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1"
15729SLB InChIKey InChI 1.03 SQVRNKJHWKZAKO-PFQGKNLYSA-N
15730#
15731loop_
15732_pdbx_chem_comp_identifier.comp_id
15733_pdbx_chem_comp_identifier.type
15734_pdbx_chem_comp_identifier.program
15735_pdbx_chem_comp_identifier.program_version
15736_pdbx_chem_comp_identifier.identifier
15737SLB "SYSTEMATIC NAME" ACDLabs 10.04 "5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid"
15738SLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
15739SLB "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DNeup5Acb
15740SLB "COMMON NAME" GMML 1.0 "N-acetyl-b-D-neuraminic acid"
15741SLB "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Neup5Ac
15742SLB "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Neu5Ac
15743#
15744loop_
15745_pdbx_chem_comp_feature.comp_id
15746_pdbx_chem_comp_feature.source
15747_pdbx_chem_comp_feature.type
15748_pdbx_chem_comp_feature.value
15749SLB PDB "CARBOHYDRATE ISOMER" D
15750SLB PDB "CARBOHYDRATE RING" pyranose
15751SLB PDB "CARBOHYDRATE ANOMER" beta
15752#
15753loop_
15754_pdbx_chem_comp_audit.comp_id
15755_pdbx_chem_comp_audit.action_type
15756_pdbx_chem_comp_audit.date
15757_pdbx_chem_comp_audit.processing_site
15758SLB "Create component" 2001-04-20 RCSB
15759SLB "Modify descriptor" 2011-06-04 RCSB
15760SLB "Other modification" 2019-08-12 RCSB
15761SLB "Other modification" 2019-12-19 RCSB
15762#
15763
15764
15765data_ASP_LEO2_DHD2
15766#
15767_chem_comp.id ASP_LEO2_DHD2
15768_chem_comp.name "L-ASPARTIC ACID-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2"
15769_chem_comp.type "L-PEPTIDE LINKING"
15770_chem_comp.pdbx_type ATOMP
15771_chem_comp.formula "C4 H4 N O4"
15772_chem_comp.mon_nstd_parent_comp_id ASP
15773_chem_comp.pdbx_synonyms ?
15774_chem_comp.pdbx_formal_charge -3
15775_chem_comp.pdbx_initial_date 2006-12-22
15776_chem_comp.pdbx_modified_date 2008-04-15
15777_chem_comp.pdbx_ambiguous_flag N
15778_chem_comp.pdbx_release_status REL
15779_chem_comp.pdbx_replaced_by ?
15780_chem_comp.pdbx_replaces ?
15781_chem_comp.formula_weight 130.079
15782_chem_comp.one_letter_code D
15783_chem_comp.three_letter_code ASP
15784_chem_comp.pdbx_model_coordinates_details ?
15785_chem_comp.pdbx_model_coordinates_missing_flag N
15786_chem_comp.pdbx_ideal_coordinates_details Corina
15787_chem_comp.pdbx_ideal_coordinates_missing_flag N
15788_chem_comp.pdbx_model_coordinates_db_code ?
15789_chem_comp.pdbx_processing_site ?
15790#
15791loop_
15792_chem_comp_atom.comp_id
15793_chem_comp_atom.atom_id
15794_chem_comp_atom.alt_atom_id
15795_chem_comp_atom.type_symbol
15796_chem_comp_atom.charge
15797_chem_comp_atom.pdbx_align
15798_chem_comp_atom.pdbx_aromatic_flag
15799_chem_comp_atom.pdbx_leaving_atom_flag
15800_chem_comp_atom.pdbx_stereo_config
15801_chem_comp_atom.model_Cartn_x
15802_chem_comp_atom.model_Cartn_y
15803_chem_comp_atom.model_Cartn_z
15804_chem_comp_atom.pdbx_model_Cartn_x_ideal
15805_chem_comp_atom.pdbx_model_Cartn_y_ideal
15806_chem_comp_atom.pdbx_model_Cartn_z_ideal
15807_chem_comp_atom.pdbx_ordinal
15808ASP_LEO2_DHD2 N N N -1 1 N N N 33.487 17.736 39.094 0.329 1.663 -0.117 1
15809ASP_LEO2_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 0.461 0.276 0.350 2
15810ASP_LEO2_DHD2 C C C 0 1 N N N 34.993 16.527 37.537 1.861 -0.213 0.082 3
15811ASP_LEO2_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 2.237 -1.272 0.554 4
15812ASP_LEO2_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 -0.540 -0.610 -0.396 5
15813ASP_LEO2_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 -1.943 -0.199 -0.032 6
15814ASP_LEO2_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 -2.126 0.718 0.751 7
15815ASP_LEO2_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 -2.895 -0.783 -0.520 8
15816ASP_LEO2_DHD2 OXT OXT O -1 1 N Y N 33.935 16.265 36.913 2.617 0.451 -0.606 9
15817ASP_LEO2_DHD2 H H H 0 1 N N N 33.415 17.787 40.090 0.512 1.730 -1.107 10
15818ASP_LEO2_DHD2 HA HA H 0 1 N N N 35.356 18.461 38.395 0.259 0.232 1.420 11
15819ASP_LEO2_DHD2 HB2 1HB H 0 1 N N N 36.751 16.919 39.657 -0.395 -0.497 -1.470 12
15820ASP_LEO2_DHD2 HB3 2HB H 0 1 N N N 35.488 17.618 40.770 -0.382 -1.651 -0.115 13
15821#
15822loop_
15823_chem_comp_bond.comp_id
15824_chem_comp_bond.atom_id_1
15825_chem_comp_bond.atom_id_2
15826_chem_comp_bond.value_order
15827_chem_comp_bond.pdbx_aromatic_flag
15828_chem_comp_bond.pdbx_stereo_config
15829_chem_comp_bond.pdbx_ordinal
15830ASP_LEO2_DHD2 N CA SING N N 1
15831ASP_LEO2_DHD2 N H SING N N 2
15832ASP_LEO2_DHD2 CA C SING N N 3
15833ASP_LEO2_DHD2 CA CB SING N N 4
15834ASP_LEO2_DHD2 CA HA SING N N 5
15835ASP_LEO2_DHD2 C O DOUB N N 6
15836ASP_LEO2_DHD2 C OXT SING N N 7
15837ASP_LEO2_DHD2 CB CG SING N N 8
15838ASP_LEO2_DHD2 CB HB2 SING N N 9
15839ASP_LEO2_DHD2 CB HB3 SING N N 10
15840ASP_LEO2_DHD2 CG OD1 DOUB N N 11
15841ASP_LEO2_DHD2 CG OD2 SING N N 12
15842#
15843loop_
15844_pdbx_chem_comp_descriptor.comp_id
15845_pdbx_chem_comp_descriptor.type
15846_pdbx_chem_comp_descriptor.program
15847_pdbx_chem_comp_descriptor.program_version
15848_pdbx_chem_comp_descriptor.descriptor
15849ASP_LEO2_DHD2 SMILES ACDLabs 10.04 [O-]C(=O)CC([NH-])C([O-])=O
15850ASP_LEO2_DHD2 InChI InChI 1.01 InChI=1/C4H6NO4/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/q-1/p-2/t2-/m0/s1
15851ASP_LEO2_DHD2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CC([O-])=O)C([O-])=O
15852ASP_LEO2_DHD2 SMILES CACTVS 3.341 [NH-][CH](CC([O-])=O)C([O-])=O
15853ASP_LEO2_DHD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH-])C(=O)[O-]
15854ASP_LEO2_DHD2 SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH-])C(=O)[O-]
15855#
15856loop_
15857_pdbx_chem_comp_identifier.comp_id
15858_pdbx_chem_comp_identifier.type
15859_pdbx_chem_comp_identifier.program
15860_pdbx_chem_comp_identifier.program_version
15861_pdbx_chem_comp_identifier.identifier
15862ASP_LEO2_DHD2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidylbutanedioate
15863ASP_LEO2_DHD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidylbutanedioate
15864#
15865
15866
15867data_ZNA
15868#
15869_chem_comp.id ZNA
15870_chem_comp.name
15871"[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"
15872_chem_comp.type NON-POLYMER
15873_chem_comp.pdbx_type HETAIN
15874_chem_comp.formula "C21 H28 N7 O13 P2 S"
15875_chem_comp.mon_nstd_parent_comp_id ?
15876_chem_comp.pdbx_synonyms ?
15877_chem_comp.pdbx_formal_charge 0
15878_chem_comp.pdbx_initial_date 2018-08-15
15879_chem_comp.pdbx_modified_date 2018-11-16
15880_chem_comp.pdbx_ambiguous_flag N
15881_chem_comp.pdbx_release_status REL
15882_chem_comp.pdbx_replaced_by ?
15883_chem_comp.pdbx_replaces ?
15884_chem_comp.formula_weight 680.499
15885_chem_comp.one_letter_code ?
15886_chem_comp.three_letter_code ZNA
15887_chem_comp.pdbx_model_coordinates_details ?
15888_chem_comp.pdbx_model_coordinates_missing_flag N
15889_chem_comp.pdbx_ideal_coordinates_details Corina
15890_chem_comp.pdbx_ideal_coordinates_missing_flag Y
15891_chem_comp.pdbx_model_coordinates_db_code 6EDR
15892_chem_comp.pdbx_subcomponent_list ?
15893_chem_comp.pdbx_processing_site RCSB
15894#
15895loop_
15896_chem_comp_atom.comp_id
15897_chem_comp_atom.atom_id
15898_chem_comp_atom.alt_atom_id
15899_chem_comp_atom.type_symbol
15900_chem_comp_atom.charge
15901_chem_comp_atom.pdbx_align
15902_chem_comp_atom.pdbx_aromatic_flag
15903_chem_comp_atom.pdbx_leaving_atom_flag
15904_chem_comp_atom.pdbx_stereo_config
15905_chem_comp_atom.model_Cartn_x
15906_chem_comp_atom.model_Cartn_y
15907_chem_comp_atom.model_Cartn_z
15908_chem_comp_atom.pdbx_model_Cartn_x_ideal
15909_chem_comp_atom.pdbx_model_Cartn_y_ideal
15910_chem_comp_atom.pdbx_model_Cartn_z_ideal
15911_chem_comp_atom.pdbx_component_atom_id
15912_chem_comp_atom.pdbx_component_comp_id
15913_chem_comp_atom.pdbx_ordinal
15914ZNA N01 N1 N 0 1 N N N -17.634 -0.787 -1.646 ? ? ? N01 ZNA 1
15915ZNA C02 C1 C 0 1 N N N -16.549 -0.012 -1.822 ? ? ? C02 ZNA 2
15916ZNA O03 O1 O 0 1 N N N -16.462 1.083 -1.260 ? ? ? O03 ZNA 3
15917ZNA C04 C2 C 0 1 Y N N -15.493 -0.477 -2.644 ? ? ? C04 ZNA 4
15918ZNA C44 C3 C 0 1 Y N N -15.331 -1.827 -3.004 ? ? ? C44 ZNA 5
15919ZNA C05 C4 C 0 1 Y N N -14.533 0.431 -3.130 ? ? ? C05 ZNA 6
15920ZNA C06 C5 C 0 1 Y N N -13.466 0.008 -3.931 ? ? ? C06 ZNA 7
15921ZNA C07 C6 C 0 1 Y N N -13.323 -1.332 -4.284 ? ? ? C07 ZNA 8
15922ZNA N08 N2 N 0 1 Y N N -14.268 -2.256 -3.832 ? ? ? N08 ZNA 9
15923ZNA C09 C7 C 0 1 N N R -14.204 -3.716 -4.127 ? ? ? C09 ZNA 10
15924ZNA S10 S1 S 0 1 N N N -13.417 -4.399 -2.643 ? ? ? S10 ZNA 11
15925ZNA C42 C8 C 0 1 N N R -13.289 -4.268 -5.274 ? ? ? C42 ZNA 12
15926ZNA O43 O2 O 0 1 N N N -13.908 -5.453 -5.793 ? ? ? O43 ZNA 13
15927ZNA C40 C9 C 0 1 N N S -11.903 -4.676 -4.705 ? ? ? C40 ZNA 14
15928ZNA O41 O3 O 0 1 N N N -11.194 -5.499 -5.658 ? ? ? O41 ZNA 15
15929ZNA C11 C10 C 0 1 N N R -12.208 -5.496 -3.449 ? ? ? C11 ZNA 16
15930ZNA C12 C11 C 0 1 N N N -10.982 -5.704 -2.555 ? ? ? C12 ZNA 17
15931ZNA O13 O4 O 0 1 N N N -11.049 -4.944 -1.333 ? ? ? O13 ZNA 18
15932ZNA P14 P1 P 0 1 N N N -11.447 -5.586 0.108 ? ? ? P14 ZNA 19
15933ZNA O15 O5 O 0 1 N N N -10.420 -5.151 1.075 ? ? ? O15 ZNA 20
15934ZNA O16 O6 O 0 1 N N N -11.764 -7.032 -0.014 ? ? ? O16 ZNA 21
15935ZNA O17 O7 O 0 1 N N N -12.852 -4.831 0.415 ? ? ? O17 ZNA 22
15936ZNA P18 P2 P 0 1 N N N -13.044 -3.502 1.308 ? ? ? P18 ZNA 23
15937ZNA O19 O8 O 0 1 N N N -12.361 -3.688 2.604 ? ? ? O19 ZNA 24
15938ZNA O20 O9 O 0 1 N N N -14.489 -3.194 1.299 ? ? ? O20 ZNA 25
15939ZNA O21 O10 O 0 1 N N N -12.224 -2.326 0.498 ? ? ? O21 ZNA 26
15940ZNA C22 C12 C 0 1 N N N -12.795 -1.529 -0.561 ? ? ? C22 ZNA 27
15941ZNA C23 C13 C 0 1 N N R -12.435 -0.029 -0.435 ? ? ? C23 ZNA 28
15942ZNA O24 O11 O 0 1 N N N -12.544 0.527 0.894 ? ? ? O24 ZNA 29
15943ZNA C38 C14 C 0 1 N N S -10.975 0.228 -0.776 ? ? ? C38 ZNA 30
15944ZNA O39 O12 O 0 1 N N N -10.710 0.046 -2.188 ? ? ? O39 ZNA 31
15945ZNA C36 C15 C 0 1 N N R -10.869 1.688 -0.370 ? ? ? C36 ZNA 32
15946ZNA O37 O13 O 0 1 N N N -11.315 2.544 -1.442 ? ? ? O37 ZNA 33
15947ZNA C25 C16 C 0 1 N N R -11.829 1.800 0.836 ? ? ? C25 ZNA 34
15948ZNA N26 N3 N 0 1 Y N N -11.085 2.046 2.118 ? ? ? N26 ZNA 35
15949ZNA C27 C17 C 0 1 Y N N -10.391 1.107 2.757 ? ? ? C27 ZNA 36
15950ZNA N28 N4 N 0 1 Y N N -9.858 1.649 3.848 ? ? ? N28 ZNA 37
15951ZNA C29 C18 C 0 1 Y N N -10.215 2.931 3.900 ? ? ? C29 ZNA 38
15952ZNA C35 C19 C 0 1 Y N N -10.982 3.180 2.821 ? ? ? C35 ZNA 39
15953ZNA N34 N5 N 0 1 Y N N -11.490 4.415 2.614 ? ? ? N34 ZNA 40
15954ZNA C33 C20 C 0 1 Y N N -11.217 5.448 3.533 ? ? ? C33 ZNA 41
15955ZNA N32 N6 N 0 1 Y N N -10.412 5.154 4.649 ? ? ? N32 ZNA 42
15956ZNA C30 C21 C 0 1 Y N N -9.939 3.900 4.793 ? ? ? C30 ZNA 43
15957ZNA N31 N7 N 0 1 N N N -9.171 3.564 5.831 ? ? ? N31 ZNA 44
15958ZNA H1 H1 H 0 1 N N N -18.379 -0.477 -1.055 ? ? ? H1 ZNA 45
15959ZNA H2 H2 H 0 1 N N N -17.696 -1.673 -2.106 ? ? ? H2 ZNA 46
15960ZNA H3 H3 H 0 1 N N N -16.038 -2.556 -2.638 ? ? ? H3 ZNA 47
15961ZNA H4 H4 H 0 1 N N N -14.622 1.478 -2.879 ? ? ? H4 ZNA 48
15962ZNA H5 H5 H 0 1 N N N -12.743 0.731 -4.280 ? ? ? H5 ZNA 49
15963ZNA H6 H6 H 0 1 N N N -12.494 -1.652 -4.898 ? ? ? H6 ZNA 50
15964ZNA H7 H7 H 0 1 N N N -15.210 -4.155 -4.198 ? ? ? H7 ZNA 51
15965ZNA H8 H8 H 0 1 N N N -13.164 -3.500 -6.052 ? ? ? H8 ZNA 52
15966ZNA H9 H9 H 0 1 N N N -14.761 -5.235 -6.150 ? ? ? H9 ZNA 53
15967ZNA H10 H10 H 0 1 N N N -11.326 -3.777 -4.442 ? ? ? H10 ZNA 54
15968ZNA H11 H11 H 0 1 N N N -10.348 -5.742 -5.300 ? ? ? H11 ZNA 55
15969ZNA H12 H12 H 0 1 N N N -12.708 -6.446 -3.689 ? ? ? H12 ZNA 56
15970ZNA H13 H13 H 0 1 N N N -10.908 -6.772 -2.302 ? ? ? H13 ZNA 57
15971ZNA H14 H14 H 0 1 N N N -10.084 -5.397 -3.112 ? ? ? H14 ZNA 58
15972ZNA H15 H15 H 0 1 N N N -10.069 -5.909 1.527 ? ? ? H15 ZNA 59
15973ZNA H16 H16 H 0 1 N N N -12.986 -3.577 3.311 ? ? ? H16 ZNA 60
15974ZNA H17 H17 H 0 1 N N N -13.890 -1.633 -0.529 ? ? ? H17 ZNA 61
15975ZNA H18 H18 H 0 1 N N N -12.419 -1.902 -1.525 ? ? ? H18 ZNA 62
15976ZNA H19 H19 H 0 1 N N N -13.068 0.541 -1.131 ? ? ? H19 ZNA 63
15977ZNA H20 H20 H 0 1 N N N -10.316 -0.396 -0.154 ? ? ? H20 ZNA 64
15978ZNA H21 H21 H 0 1 N N N -9.791 0.214 -2.363 ? ? ? H21 ZNA 65
15979ZNA H22 H22 H 0 1 N N N -9.841 1.928 -0.060 ? ? ? H22 ZNA 66
15980ZNA H23 H23 H 0 1 N N N -11.243 3.452 -1.173 ? ? ? H23 ZNA 67
15981ZNA H24 H24 H 0 1 N N N -12.536 2.624 0.656 ? ? ? H24 ZNA 68
15982ZNA H25 H25 H 0 1 N N N -10.280 0.080 2.443 ? ? ? H25 ZNA 69
15983ZNA H26 H26 H 0 1 N N N -11.616 6.441 3.384 ? ? ? H26 ZNA 70
15984ZNA H27 H27 H 0 1 N N N -9.036 4.362 6.419 ? ? ? H27 ZNA 71
15985ZNA H28 H28 H 0 1 N N N -9.616 2.837 6.353 ? ? ? H28 ZNA 72
15986#
15987loop_
15988_chem_comp_bond.comp_id
15989_chem_comp_bond.atom_id_1
15990_chem_comp_bond.atom_id_2
15991_chem_comp_bond.value_order
15992_chem_comp_bond.pdbx_aromatic_flag
15993_chem_comp_bond.pdbx_stereo_config
15994_chem_comp_bond.pdbx_ordinal
15995ZNA O43 C42 SING N N 1
15996ZNA O41 C40 SING N N 2
15997ZNA C42 C40 SING N N 3
15998ZNA C42 C09 SING N N 4
15999ZNA C40 C11 SING N N 5
16000ZNA C07 C06 DOUB Y N 6
16001ZNA C07 N08 SING Y N 7
16002ZNA C09 N08 SING N N 8
16003ZNA C09 S10 SING N N 9
16004ZNA C06 C05 SING Y N 10
16005ZNA N08 C44 DOUB Y N 11
16006ZNA C11 S10 SING N N 12
16007ZNA C11 C12 SING N N 13
16008ZNA C05 C04 DOUB Y N 14
16009ZNA C44 C04 SING Y N 15
16010ZNA C04 C02 SING N N 16
16011ZNA C12 O13 SING N N 17
16012ZNA O39 C38 SING N N 18
16013ZNA C02 N01 SING N N 19
16014ZNA C02 O03 DOUB N N 20
16015ZNA O37 C36 SING N N 21
16016ZNA O13 P14 SING N N 22
16017ZNA C38 C23 SING N N 23
16018ZNA C38 C36 SING N N 24
16019ZNA C22 C23 SING N N 25
16020ZNA C22 O21 SING N N 26
16021ZNA C23 O24 SING N N 27
16022ZNA C36 C25 SING N N 28
16023ZNA O16 P14 DOUB N N 29
16024ZNA P14 O17 SING N N 30
16025ZNA P14 O15 SING N N 31
16026ZNA O17 P18 SING N N 32
16027ZNA O21 P18 SING N N 33
16028ZNA C25 O24 SING N N 34
16029ZNA C25 N26 SING N N 35
16030ZNA O20 P18 DOUB N N 36
16031ZNA P18 O19 SING N N 37
16032ZNA N26 C27 SING Y N 38
16033ZNA N26 C35 SING Y N 39
16034ZNA N34 C35 DOUB Y N 40
16035ZNA N34 C33 SING Y N 41
16036ZNA C27 N28 DOUB Y N 42
16037ZNA C35 C29 SING Y N 43
16038ZNA C33 N32 DOUB Y N 44
16039ZNA N28 C29 SING Y N 45
16040ZNA C29 C30 DOUB Y N 46
16041ZNA N32 C30 SING Y N 47
16042ZNA C30 N31 SING N N 48
16043ZNA N01 H1 SING N N 49
16044ZNA N01 H2 SING N N 50
16045ZNA C44 H3 SING N N 51
16046ZNA C05 H4 SING N N 52
16047ZNA C06 H5 SING N N 53
16048ZNA C07 H6 SING N N 54
16049ZNA C09 H7 SING N N 55
16050ZNA C42 H8 SING N N 56
16051ZNA O43 H9 SING N N 57
16052ZNA C40 H10 SING N N 58
16053ZNA O41 H11 SING N N 59
16054ZNA C11 H12 SING N N 60
16055ZNA C12 H13 SING N N 61
16056ZNA C12 H14 SING N N 62
16057ZNA O15 H15 SING N N 63
16058ZNA O19 H16 SING N N 64
16059ZNA C22 H17 SING N N 65
16060ZNA C22 H18 SING N N 66
16061ZNA C23 H19 SING N N 67
16062ZNA C38 H20 SING N N 68
16063ZNA O39 H21 SING N N 69
16064ZNA C36 H22 SING N N 70
16065ZNA O37 H23 SING N N 71
16066ZNA C25 H24 SING N N 72
16067ZNA C27 H25 SING N N 73
16068ZNA C33 H26 SING N N 74
16069ZNA N31 H27 SING N N 75
16070ZNA N31 H28 SING N N 76
16071#
16072loop_
16073_pdbx_chem_comp_descriptor.comp_id
16074_pdbx_chem_comp_descriptor.type
16075_pdbx_chem_comp_descriptor.program
16076_pdbx_chem_comp_descriptor.program_version
16077_pdbx_chem_comp_descriptor.descriptor
16078ZNA InChI InChI 1.03
16079;InChI=1S/C21H28N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)20-15(31)13(29)10(40-20)5-38-42(34,35)41-43(36,37)39-6-11-14(30)16(32)21(44-11)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
16080;
16081ZNA InChIKey InChI 1.03 XQRIZGZMBOXBTO-NNYOXOHSSA-N
16082ZNA SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc[n](c1)[C@@H]2S[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"
16083ZNA SMILES CACTVS 3.385 "NC(=O)c1ccc[n](c1)[CH]2S[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O"
16084ZNA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](S4)[N]5=CC(=CC=C5)C(=O)N)O)O)O)O)N"
16085ZNA SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(S4)[N]5=CC(=CC=C5)C(=O)N)O)O)O)O)N"
16086#
16087loop_
16088_pdbx_chem_comp_identifier.comp_id
16089_pdbx_chem_comp_identifier.type
16090_pdbx_chem_comp_identifier.program
16091_pdbx_chem_comp_identifier.program_version
16092_pdbx_chem_comp_identifier.identifier
16093ZNA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6
16094"[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"
16095#
16096loop_
16097_pdbx_chem_comp_audit.comp_id
16098_pdbx_chem_comp_audit.action_type
16099_pdbx_chem_comp_audit.date
16100_pdbx_chem_comp_audit.processing_site
16101ZNA "Create component" 2018-08-15 RCSB
16102ZNA "Initial release" 2018-11-21 RCSB
16103#
16104
16105
16106data_V
16107#
16108_chem_comp.id V
16109_chem_comp.name "VANADIUM ION"
16110_chem_comp.type NON-POLYMER
16111_chem_comp.pdbx_type HETAI
16112_chem_comp.formula V
16113_chem_comp.mon_nstd_parent_comp_id ?
16114_chem_comp.pdbx_synonyms ?
16115_chem_comp.pdbx_formal_charge 3
16116_chem_comp.pdbx_initial_date 1999-09-12
16117_chem_comp.pdbx_modified_date 2011-06-04
16118_chem_comp.pdbx_ambiguous_flag N
16119_chem_comp.pdbx_release_status REL
16120_chem_comp.pdbx_replaced_by ?
16121_chem_comp.pdbx_replaces ?
16122_chem_comp.formula_weight 50.941
16123_chem_comp.one_letter_code ?
16124_chem_comp.three_letter_code V
16125_chem_comp.pdbx_model_coordinates_details ?
16126_chem_comp.pdbx_model_coordinates_missing_flag N
16127_chem_comp.pdbx_ideal_coordinates_details ?
16128_chem_comp.pdbx_ideal_coordinates_missing_flag N
16129_chem_comp.pdbx_model_coordinates_db_code ?
16130_chem_comp.pdbx_subcomponent_list ?
16131_chem_comp.pdbx_processing_site RCSB
16132#
16133_chem_comp_atom.comp_id V
16134_chem_comp_atom.atom_id V
16135_chem_comp_atom.alt_atom_id V
16136_chem_comp_atom.type_symbol V
16137_chem_comp_atom.charge 3
16138_chem_comp_atom.pdbx_align 1
16139_chem_comp_atom.pdbx_aromatic_flag N
16140_chem_comp_atom.pdbx_leaving_atom_flag N
16141_chem_comp_atom.pdbx_stereo_config N
16142_chem_comp_atom.model_Cartn_x 0.000
16143_chem_comp_atom.model_Cartn_y 0.000
16144_chem_comp_atom.model_Cartn_z 0.000
16145_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
16146_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
16147_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
16148_chem_comp_atom.pdbx_component_atom_id V
16149_chem_comp_atom.pdbx_component_comp_id V
16150_chem_comp_atom.pdbx_ordinal 1
16151#
16152loop_
16153_pdbx_chem_comp_descriptor.comp_id
16154_pdbx_chem_comp_descriptor.type
16155_pdbx_chem_comp_descriptor.program
16156_pdbx_chem_comp_descriptor.program_version
16157_pdbx_chem_comp_descriptor.descriptor
16158V SMILES ACDLabs 10.04 "[V+3]"
16159V SMILES_CANONICAL CACTVS 3.341 "[V+3]"
16160V SMILES CACTVS 3.341 "[V+3]"
16161V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[V+3]"
16162V SMILES "OpenEye OEToolkits" 1.5.0 "[V+3]"
16163V InChI InChI 1.03 InChI=1S/V/q+3
16164V InChIKey InChI 1.03 KOKKJWHERHSKEB-UHFFFAOYSA-N
16165#
16166loop_
16167_pdbx_chem_comp_identifier.comp_id
16168_pdbx_chem_comp_identifier.type
16169_pdbx_chem_comp_identifier.program
16170_pdbx_chem_comp_identifier.program_version
16171_pdbx_chem_comp_identifier.identifier
16172V "SYSTEMATIC NAME" ACDLabs 10.04 "vanadium(3+)"
16173V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "vanadium(+3) cation"
16174#
16175loop_
16176_pdbx_chem_comp_audit.comp_id
16177_pdbx_chem_comp_audit.action_type
16178_pdbx_chem_comp_audit.date
16179_pdbx_chem_comp_audit.processing_site
16180V "Create component" 1999-09-12 RCSB
16181V "Modify descriptor" 2011-06-04 RCSB
16182#
16183
16184
16185data_HIP
16186#
16187_chem_comp.id HIP
16188_chem_comp.name ND1-PHOSPHONOHISTIDINE
16189_chem_comp.type "L-PEPTIDE LINKING"
16190_chem_comp.pdbx_type ATOMP
16191_chem_comp.formula "C6 H11 N3 O5 P"
16192_chem_comp.mon_nstd_parent_comp_id HIS
16193_chem_comp.pdbx_synonyms ?
16194_chem_comp.pdbx_formal_charge 1
16195_chem_comp.pdbx_initial_date 1999-07-08
16196_chem_comp.pdbx_modified_date 2011-06-04
16197_chem_comp.pdbx_ambiguous_flag N
16198_chem_comp.pdbx_release_status REL
16199_chem_comp.pdbx_replaced_by ?
16200_chem_comp.pdbx_replaces ?
16201_chem_comp.formula_weight 236.142
16202_chem_comp.one_letter_code H
16203_chem_comp.three_letter_code HIP
16204_chem_comp.pdbx_model_coordinates_details ?
16205_chem_comp.pdbx_model_coordinates_missing_flag N
16206_chem_comp.pdbx_ideal_coordinates_details ?
16207_chem_comp.pdbx_ideal_coordinates_missing_flag N
16208_chem_comp.pdbx_model_coordinates_db_code 1JEM
16209_chem_comp.pdbx_subcomponent_list ?
16210_chem_comp.pdbx_processing_site RCSB
16211#
16212loop_
16213_chem_comp_atom.comp_id
16214_chem_comp_atom.atom_id
16215_chem_comp_atom.alt_atom_id
16216_chem_comp_atom.type_symbol
16217_chem_comp_atom.charge
16218_chem_comp_atom.pdbx_align
16219_chem_comp_atom.pdbx_aromatic_flag
16220_chem_comp_atom.pdbx_leaving_atom_flag
16221_chem_comp_atom.pdbx_stereo_config
16222_chem_comp_atom.model_Cartn_x
16223_chem_comp_atom.model_Cartn_y
16224_chem_comp_atom.model_Cartn_z
16225_chem_comp_atom.pdbx_model_Cartn_x_ideal
16226_chem_comp_atom.pdbx_model_Cartn_y_ideal
16227_chem_comp_atom.pdbx_model_Cartn_z_ideal
16228_chem_comp_atom.pdbx_component_atom_id
16229_chem_comp_atom.pdbx_component_comp_id
16230_chem_comp_atom.pdbx_ordinal
16231HIP N N N 0 1 N N N 5.445 6.863 4.104 2.335 1.642 0.808 N HIP 1
16232HIP CA CA C 0 1 N N S 6.744 6.583 4.784 1.908 0.299 0.394 CA HIP 2
16233HIP CB CB C 0 1 N N N 7.259 7.861 5.486 0.983 0.410 -0.820 CB HIP 3
16234HIP CG CG C 0 1 Y N N 6.437 8.218 6.698 -0.283 1.125 -0.423 CG HIP 4
16235HIP CD2 CD2 C 0 1 Y N N 5.092 8.406 6.874 -0.473 2.458 -0.382 CD2 HIP 5
16236HIP NE2 NE2 N 1 1 Y N N 4.839 8.763 8.188 -1.732 2.686 0.020 NE2 HIP 6
16237HIP CE1 CE1 C 0 1 Y N N 6.027 8.786 8.788 -2.330 1.545 0.230 CE1 HIP 7
16238HIP ND1 ND1 N 0 1 Y N N 7.023 8.468 7.939 -1.462 0.546 -0.039 ND1 HIP 8
16239HIP P P P 0 1 N N N 8.454 8.783 8.160 -1.763 -1.062 0.079 P HIP 9
16240HIP O1P O1P O 0 1 N N N 8.602 9.676 9.331 -2.764 -1.300 1.143 O1P HIP 10
16241HIP O2P O2P O 0 1 N N N 9.030 9.422 6.954 -2.331 -1.607 -1.325 O2P HIP 11
16242HIP O3P O3P O 0 1 N N N 9.033 7.446 8.410 -0.399 -1.837 0.444 O3P HIP 12
16243HIP C C C 0 1 N N N 6.587 5.395 5.760 3.118 -0.522 0.030 C HIP 13
16244HIP O O O 0 1 N N N 5.850 4.467 5.487 4.159 0.025 -0.245 O HIP 14
16245HIP OXT OXT O 0 1 N Y N 7.300 5.388 6.865 3.038 -1.862 0.010 OXT HIP 15
16246HIP H 1HN H 0 1 N N N 4.845 7.544 4.457 2.820 2.048 0.022 H HIP 16
16247HIP H2 2HN H 0 1 N Y N 5.512 7.651 3.461 1.495 2.185 0.942 H2 HIP 17
16248HIP HA HA H 0 1 N N N 7.462 6.298 4.027 1.376 -0.182 1.214 HA HIP 18
16249HIP HB2 1HB H 0 1 N N N 7.229 8.683 4.784 1.484 0.969 -1.609 HB2 HIP 19
16250HIP HB3 2HB H 0 1 N N N 8.273 7.702 5.795 0.737 -0.589 -1.182 HB3 HIP 20
16251HIP HD2 HD2 H 0 1 N N N 4.348 8.304 6.108 0.261 3.211 -0.630 HD2 HIP 21
16252HIP HE2 HE2 H 0 1 N N N 3.968 8.958 8.592 -2.135 3.561 0.136 HE2 HIP 22
16253HIP HE1 HE1 H 0 1 N N N 6.175 9.030 9.830 -3.350 1.421 0.561 HE1 HIP 23
16254HIP HOP2 2HOP H 0 0 N N N 9.947 9.623 7.095 -1.650 -1.433 -1.989 HOP2 HIP 24
16255HIP HOP3 3HOP H 0 0 N N N 9.950 7.647 8.551 -0.620 -2.777 0.504 HOP3 HIP 25
16256HIP HXT HXT H 0 1 N Y N 7.203 4.657 7.464 3.815 -2.389 -0.223 HXT HIP 26
16257#
16258loop_
16259_chem_comp_bond.comp_id
16260_chem_comp_bond.atom_id_1
16261_chem_comp_bond.atom_id_2
16262_chem_comp_bond.value_order
16263_chem_comp_bond.pdbx_aromatic_flag
16264_chem_comp_bond.pdbx_stereo_config
16265_chem_comp_bond.pdbx_ordinal
16266HIP N CA SING N N 1
16267HIP N H SING N N 2
16268HIP N H2 SING N N 3
16269HIP CA CB SING N N 4
16270HIP CA C SING N N 5
16271HIP CA HA SING N N 6
16272HIP CB CG SING N N 7
16273HIP CB HB2 SING N N 8
16274HIP CB HB3 SING N N 9
16275HIP CG CD2 DOUB Y N 10
16276HIP CG ND1 SING Y N 11
16277HIP CD2 NE2 SING Y N 12
16278HIP CD2 HD2 SING N N 13
16279HIP NE2 CE1 DOUB Y N 14
16280HIP NE2 HE2 SING N N 15
16281HIP CE1 ND1 SING Y N 16
16282HIP CE1 HE1 SING N N 17
16283HIP ND1 P SING N N 18
16284HIP P O1P DOUB N N 19
16285HIP P O2P SING N N 20
16286HIP P O3P SING N N 21
16287HIP O2P HOP2 SING N N 22
16288HIP O3P HOP3 SING N N 23
16289HIP C O DOUB N N 24
16290HIP C OXT SING N N 25
16291HIP OXT HXT SING N N 26
16292#
16293loop_
16294_pdbx_chem_comp_descriptor.comp_id
16295_pdbx_chem_comp_descriptor.type
16296_pdbx_chem_comp_descriptor.program
16297_pdbx_chem_comp_descriptor.program_version
16298_pdbx_chem_comp_descriptor.descriptor
16299HIP SMILES ACDLabs 10.04 "O=P(O)(O)n1c(c[nH+]c1)CC(C(=O)O)N"
16300HIP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O"
16301HIP SMILES CACTVS 3.341 "N[CH](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O"
16302HIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(n(c[nH+]1)P(=O)(O)O)C[C@@H](C(=O)O)N"
16303HIP SMILES "OpenEye OEToolkits" 1.5.0 "c1c(n(c[nH+]1)P(=O)(O)O)CC(C(=O)O)N"
16304HIP InChI InChI 1.03 "InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1"
16305HIP InChIKey InChI 1.03 VOHVXLVXSYAFOA-YFKPBYRVSA-O
16306#
16307loop_
16308_pdbx_chem_comp_identifier.comp_id
16309_pdbx_chem_comp_identifier.type
16310_pdbx_chem_comp_identifier.program
16311_pdbx_chem_comp_identifier.program_version
16312_pdbx_chem_comp_identifier.identifier
16313HIP "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1-phosphono-1H-imidazol-3-ium-5-yl)-L-alanine"
16314HIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-phosphonoimidazol-1-ium-4-yl)propanoic acid"
16315#
16316loop_
16317_pdbx_chem_comp_audit.comp_id
16318_pdbx_chem_comp_audit.action_type
16319_pdbx_chem_comp_audit.date
16320_pdbx_chem_comp_audit.processing_site
16321HIP "Create component" 1999-07-08 RCSB
16322HIP "Modify descriptor" 2011-06-04 RCSB
16323#
16324
16325
16326data_ORN
16327#
16328_chem_comp.id ORN
16329_chem_comp.name L-ornithine
16330_chem_comp.type "L-PEPTIDE LINKING"
16331_chem_comp.pdbx_type ATOMP
16332_chem_comp.formula "C5 H12 N2 O2"
16333_chem_comp.mon_nstd_parent_comp_id ALA
16334_chem_comp.pdbx_synonyms ?
16335_chem_comp.pdbx_formal_charge 0
16336_chem_comp.pdbx_initial_date 1999-07-08
16337_chem_comp.pdbx_modified_date 2012-03-14
16338_chem_comp.pdbx_ambiguous_flag N
16339_chem_comp.pdbx_release_status REL
16340_chem_comp.pdbx_replaced_by ?
16341_chem_comp.pdbx_replaces ?
16342_chem_comp.formula_weight 132.161
16343_chem_comp.one_letter_code A
16344_chem_comp.three_letter_code ORN
16345_chem_comp.pdbx_model_coordinates_details ?
16346_chem_comp.pdbx_model_coordinates_missing_flag N
16347_chem_comp.pdbx_ideal_coordinates_details Corina
16348_chem_comp.pdbx_ideal_coordinates_missing_flag N
16349_chem_comp.pdbx_model_coordinates_db_code ?
16350_chem_comp.pdbx_subcomponent_list ?
16351_chem_comp.pdbx_processing_site RCSB
16352#
16353loop_
16354_chem_comp_atom.comp_id
16355_chem_comp_atom.atom_id
16356_chem_comp_atom.alt_atom_id
16357_chem_comp_atom.type_symbol
16358_chem_comp_atom.charge
16359_chem_comp_atom.pdbx_align
16360_chem_comp_atom.pdbx_aromatic_flag
16361_chem_comp_atom.pdbx_leaving_atom_flag
16362_chem_comp_atom.pdbx_stereo_config
16363_chem_comp_atom.model_Cartn_x
16364_chem_comp_atom.model_Cartn_y
16365_chem_comp_atom.model_Cartn_z
16366_chem_comp_atom.pdbx_model_Cartn_x_ideal
16367_chem_comp_atom.pdbx_model_Cartn_y_ideal
16368_chem_comp_atom.pdbx_model_Cartn_z_ideal
16369_chem_comp_atom.pdbx_component_atom_id
16370_chem_comp_atom.pdbx_component_comp_id
16371_chem_comp_atom.pdbx_ordinal
16372ORN N N N 0 1 N N N 60.217 198.291 50.550 0.747 1.775 0.281 N ORN 1
16373ORN CA CA C 0 1 N N S 58.991 198.276 49.700 0.791 0.322 0.493 CA ORN 2
16374ORN CB CB C 0 1 N N N 58.217 196.979 49.925 -0.353 -0.340 -0.275 CB ORN 3
16375ORN CG CG C 0 1 N N N 57.679 196.811 51.343 -1.692 0.114 0.310 CG ORN 4
16376ORN CD CD C 0 1 N N N 56.975 195.478 51.502 -2.836 -0.549 -0.459 CD ORN 5
16377ORN NE NE N 0 1 N N N 56.147 195.435 52.723 -4.121 -0.113 0.104 NE ORN 6
16378ORN C C C 0 1 N N N 58.092 199.492 49.963 2.108 -0.218 -0.001 C ORN 7
16379ORN O O O 0 1 N N N 58.299 200.196 50.976 2.766 0.421 -0.789 O ORN 8
16380ORN OXT OXT O 0 1 N Y N 57.212 199.757 49.119 2.551 -1.408 0.433 OXT ORN 9
16381ORN H H H 0 1 N N N 60.718 199.143 50.398 0.842 2.000 -0.698 H ORN 10
16382ORN H2 H2 H 0 1 N Y N 59.956 198.226 51.513 -0.099 2.171 0.663 H2 ORN 11
16383ORN HA HA H 0 1 N N N 59.300 198.307 48.645 0.687 0.108 1.557 HA ORN 12
16384ORN HB2 HB2 H 0 1 N N N 57.366 196.960 49.228 -0.300 -0.053 -1.326 HB2 ORN 13
16385ORN HB3 HB3 H 0 1 N N N 58.888 196.135 49.708 -0.269 -1.424 -0.191 HB3 ORN 14
16386ORN HG2 HG2 H 0 1 N N N 58.517 196.863 52.054 -1.745 -0.174 1.360 HG2 ORN 15
16387ORN HG3 HG3 H 0 1 N N N 56.967 197.622 51.556 -1.776 1.197 0.225 HG3 ORN 16
16388ORN HD2 HD2 H 0 1 N N N 56.329 195.311 50.628 -2.783 -0.262 -1.509 HD2 ORN 17
16389ORN HD3 HD3 H 0 1 N N N 57.731 194.681 51.557 -2.751 -1.633 -0.374 HD3 ORN 18
16390ORN HE1 HE1 H 0 1 N N N 55.700 194.543 52.792 -4.197 0.893 0.095 HE1 ORN 19
16391ORN HE2 HE2 H 0 1 N Y N 56.727 195.580 53.524 -4.894 -0.537 -0.387 HE2 ORN 20
16392ORN HXT HXT H 0 1 N Y N 56.755 200.549 49.376 3.401 -1.713 0.087 HXT ORN 21
16393#
16394loop_
16395_chem_comp_bond.comp_id
16396_chem_comp_bond.atom_id_1
16397_chem_comp_bond.atom_id_2
16398_chem_comp_bond.value_order
16399_chem_comp_bond.pdbx_aromatic_flag
16400_chem_comp_bond.pdbx_stereo_config
16401_chem_comp_bond.pdbx_ordinal
16402ORN N CA SING N N 1
16403ORN N H SING N N 2
16404ORN N H2 SING N N 3
16405ORN CA CB SING N N 4
16406ORN CA C SING N N 5
16407ORN CA HA SING N N 6
16408ORN CB CG SING N N 7
16409ORN CB HB2 SING N N 8
16410ORN CB HB3 SING N N 9
16411ORN CG CD SING N N 10
16412ORN CG HG2 SING N N 11
16413ORN CG HG3 SING N N 12
16414ORN CD NE SING N N 13
16415ORN CD HD2 SING N N 14
16416ORN CD HD3 SING N N 15
16417ORN NE HE1 SING N N 16
16418ORN NE HE2 SING N N 17
16419ORN C O DOUB N N 18
16420ORN C OXT SING N N 19
16421ORN OXT HXT SING N N 20
16422#
16423loop_
16424_pdbx_chem_comp_descriptor.comp_id
16425_pdbx_chem_comp_descriptor.type
16426_pdbx_chem_comp_descriptor.program
16427_pdbx_chem_comp_descriptor.program_version
16428_pdbx_chem_comp_descriptor.descriptor
16429ORN SMILES ACDLabs 12.01 "O=C(O)C(N)CCCN"
16430ORN InChI InChI 1.03 "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1"
16431ORN InChIKey InChI 1.03 AHLPHDHHMVZTML-BYPYZUCNSA-N
16432ORN SMILES_CANONICAL CACTVS 3.370 "NCCC[C@H](N)C(O)=O"
16433ORN SMILES CACTVS 3.370 "NCCC[CH](N)C(O)=O"
16434ORN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C[C@@H](C(=O)O)N)CN"
16435ORN SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(C(=O)O)N)CN"
16436#
16437loop_
16438_pdbx_chem_comp_identifier.comp_id
16439_pdbx_chem_comp_identifier.type
16440_pdbx_chem_comp_identifier.program
16441_pdbx_chem_comp_identifier.program_version
16442_pdbx_chem_comp_identifier.identifier
16443ORN "SYSTEMATIC NAME" ACDLabs 12.01 L-ornithine
16444ORN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2,5-bis(azanyl)pentanoic acid"
16445#
16446loop_
16447_pdbx_chem_comp_audit.comp_id
16448_pdbx_chem_comp_audit.action_type
16449_pdbx_chem_comp_audit.date
16450_pdbx_chem_comp_audit.processing_site
16451ORN "Other modification" 1999-07-08 RCSB
16452ORN "Other modification" 2010-11-15 RCSB
16453ORN "Modify descriptor" 2011-06-04 RCSB
16454ORN "Modify leaving atom flag" 2012-03-14 RCSB
16455#
16456
16457
16458data_TRP_LL
16459#
16460_chem_comp.id TRP_LL
16461_chem_comp.name "L-TRYPTOPHAN - LINKING EMBEDDED FRAGMENT"
16462_chem_comp.type "L-PEPTIDE LINKING"
16463_chem_comp.pdbx_type ATOMP
16464_chem_comp.formula "C11 H10 N2 O"
16465_chem_comp.mon_nstd_parent_comp_id TRP
16466_chem_comp.pdbx_synonyms ?
16467_chem_comp.pdbx_formal_charge -2
16468_chem_comp.pdbx_initial_date 2006-12-20
16469_chem_comp.pdbx_modified_date 2008-04-15
16470_chem_comp.pdbx_ambiguous_flag N
16471_chem_comp.pdbx_release_status REL
16472_chem_comp.pdbx_replaced_by ?
16473_chem_comp.pdbx_replaces ?
16474_chem_comp.formula_weight 186.210
16475_chem_comp.one_letter_code W
16476_chem_comp.three_letter_code TRP
16477_chem_comp.pdbx_model_coordinates_details ?
16478_chem_comp.pdbx_model_coordinates_missing_flag N
16479_chem_comp.pdbx_ideal_coordinates_details Corina
16480_chem_comp.pdbx_ideal_coordinates_missing_flag N
16481_chem_comp.pdbx_model_coordinates_db_code ?
16482_chem_comp.pdbx_processing_site ?
16483#
16484loop_
16485_chem_comp_atom.comp_id
16486_chem_comp_atom.atom_id
16487_chem_comp_atom.alt_atom_id
16488_chem_comp_atom.type_symbol
16489_chem_comp_atom.charge
16490_chem_comp_atom.pdbx_align
16491_chem_comp_atom.pdbx_aromatic_flag
16492_chem_comp_atom.pdbx_leaving_atom_flag
16493_chem_comp_atom.pdbx_stereo_config
16494_chem_comp_atom.model_Cartn_x
16495_chem_comp_atom.model_Cartn_y
16496_chem_comp_atom.model_Cartn_z
16497_chem_comp_atom.pdbx_model_Cartn_x_ideal
16498_chem_comp_atom.pdbx_model_Cartn_y_ideal
16499_chem_comp_atom.pdbx_model_Cartn_z_ideal
16500_chem_comp_atom.pdbx_ordinal
16501TRP_LL N N N -1 1 N N N 74.708 60.512 32.843 1.814 1.194 0.688 1
16502TRP_LL CA CA C 0 1 N N S 74.400 61.735 32.114 2.356 -0.084 0.205 2
16503TRP_LL C C C -1 1 N N N 73.588 61.411 30.840 3.771 0.119 -0.271 3
16504TRP_LL O O O 0 1 N N N 72.939 62.292 30.277 4.614 0.524 0.494 4
16505TRP_LL CB CB C 0 1 N N N 75.684 62.473 31.706 1.497 -0.598 -0.952 5
16506TRP_LL CG CG C 0 1 Y N N 76.675 62.727 32.832 0.113 -0.917 -0.447 6
16507TRP_LL CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 -0.334 -2.119 -0.050 7
16508TRP_LL CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -0.997 0.026 -0.291 8
16509TRP_LL NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 -1.641 -2.024 0.342 9
16510TRP_LL CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 -2.077 -0.725 0.207 10
16511TRP_LL CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.148 1.394 -0.528 11
16512TRP_LL CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 -3.289 -0.090 0.459 12
16513TRP_LL CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.348 1.997 -0.274 13
16514TRP_LL CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -3.417 1.261 0.219 14
16515TRP_LL H H H 0 1 N N N 74.779 59.749 32.200 1.812 1.886 -0.046 15
16516TRP_LL HA HA H 0 1 N N N 73.809 62.379 32.782 2.346 -0.812 1.016 16
16517TRP_LL HB2 1HB H 0 1 N N N 76.193 61.859 30.948 1.434 0.167 -1.726 17
16518TRP_LL HB3 2HB H 0 1 N N N 75.368 63.463 31.346 1.949 -1.498 -1.368 18
16519TRP_LL HD1 HD1 H 0 1 N N N 78.056 61.069 32.634 0.251 -3.027 -0.042 19
16520TRP_LL HE1 HE1 H 0 1 N N N 79.224 62.116 34.675 -2.180 -2.761 0.669 20
16521TRP_LL HE3 HE3 H 0 1 N N N 74.951 65.068 33.323 -0.321 1.973 -0.910 21
16522TRP_LL HZ2 HZ2 H 0 1 N N N 78.858 64.340 36.363 -4.127 -0.654 0.841 22
16523TRP_LL HZ3 HZ3 H 0 1 N N N 75.419 66.625 35.197 -2.465 3.055 -0.456 23
16524TRP_LL HH2 HH2 H 0 1 N N N 77.351 66.257 36.692 -4.359 1.752 0.415 24
16525#
16526loop_
16527_chem_comp_bond.comp_id
16528_chem_comp_bond.atom_id_1
16529_chem_comp_bond.atom_id_2
16530_chem_comp_bond.value_order
16531_chem_comp_bond.pdbx_aromatic_flag
16532_chem_comp_bond.pdbx_stereo_config
16533_chem_comp_bond.pdbx_ordinal
16534TRP_LL N CA SING N N 1
16535TRP_LL N H SING N N 2
16536TRP_LL CA C SING N N 3
16537TRP_LL CA CB SING N N 4
16538TRP_LL CA HA SING N N 5
16539TRP_LL C O DOUB N N 6
16540TRP_LL CB CG SING N N 7
16541TRP_LL CB HB2 SING N N 8
16542TRP_LL CB HB3 SING N N 9
16543TRP_LL CG CD1 DOUB Y N 10
16544TRP_LL CG CD2 SING Y N 11
16545TRP_LL CD1 NE1 SING Y N 12
16546TRP_LL CD1 HD1 SING N N 13
16547TRP_LL CD2 CE2 DOUB Y N 14
16548TRP_LL CD2 CE3 SING Y N 15
16549TRP_LL NE1 CE2 SING Y N 16
16550TRP_LL NE1 HE1 SING N N 17
16551TRP_LL CE2 CZ2 SING Y N 18
16552TRP_LL CE3 CZ3 DOUB Y N 19
16553TRP_LL CE3 HE3 SING N N 20
16554TRP_LL CZ2 CH2 DOUB Y N 21
16555TRP_LL CZ2 HZ2 SING N N 22
16556TRP_LL CZ3 CH2 SING Y N 23
16557TRP_LL CZ3 HZ3 SING N N 24
16558TRP_LL CH2 HH2 SING N N 25
16559#
16560loop_
16561_pdbx_chem_comp_descriptor.comp_id
16562_pdbx_chem_comp_descriptor.type
16563_pdbx_chem_comp_descriptor.program
16564_pdbx_chem_comp_descriptor.program_version
16565_pdbx_chem_comp_descriptor.descriptor
16566TRP_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])Cc2c1ccccc1nc2
16567TRP_LL InChI InChI 1.01 InChI=1/C11H10N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,12-13H,5H2/q-2/t9-/m0/s1
16568TRP_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[nH]c2ccccc12)[C-]=O
16569TRP_LL SMILES CACTVS 3.341 [NH-][CH](Cc1c[nH]c2ccccc12)[C-]=O
16570TRP_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H]([C-]=O)[NH-]
16571TRP_LL SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC([C-]=O)[NH-]
16572#
16573loop_
16574_pdbx_chem_comp_identifier.comp_id
16575_pdbx_chem_comp_identifier.type
16576_pdbx_chem_comp_identifier.program
16577_pdbx_chem_comp_identifier.program_version
16578_pdbx_chem_comp_identifier.identifier
16579TRP_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(1H-indol-3-ylmethyl)-2-oxoethan-2-idyl]azanide
16580TRP_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(1H-indol-3-yl)-3-oxo-propan-2-yl]azanide
16581#
16582
16583
16584data_Z6J
16585#
16586_chem_comp.id Z6J
16587_chem_comp.name alpha-L-ribofuranose
16588_chem_comp.type "L-saccharide, alpha linking"
16589_chem_comp.pdbx_type ATOMS
16590_chem_comp.formula "C5 H10 O5"
16591_chem_comp.mon_nstd_parent_comp_id ?
16592_chem_comp.pdbx_synonyms ?
16593_chem_comp.pdbx_formal_charge 0
16594_chem_comp.pdbx_initial_date 2012-12-19
16595_chem_comp.pdbx_modified_date 2019-12-09
16596_chem_comp.pdbx_ambiguous_flag N
16597_chem_comp.pdbx_release_status REL
16598_chem_comp.pdbx_replaced_by ?
16599_chem_comp.pdbx_replaces ?
16600_chem_comp.formula_weight 150.130
16601_chem_comp.one_letter_code ?
16602_chem_comp.three_letter_code Z6J
16603_chem_comp.pdbx_model_coordinates_details ?
16604_chem_comp.pdbx_model_coordinates_missing_flag N
16605_chem_comp.pdbx_ideal_coordinates_details Corina
16606_chem_comp.pdbx_ideal_coordinates_missing_flag N
16607_chem_comp.pdbx_model_coordinates_db_code 2VGD
16608_chem_comp.pdbx_subcomponent_list ?
16609_chem_comp.pdbx_processing_site RCSB
16610#
16611loop_
16612_chem_comp_atom.comp_id
16613_chem_comp_atom.atom_id
16614_chem_comp_atom.alt_atom_id
16615_chem_comp_atom.type_symbol
16616_chem_comp_atom.charge
16617_chem_comp_atom.pdbx_align
16618_chem_comp_atom.pdbx_aromatic_flag
16619_chem_comp_atom.pdbx_leaving_atom_flag
16620_chem_comp_atom.pdbx_stereo_config
16621_chem_comp_atom.model_Cartn_x
16622_chem_comp_atom.model_Cartn_y
16623_chem_comp_atom.model_Cartn_z
16624_chem_comp_atom.pdbx_model_Cartn_x_ideal
16625_chem_comp_atom.pdbx_model_Cartn_y_ideal
16626_chem_comp_atom.pdbx_model_Cartn_z_ideal
16627_chem_comp_atom.pdbx_component_atom_id
16628_chem_comp_atom.pdbx_component_comp_id
16629_chem_comp_atom.pdbx_ordinal
16630Z6J O1 O1 O 0 1 N N N -3.205 -28.246 0.720 3.093 0.780 -0.477 O1 Z6J 1
16631Z6J C1 C1 C 0 1 N N N -2.236 -28.901 1.551 2.307 -0.168 0.248 C1 Z6J 2
16632Z6J C2 C2 C 0 1 N N S -1.309 -29.787 0.729 0.846 -0.063 -0.193 C2 Z6J 3
16633Z6J O2 O2 O 0 1 N N N -0.647 -28.993 -0.260 0.297 1.206 0.199 O2 Z6J 4
16634Z6J C3 C3 C 0 1 N N R -2.054 -30.904 0.006 -0.016 -1.120 0.542 C3 Z6J 5
16635Z6J O3 O3 O 0 1 N N N -1.484 -32.164 0.372 -0.007 -2.367 -0.156 O3 Z6J 6
16636Z6J C4 C4 C 0 1 N N S -1.859 -30.606 -1.473 -1.417 -0.454 0.481 C4 Z6J 7
16637Z6J O4 O4 O 0 1 N N N -1.558 -31.776 -2.239 -2.061 -0.737 -0.763 O4 Z6J 8
16638Z6J C5 C5 C 0 1 N N R -0.689 -29.638 -1.535 -1.071 1.046 0.591 C5 Z6J 9
16639Z6J O5 O5 O 0 1 N Y N 0.607 -29.926 -1.728 -1.916 1.804 -0.277 O5 Z6J 10
16640Z6J H11 H11 H 0 1 N N N -1.636 -28.139 2.070 2.675 -1.174 0.048 H11 Z6J 11
16641Z6J H12 H12 H 0 1 N N N -2.761 -29.522 2.292 2.380 0.040 1.316 H12 Z6J 12
16642Z6J H21 H21 H 0 1 N N N -0.567 -30.240 1.403 0.766 -0.192 -1.272 H21 Z6J 13
16643Z6J H31 H31 H 0 1 N N N -3.124 -30.863 0.258 0.315 -1.248 1.573 H31 Z6J 14
16644Z6J H3O H3O H 0 1 N Y N -1.945 -32.863 -0.076 -0.533 -3.059 0.268 H3O Z6J 15
16645Z6J H41 H41 H 0 1 N N N -2.760 -30.111 -1.864 -2.036 -0.775 1.318 H41 Z6J 16
16646Z6J H4O H4O H 0 1 N Y N -1.446 -31.537 -3.152 -2.939 -0.343 -0.850 H4O Z6J 17
16647Z6J H51 H51 H 0 1 N N N -0.977 -28.870 -2.269 -1.202 1.381 1.621 H51 Z6J 18
16648Z6J HOT HOT H 0 1 N Y N 0.713 -30.368 -2.562 -1.746 2.756 -0.260 HOT Z6J 19
16649Z6J H1O H1O H 0 1 N Y N -3.768 -27.702 1.258 4.032 0.770 -0.248 H1O Z6J 20
16650#
16651loop_
16652_chem_comp_bond.comp_id
16653_chem_comp_bond.atom_id_1
16654_chem_comp_bond.atom_id_2
16655_chem_comp_bond.value_order
16656_chem_comp_bond.pdbx_aromatic_flag
16657_chem_comp_bond.pdbx_stereo_config
16658_chem_comp_bond.pdbx_ordinal
16659Z6J O1 C1 SING N N 1
16660Z6J C1 C2 SING N N 2
16661Z6J C2 O2 SING N N 3
16662Z6J C2 C3 SING N N 4
16663Z6J O2 C5 SING N N 5
16664Z6J C3 O3 SING N N 6
16665Z6J C3 C4 SING N N 7
16666Z6J C4 O4 SING N N 8
16667Z6J C4 C5 SING N N 9
16668Z6J C5 O5 SING N N 10
16669Z6J C1 H11 SING N N 11
16670Z6J C1 H12 SING N N 12
16671Z6J C2 H21 SING N N 13
16672Z6J C3 H31 SING N N 14
16673Z6J C5 H51 SING N N 15
16674Z6J O3 H3O SING N N 16
16675Z6J C4 H41 SING N N 17
16676Z6J O4 H4O SING N N 18
16677Z6J O5 HOT SING N N 19
16678Z6J O1 H1O SING N N 20
16679#
16680loop_
16681_pdbx_chem_comp_descriptor.comp_id
16682_pdbx_chem_comp_descriptor.type
16683_pdbx_chem_comp_descriptor.program
16684_pdbx_chem_comp_descriptor.program_version
16685_pdbx_chem_comp_descriptor.descriptor
16686Z6J SMILES ACDLabs 12.01 "OC1C(OC(O)C1O)CO"
16687Z6J InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1"
16688Z6J InChIKey InChI 1.03 HMFHBZSHGGEWLO-NEEWWZBLSA-N
16689Z6J SMILES_CANONICAL CACTVS 3.370 "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O"
16690Z6J SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
16691Z6J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O"
16692Z6J SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)O)O)O)O"
16693#
16694loop_
16695_pdbx_chem_comp_identifier.comp_id
16696_pdbx_chem_comp_identifier.type
16697_pdbx_chem_comp_identifier.program
16698_pdbx_chem_comp_identifier.program_version
16699_pdbx_chem_comp_identifier.identifier
16700Z6J "SYSTEMATIC NAME" ACDLabs 12.01 alpha-L-ribofuranose
16701Z6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol"
16702Z6J "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRibfa
16703Z6J "COMMON NAME" GMML 1.0 a-L-ribofuranose
16704Z6J "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Ribf
16705Z6J "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rib
16706#
16707loop_
16708_pdbx_chem_comp_feature.comp_id
16709_pdbx_chem_comp_feature.source
16710_pdbx_chem_comp_feature.type
16711_pdbx_chem_comp_feature.value
16712Z6J PDB "CARBOHYDRATE ISOMER" L
16713Z6J PDB "CARBOHYDRATE RING" furanose
16714Z6J PDB "CARBOHYDRATE ANOMER" alpha
16715#
16716loop_
16717_pdbx_chem_comp_audit.comp_id
16718_pdbx_chem_comp_audit.action_type
16719_pdbx_chem_comp_audit.date
16720_pdbx_chem_comp_audit.processing_site
16721Z6J "Create component" 2012-12-19 RCSB
16722Z6J "Initial release" 2014-05-28 RCSB
16723Z6J "Other modification" 2019-08-12 RCSB
16724Z6J "Other modification" 2019-12-19 RCSB
16725#
16726
16727
16728data_TYR_LSN3
16729#
16730_chem_comp.id TYR_LSN3
16731_chem_comp.name "L-TYROSINE N-TERMINAL PROTONATED FRAGMENT"
16732_chem_comp.type "L-PEPTIDE LINKING"
16733_chem_comp.pdbx_type ATOMP
16734_chem_comp.formula "C9 H11 N O2"
16735_chem_comp.mon_nstd_parent_comp_id TYR
16736_chem_comp.pdbx_synonyms ?
16737_chem_comp.pdbx_formal_charge 0
16738_chem_comp.pdbx_initial_date 2006-12-20
16739_chem_comp.pdbx_modified_date 2008-04-15
16740_chem_comp.pdbx_ambiguous_flag N
16741_chem_comp.pdbx_release_status REL
16742_chem_comp.pdbx_replaced_by ?
16743_chem_comp.pdbx_replaces ?
16744_chem_comp.formula_weight 165.189
16745_chem_comp.one_letter_code Y
16746_chem_comp.three_letter_code TYR
16747_chem_comp.pdbx_model_coordinates_details ?
16748_chem_comp.pdbx_model_coordinates_missing_flag N
16749_chem_comp.pdbx_ideal_coordinates_details Corina
16750_chem_comp.pdbx_ideal_coordinates_missing_flag N
16751_chem_comp.pdbx_model_coordinates_db_code ?
16752_chem_comp.pdbx_processing_site ?
16753#
16754loop_
16755_chem_comp_atom.comp_id
16756_chem_comp_atom.atom_id
16757_chem_comp_atom.alt_atom_id
16758_chem_comp_atom.type_symbol
16759_chem_comp_atom.charge
16760_chem_comp_atom.pdbx_align
16761_chem_comp_atom.pdbx_aromatic_flag
16762_chem_comp_atom.pdbx_leaving_atom_flag
16763_chem_comp_atom.pdbx_stereo_config
16764_chem_comp_atom.model_Cartn_x
16765_chem_comp_atom.model_Cartn_y
16766_chem_comp_atom.model_Cartn_z
16767_chem_comp_atom.pdbx_model_Cartn_x_ideal
16768_chem_comp_atom.pdbx_model_Cartn_y_ideal
16769_chem_comp_atom.pdbx_model_Cartn_z_ideal
16770_chem_comp_atom.pdbx_ordinal
16771TYR_LSN3 N N N 1 1 N N N 5.005 5.256 15.563 -1.968 1.301 -0.547 1
16772TYR_LSN3 CA CA C 0 1 N N S 5.326 6.328 16.507 -2.109 -0.115 -0.179 2
16773TYR_LSN3 C C C -1 1 N N N 4.742 7.680 16.116 -3.537 -0.393 0.212 3
16774TYR_LSN3 O O O 0 1 N N N 4.185 8.411 16.947 -4.427 -0.208 -0.583 4
16775TYR_LSN3 CB CB C 0 1 N N N 6.836 6.389 16.756 -1.186 -0.429 1.001 5
16776TYR_LSN3 CG CG C 0 1 Y N N 7.377 5.438 17.795 0.250 -0.269 0.572 6
16777TYR_LSN3 CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 0.877 0.956 0.707 7
16778TYR_LSN3 CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 0.939 -1.348 0.051 8
16779TYR_LSN3 CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 2.194 1.105 0.315 9
16780TYR_LSN3 CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 2.255 -1.204 -0.342 10
16781TYR_LSN3 CZ CZ C 0 1 Y N N 8.439 3.756 19.805 2.886 0.025 -0.213 11
16782TYR_LSN3 OH OH O 0 1 N N N 8.954 2.936 20.781 4.180 0.170 -0.600 12
16783TYR_LSN3 HA HA H 0 1 N N N 4.833 6.077 17.458 -1.836 -0.739 -1.030 13
16784TYR_LSN3 HB2 1HB H 0 1 N N N 7.334 6.152 15.804 -1.400 0.256 1.821 14
16785TYR_LSN3 HB3 2HB H 0 1 N N N 7.035 7.399 17.143 -1.355 -1.454 1.330 15
16786TYR_LSN3 HD1 HD1 H 0 1 N N N 5.981 6.002 19.304 0.338 1.796 1.118 16
16787TYR_LSN3 HD2 HD2 H 0 1 N N N 8.950 4.627 16.586 0.448 -2.305 -0.049 17
16788TYR_LSN3 HE1 HE1 H 0 1 N N N 6.817 4.486 21.021 2.683 2.062 0.420 18
16789TYR_LSN3 HE2 HE2 H 0 1 N N N 9.912 3.229 18.345 2.793 -2.047 -0.748 19
16790TYR_LSN3 HH HH H 0 1 N N N 9.073 2.061 20.430 4.823 -0.014 0.099 20
16791TYR_LSN3 H1 H1 H 0 1 N N N 4.932 5.635 14.640 -1.012 1.487 -0.808 21
16792TYR_LSN3 H2 H2 H 0 1 N N N 5.729 4.566 15.584 -2.576 1.508 -1.324 22
16793TYR_LSN3 H3 H3 H 0 1 N N N 4.135 4.835 15.820 -2.220 1.879 0.241 23
16794#
16795loop_
16796_chem_comp_bond.comp_id
16797_chem_comp_bond.atom_id_1
16798_chem_comp_bond.atom_id_2
16799_chem_comp_bond.value_order
16800_chem_comp_bond.pdbx_aromatic_flag
16801_chem_comp_bond.pdbx_stereo_config
16802_chem_comp_bond.pdbx_ordinal
16803TYR_LSN3 N CA SING N N 1
16804TYR_LSN3 CA C SING N N 2
16805TYR_LSN3 CA CB SING N N 3
16806TYR_LSN3 CA HA SING N N 4
16807TYR_LSN3 C O DOUB N N 5
16808TYR_LSN3 CB CG SING N N 6
16809TYR_LSN3 CB HB2 SING N N 7
16810TYR_LSN3 CB HB3 SING N N 8
16811TYR_LSN3 CG CD1 DOUB Y N 9
16812TYR_LSN3 CG CD2 SING Y N 10
16813TYR_LSN3 CD1 CE1 SING Y N 11
16814TYR_LSN3 CD1 HD1 SING N N 12
16815TYR_LSN3 CD2 CE2 DOUB Y N 13
16816TYR_LSN3 CD2 HD2 SING N N 14
16817TYR_LSN3 CE1 CZ DOUB Y N 15
16818TYR_LSN3 CE1 HE1 SING N N 16
16819TYR_LSN3 CE2 CZ SING Y N 17
16820TYR_LSN3 CE2 HE2 SING N N 18
16821TYR_LSN3 CZ OH SING N N 19
16822TYR_LSN3 OH HH SING N N 20
16823TYR_LSN3 H1 N SING N N 21
16824TYR_LSN3 H2 N SING N N 22
16825TYR_LSN3 H3 N SING N N 23
16826#
16827loop_
16828_pdbx_chem_comp_descriptor.comp_id
16829_pdbx_chem_comp_descriptor.type
16830_pdbx_chem_comp_descriptor.program
16831_pdbx_chem_comp_descriptor.program_version
16832_pdbx_chem_comp_descriptor.descriptor
16833TYR_LSN3 SMILES ACDLabs 10.04 O=[C-]C(Cc1ccc(O)cc1)[NH3+]
16834TYR_LSN3 InChI InChI 1.01 InChI=1/C9H10NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5,10H2/q-1/p+1/t8-/m0/s1
16835TYR_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1ccc(O)cc1)[C-]=O
16836TYR_LSN3 SMILES CACTVS 3.341 [NH3+][CH](Cc1ccc(O)cc1)[C-]=O
16837TYR_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H]([C-]=O)[NH3+])O
16838TYR_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC([C-]=O)[NH3+])O
16839#
16840loop_
16841_pdbx_chem_comp_identifier.comp_id
16842_pdbx_chem_comp_identifier.type
16843_pdbx_chem_comp_identifier.program
16844_pdbx_chem_comp_identifier.program_version
16845_pdbx_chem_comp_identifier.identifier
16846TYR_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(4-hydroxyphenyl)-1-oxopropan-1-ide
16847TYR_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-(4-hydroxyphenyl)-3-oxo-propan-2-yl]azanium
16848#
16849
16850
16851data_ILE_LEO2
16852#
16853_chem_comp.id ILE_LEO2
16854_chem_comp.name "L-ISOLEUCINE C-TERMINAL DEPROTONATED FRAGMENT"
16855_chem_comp.type "L-PEPTIDE LINKING"
16856_chem_comp.pdbx_type ATOMP
16857_chem_comp.formula "C6 H11 N O2"
16858_chem_comp.mon_nstd_parent_comp_id ILE
16859_chem_comp.pdbx_synonyms ?
16860_chem_comp.pdbx_formal_charge -2
16861_chem_comp.pdbx_initial_date 2006-12-20
16862_chem_comp.pdbx_modified_date 2008-04-15
16863_chem_comp.pdbx_ambiguous_flag N
16864_chem_comp.pdbx_release_status REL
16865_chem_comp.pdbx_replaced_by ?
16866_chem_comp.pdbx_replaces ?
16867_chem_comp.formula_weight 129.157
16868_chem_comp.one_letter_code I
16869_chem_comp.three_letter_code ILE
16870_chem_comp.pdbx_model_coordinates_details ?
16871_chem_comp.pdbx_model_coordinates_missing_flag N
16872_chem_comp.pdbx_ideal_coordinates_details Corina
16873_chem_comp.pdbx_ideal_coordinates_missing_flag N
16874_chem_comp.pdbx_model_coordinates_db_code ?
16875_chem_comp.pdbx_processing_site ?
16876#
16877loop_
16878_chem_comp_atom.comp_id
16879_chem_comp_atom.atom_id
16880_chem_comp_atom.alt_atom_id
16881_chem_comp_atom.type_symbol
16882_chem_comp_atom.charge
16883_chem_comp_atom.pdbx_align
16884_chem_comp_atom.pdbx_aromatic_flag
16885_chem_comp_atom.pdbx_leaving_atom_flag
16886_chem_comp_atom.pdbx_stereo_config
16887_chem_comp_atom.model_Cartn_x
16888_chem_comp_atom.model_Cartn_y
16889_chem_comp_atom.model_Cartn_z
16890_chem_comp_atom.pdbx_model_Cartn_x_ideal
16891_chem_comp_atom.pdbx_model_Cartn_y_ideal
16892_chem_comp_atom.pdbx_model_Cartn_z_ideal
16893_chem_comp_atom.pdbx_ordinal
16894ILE_LEO2 N N N -1 1 N N N 52.625 76.235 68.049 0.460 1.927 0.215 1
16895ILE_LEO2 CA CA C 0 1 N N S 52.964 77.620 67.705 0.415 0.488 0.507 2
16896ILE_LEO2 C C C 0 1 N N N 51.910 78.234 66.791 1.675 -0.167 0.003 3
16897ILE_LEO2 O O O 0 1 N N N 51.409 77.508 65.911 2.531 0.503 -0.549 4
16898ILE_LEO2 CB CB C 0 1 N N S 54.346 77.727 66.970 -0.797 -0.136 -0.188 5
16899ILE_LEO2 CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -2.077 0.529 0.325 6
16900ILE_LEO2 CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 -0.844 -1.635 0.117 7
16901ILE_LEO2 CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 -3.277 -0.006 -0.458 8
16902ILE_LEO2 OXT OXT O -1 1 N Y N 51.631 79.444 66.958 1.838 -1.367 0.147 9
16903ILE_LEO2 H H H 0 1 N N N 52.548 75.693 67.212 0.535 2.092 -0.778 10
16904ILE_LEO2 HA HA H 0 1 N N N 53.012 78.163 68.661 0.333 0.338 1.584 11
16905ILE_LEO2 HB HB H 0 1 N N N 55.072 77.091 67.497 -0.716 0.014 -1.264 12
16906ILE_LEO2 HG12 1HG1 H 0 0 N N N 54.065 79.825 66.575 -2.204 0.304 1.383 13
16907ILE_LEO2 HG13 2HG1 H 0 0 N N N 55.089 79.430 68.036 -2.005 1.608 0.188 14
16908ILE_LEO2 HG21 1HG2 H 0 0 N N N 54.187 78.102 64.845 -1.707 -2.079 -0.378 15
16909ILE_LEO2 HG22 2HG2 H 0 0 N N N 55.082 76.605 65.273 0.068 -2.108 -0.248 16
16910ILE_LEO2 HG23 3HG2 H 0 0 N N N 53.292 76.653 65.416 -0.925 -1.785 1.194 17
16911ILE_LEO2 HD11 1HD1 H 0 0 N N N 55.870 79.431 65.101 -3.150 0.219 -1.517 18
16912ILE_LEO2 HD12 2HD1 H 0 0 N N N 56.612 80.321 66.473 -3.349 -1.085 -0.322 19
16913ILE_LEO2 HD13 3HD1 H 0 0 N N N 56.812 78.540 66.344 -4.189 0.467 -0.094 20
16914#
16915loop_
16916_chem_comp_bond.comp_id
16917_chem_comp_bond.atom_id_1
16918_chem_comp_bond.atom_id_2
16919_chem_comp_bond.value_order
16920_chem_comp_bond.pdbx_aromatic_flag
16921_chem_comp_bond.pdbx_stereo_config
16922_chem_comp_bond.pdbx_ordinal
16923ILE_LEO2 N CA SING N N 1
16924ILE_LEO2 N H SING N N 2
16925ILE_LEO2 CA C SING N N 3
16926ILE_LEO2 CA CB SING N N 4
16927ILE_LEO2 CA HA SING N N 5
16928ILE_LEO2 C O DOUB N N 6
16929ILE_LEO2 C OXT SING N N 7
16930ILE_LEO2 CB CG1 SING N N 8
16931ILE_LEO2 CB CG2 SING N N 9
16932ILE_LEO2 CB HB SING N N 10
16933ILE_LEO2 CG1 CD1 SING N N 11
16934ILE_LEO2 CG1 HG12 SING N N 12
16935ILE_LEO2 CG1 HG13 SING N N 13
16936ILE_LEO2 CG2 HG21 SING N N 14
16937ILE_LEO2 CG2 HG22 SING N N 15
16938ILE_LEO2 CG2 HG23 SING N N 16
16939ILE_LEO2 CD1 HD11 SING N N 17
16940ILE_LEO2 CD1 HD12 SING N N 18
16941ILE_LEO2 CD1 HD13 SING N N 19
16942#
16943loop_
16944_pdbx_chem_comp_descriptor.comp_id
16945_pdbx_chem_comp_descriptor.type
16946_pdbx_chem_comp_descriptor.program
16947_pdbx_chem_comp_descriptor.program_version
16948_pdbx_chem_comp_descriptor.descriptor
16949ILE_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])C(C)CC
16950ILE_LEO2 InChI InChI 1.01 InChI=1/C6H12NO2/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/q-1/p-1/t4-,5-/m0/s1
16951ILE_LEO2 SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H]([NH-])C([O-])=O
16952ILE_LEO2 SMILES CACTVS 3.341 CC[CH](C)[CH]([NH-])C([O-])=O
16953ILE_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)[O-])[NH-]
16954ILE_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)[O-])[NH-]
16955#
16956loop_
16957_pdbx_chem_comp_identifier.comp_id
16958_pdbx_chem_comp_identifier.type
16959_pdbx_chem_comp_identifier.program
16960_pdbx_chem_comp_identifier.program_version
16961_pdbx_chem_comp_identifier.identifier
16962ILE_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S,3S)-2-azanidyl-3-methylpentanoate
16963ILE_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S)-2-azanidyl-3-methyl-pentanoate
16964#
16965
16966
16967data_CR
16968#
16969_chem_comp.id CR
16970_chem_comp.name "CHROMIUM ION"
16971_chem_comp.type NON-POLYMER
16972_chem_comp.pdbx_type HETAI
16973_chem_comp.formula Cr
16974_chem_comp.mon_nstd_parent_comp_id ?
16975_chem_comp.pdbx_synonyms ?
16976_chem_comp.pdbx_formal_charge 3
16977_chem_comp.pdbx_initial_date 1999-07-08
16978_chem_comp.pdbx_modified_date 2011-06-04
16979_chem_comp.pdbx_ambiguous_flag N
16980_chem_comp.pdbx_release_status REL
16981_chem_comp.pdbx_replaced_by ?
16982_chem_comp.pdbx_replaces ?
16983_chem_comp.formula_weight 51.996
16984_chem_comp.one_letter_code ?
16985_chem_comp.three_letter_code CR
16986_chem_comp.pdbx_model_coordinates_details ?
16987_chem_comp.pdbx_model_coordinates_missing_flag N
16988_chem_comp.pdbx_ideal_coordinates_details ?
16989_chem_comp.pdbx_ideal_coordinates_missing_flag N
16990_chem_comp.pdbx_model_coordinates_db_code ?
16991_chem_comp.pdbx_subcomponent_list ?
16992_chem_comp.pdbx_processing_site RCSB
16993#
16994_chem_comp_atom.comp_id CR
16995_chem_comp_atom.atom_id CR
16996_chem_comp_atom.alt_atom_id CR
16997_chem_comp_atom.type_symbol CR
16998_chem_comp_atom.charge 3
16999_chem_comp_atom.pdbx_align 0
17000_chem_comp_atom.pdbx_aromatic_flag N
17001_chem_comp_atom.pdbx_leaving_atom_flag N
17002_chem_comp_atom.pdbx_stereo_config N
17003_chem_comp_atom.model_Cartn_x 0.000
17004_chem_comp_atom.model_Cartn_y 0.000
17005_chem_comp_atom.model_Cartn_z 0.000
17006_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
17007_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
17008_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
17009_chem_comp_atom.pdbx_component_atom_id CR
17010_chem_comp_atom.pdbx_component_comp_id CR
17011_chem_comp_atom.pdbx_ordinal 1
17012#
17013loop_
17014_pdbx_chem_comp_descriptor.comp_id
17015_pdbx_chem_comp_descriptor.type
17016_pdbx_chem_comp_descriptor.program
17017_pdbx_chem_comp_descriptor.program_version
17018_pdbx_chem_comp_descriptor.descriptor
17019CR SMILES ACDLabs 10.04 "[Cr+3]"
17020CR SMILES_CANONICAL CACTVS 3.341 "[Cr+3]"
17021CR SMILES CACTVS 3.341 "[Cr+3]"
17022CR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cr+3]"
17023CR SMILES "OpenEye OEToolkits" 1.5.0 "[Cr+3]"
17024CR InChI InChI 1.03 InChI=1S/Cr/q+3
17025CR InChIKey InChI 1.03 BFGKITSFLPAWGI-UHFFFAOYSA-N
17026#
17027loop_
17028_pdbx_chem_comp_identifier.comp_id
17029_pdbx_chem_comp_identifier.type
17030_pdbx_chem_comp_identifier.program
17031_pdbx_chem_comp_identifier.program_version
17032_pdbx_chem_comp_identifier.identifier
17033CR "SYSTEMATIC NAME" ACDLabs 10.04 "chromium(3+)"
17034CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "chromium(+3) cation"
17035#
17036loop_
17037_pdbx_chem_comp_audit.comp_id
17038_pdbx_chem_comp_audit.action_type
17039_pdbx_chem_comp_audit.date
17040_pdbx_chem_comp_audit.processing_site
17041CR "Create component" 1999-07-08 RCSB
17042CR "Modify descriptor" 2011-06-04 RCSB
17043#
17044
17045
17046data_HIC
17047#
17048_chem_comp.id HIC
17049_chem_comp.name 4-METHYL-HISTIDINE
17050_chem_comp.type "L-PEPTIDE LINKING"
17051_chem_comp.pdbx_type ATOMP
17052_chem_comp.formula "C7 H11 N3 O2"
17053_chem_comp.mon_nstd_parent_comp_id HIS
17054_chem_comp.pdbx_synonyms ?
17055_chem_comp.pdbx_formal_charge 0
17056_chem_comp.pdbx_initial_date 1999-07-08
17057_chem_comp.pdbx_modified_date 2011-06-04
17058_chem_comp.pdbx_ambiguous_flag N
17059_chem_comp.pdbx_release_status REL
17060_chem_comp.pdbx_replaced_by ?
17061_chem_comp.pdbx_replaces NEM
17062_chem_comp.formula_weight 169.181
17063_chem_comp.one_letter_code H
17064_chem_comp.three_letter_code HIC
17065_chem_comp.pdbx_model_coordinates_details ?
17066_chem_comp.pdbx_model_coordinates_missing_flag N
17067_chem_comp.pdbx_ideal_coordinates_details ?
17068_chem_comp.pdbx_ideal_coordinates_missing_flag N
17069_chem_comp.pdbx_model_coordinates_db_code 1ESV
17070_chem_comp.pdbx_subcomponent_list ?
17071_chem_comp.pdbx_processing_site EBI
17072#
17073loop_
17074_chem_comp_atom.comp_id
17075_chem_comp_atom.atom_id
17076_chem_comp_atom.alt_atom_id
17077_chem_comp_atom.type_symbol
17078_chem_comp_atom.charge
17079_chem_comp_atom.pdbx_align
17080_chem_comp_atom.pdbx_aromatic_flag
17081_chem_comp_atom.pdbx_leaving_atom_flag
17082_chem_comp_atom.pdbx_stereo_config
17083_chem_comp_atom.model_Cartn_x
17084_chem_comp_atom.model_Cartn_y
17085_chem_comp_atom.model_Cartn_z
17086_chem_comp_atom.pdbx_model_Cartn_x_ideal
17087_chem_comp_atom.pdbx_model_Cartn_y_ideal
17088_chem_comp_atom.pdbx_model_Cartn_z_ideal
17089_chem_comp_atom.pdbx_component_atom_id
17090_chem_comp_atom.pdbx_component_comp_id
17091_chem_comp_atom.pdbx_ordinal
17092HIC N N N 0 1 N N N 22.323 -2.134 76.952 -1.084 1.211 -1.118 N HIC 1
17093HIC CA CA C 0 1 N N S 23.532 -2.260 76.147 0.094 0.411 -1.475 CA HIC 2
17094HIC C C C 0 1 N N N 23.231 -2.774 74.736 -0.010 -0.025 -2.913 C HIC 3
17095HIC O O O 0 1 N N N 24.021 -3.508 74.144 -1.096 -0.204 -3.412 O HIC 4
17096HIC CB CB C 0 1 N N N 24.541 -3.179 76.838 0.167 -0.821 -0.572 CB HIC 5
17097HIC CG CG C 0 1 Y N N 25.006 -2.678 78.170 0.273 -0.384 0.866 CG HIC 6
17098HIC ND1 ND1 N 0 1 Y N N 25.714 -1.511 78.333 1.252 0.366 1.391 ND1 HIC 7
17099HIC CD2 CD2 C 0 1 Y N N 24.863 -3.188 79.411 -0.595 -0.685 1.850 CD2 HIC 8
17100HIC CE1 CE1 C 0 1 Y N N 25.986 -1.331 79.607 1.020 0.547 2.663 CE1 HIC 9
17101HIC NE2 NE2 N 0 1 Y N N 25.481 -2.340 80.317 -0.124 -0.089 2.989 NE2 HIC 10
17102HIC CZ CZ C 0 1 N N N 25.535 -2.559 81.747 -0.744 -0.139 4.316 CZ HIC 11
17103HIC OXT OXT O 0 1 N Y N 22.106 -2.357 74.182 1.101 -0.215 -3.641 OXT HIC 12
17104HIC H H H 0 1 N N N 22.523 -1.791 77.891 -1.022 1.392 -0.128 H HIC 13
17105HIC H2 HN2 H 0 1 N Y N 21.804 -3.011 76.980 -1.889 0.618 -1.255 H2 HIC 14
17106HIC HA HA H 0 1 N N N 23.971 -1.240 76.047 0.994 1.012 -1.343 HA HIC 15
17107HIC HB2 1HB H 0 1 N N N 24.131 -4.212 76.929 1.042 -1.414 -0.837 HB2 HIC 16
17108HIC HB3 2HB H 0 1 N N N 25.410 -3.379 76.169 -0.732 -1.422 -0.704 HB3 HIC 17
17109HIC HD2 HD2 H 0 1 N N N 24.335 -4.128 79.643 -1.493 -1.277 1.757 HD2 HIC 18
17110HIC HE1 HE1 H 0 1 N N N 26.546 -0.472 80.014 1.641 1.112 3.342 HE1 HIC 19
17111HIC HZ1 1HZ H 0 1 N N N 26.032 -1.877 82.475 -1.433 0.698 4.426 HZ1 HIC 20
17112HIC HZ2 2HZ H 0 1 N N N 24.483 -2.690 82.093 -1.290 -1.076 4.427 HZ2 HIC 21
17113HIC HZ3 3HZ H 0 1 N N N 25.974 -3.572 81.901 0.029 -0.076 5.081 HZ3 HIC 22
17114HIC HXT HXT H 0 1 N Y N 21.919 -2.675 73.306 1.033 -0.495 -4.564 HXT HIC 23
17115#
17116loop_
17117_chem_comp_bond.comp_id
17118_chem_comp_bond.atom_id_1
17119_chem_comp_bond.atom_id_2
17120_chem_comp_bond.value_order
17121_chem_comp_bond.pdbx_aromatic_flag
17122_chem_comp_bond.pdbx_stereo_config
17123_chem_comp_bond.pdbx_ordinal
17124HIC N CA SING N N 1
17125HIC N H SING N N 2
17126HIC N H2 SING N N 3
17127HIC CA C SING N N 4
17128HIC CA CB SING N N 5
17129HIC CA HA SING N N 6
17130HIC C O DOUB N N 7
17131HIC C OXT SING N N 8
17132HIC CB CG SING N N 9
17133HIC CB HB2 SING N N 10
17134HIC CB HB3 SING N N 11
17135HIC CG ND1 SING Y N 12
17136HIC CG CD2 DOUB Y N 13
17137HIC ND1 CE1 DOUB Y N 14
17138HIC CD2 NE2 SING Y N 15
17139HIC CD2 HD2 SING N N 16
17140HIC CE1 NE2 SING Y N 17
17141HIC CE1 HE1 SING N N 18
17142HIC NE2 CZ SING N N 19
17143HIC CZ HZ1 SING N N 20
17144HIC CZ HZ2 SING N N 21
17145HIC CZ HZ3 SING N N 22
17146HIC OXT HXT SING N N 23
17147#
17148loop_
17149_pdbx_chem_comp_descriptor.comp_id
17150_pdbx_chem_comp_descriptor.type
17151_pdbx_chem_comp_descriptor.program
17152_pdbx_chem_comp_descriptor.program_version
17153_pdbx_chem_comp_descriptor.descriptor
17154HIC SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ncn(c1)C"
17155HIC SMILES_CANONICAL CACTVS 3.341 "Cn1cnc(C[C@H](N)C(O)=O)c1"
17156HIC SMILES CACTVS 3.341 "Cn1cnc(C[CH](N)C(O)=O)c1"
17157HIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)C[C@@H](C(=O)O)N"
17158HIC SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)CC(C(=O)O)N"
17159HIC InChI InChI 1.03 "InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1"
17160HIC InChIKey InChI 1.03 BRMWTNUJHUMWMS-LURJTMIESA-N
17161#
17162loop_
17163_pdbx_chem_comp_identifier.comp_id
17164_pdbx_chem_comp_identifier.type
17165_pdbx_chem_comp_identifier.program
17166_pdbx_chem_comp_identifier.program_version
17167_pdbx_chem_comp_identifier.identifier
17168HIC "SYSTEMATIC NAME" ACDLabs 10.04 1-methyl-L-histidine
17169HIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid"
17170#
17171loop_
17172_pdbx_chem_comp_audit.comp_id
17173_pdbx_chem_comp_audit.action_type
17174_pdbx_chem_comp_audit.date
17175_pdbx_chem_comp_audit.processing_site
17176HIC "Create component" 1999-07-08 EBI
17177HIC "Modify descriptor" 2011-06-04 RCSB
17178#
17179
17180
17181data_Z6H
17182#
17183_chem_comp.id Z6H
17184_chem_comp.name alpha-L-altropyranose
17185_chem_comp.type "L-saccharide, alpha linking"
17186_chem_comp.pdbx_type ATOMS
17187_chem_comp.formula "C6 H12 O6"
17188_chem_comp.mon_nstd_parent_comp_id ?
17189_chem_comp.pdbx_synonyms ?
17190_chem_comp.pdbx_formal_charge 0
17191_chem_comp.pdbx_initial_date 2012-12-17
17192_chem_comp.pdbx_modified_date 2019-12-09
17193_chem_comp.pdbx_ambiguous_flag N
17194_chem_comp.pdbx_release_status REL
17195_chem_comp.pdbx_replaced_by ?
17196_chem_comp.pdbx_replaces ?
17197_chem_comp.formula_weight 180.156
17198_chem_comp.one_letter_code ?
17199_chem_comp.three_letter_code Z6H
17200_chem_comp.pdbx_model_coordinates_details ?
17201_chem_comp.pdbx_model_coordinates_missing_flag N
17202_chem_comp.pdbx_ideal_coordinates_details Corina
17203_chem_comp.pdbx_ideal_coordinates_missing_flag N
17204_chem_comp.pdbx_model_coordinates_db_code ?
17205_chem_comp.pdbx_subcomponent_list ?
17206_chem_comp.pdbx_processing_site RCSB
17207#
17208loop_
17209_chem_comp_atom.comp_id
17210_chem_comp_atom.atom_id
17211_chem_comp_atom.alt_atom_id
17212_chem_comp_atom.type_symbol
17213_chem_comp_atom.charge
17214_chem_comp_atom.pdbx_align
17215_chem_comp_atom.pdbx_aromatic_flag
17216_chem_comp_atom.pdbx_leaving_atom_flag
17217_chem_comp_atom.pdbx_stereo_config
17218_chem_comp_atom.model_Cartn_x
17219_chem_comp_atom.model_Cartn_y
17220_chem_comp_atom.model_Cartn_z
17221_chem_comp_atom.pdbx_model_Cartn_x_ideal
17222_chem_comp_atom.pdbx_model_Cartn_y_ideal
17223_chem_comp_atom.pdbx_model_Cartn_z_ideal
17224_chem_comp_atom.pdbx_component_atom_id
17225_chem_comp_atom.pdbx_component_comp_id
17226_chem_comp_atom.pdbx_ordinal
17227Z6H O1 O1 O 0 1 N Y N 4.109 6.412 2.449 0.914 1.462 1.513 O1 Z6H 1
17228Z6H C1 C1 C 0 1 N N R 3.073 7.028 3.239 0.889 1.461 0.084 C1 Z6H 2
17229Z6H O5 O2 O 0 1 N N N 2.718 6.269 4.414 -0.445 1.221 -0.369 O2 Z6H 3
17230Z6H C5 C2 C 0 1 N N S 2.182 4.944 4.159 -1.001 -0.015 0.085 C2 Z6H 4
17231Z6H C6 C3 C 0 1 N N N 1.985 4.243 5.522 -2.434 -0.151 -0.436 C3 Z6H 5
17232Z6H O6 O3 O 0 1 N N N 3.230 4.247 6.209 -3.250 0.867 0.146 O3 Z6H 6
17233Z6H C4 C4 C 0 1 N N R 0.869 5.035 3.326 -0.155 -1.178 -0.441 C4 Z6H 7
17234Z6H O4 O4 O 0 1 N N N 0.389 3.733 2.985 -0.675 -2.411 0.058 O4 Z6H 8
17235Z6H C3 C5 C 0 1 N N S 1.105 5.882 2.043 1.291 -1.002 0.034 C5 Z6H 9
17236Z6H O3 O5 O 0 1 N N N 1.892 5.120 1.132 1.335 -1.058 1.461 O5 Z6H 10
17237Z6H C2 C6 C 0 1 N N R 1.799 7.234 2.382 1.811 0.358 -0.441 C6 Z6H 11
17238Z6H O2 O6 O 0 1 N N N 0.918 8.017 3.175 1.828 0.390 -1.870 O6 Z6H 12
17239Z6H HO1 H1O H 0 1 N Y N 4.298 6.956 1.693 0.350 2.137 1.916 H1O Z6H 13
17240Z6H H1 H11 H 0 1 N N N 3.418 8.023 3.556 1.230 2.428 -0.286 H11 Z6H 14
17241Z6H H5 H21 H 0 1 N N N 2.912 4.362 3.578 -1.007 -0.033 1.174 H21 Z6H 15
17242Z6H H61 H31 H 0 1 N N N 1.232 4.784 6.113 -2.438 -0.045 -1.520 H31 Z6H 16
17243Z6H H62 H32 H 0 1 N N N 1.651 3.207 5.363 -2.827 -1.131 -0.165 H32 Z6H 17
17244Z6H HO6 H3O H 0 1 N Y N 3.129 3.819 7.051 -4.174 0.842 -0.139 H3O Z6H 18
17245Z6H H4 H41 H 0 1 N N N 0.117 5.554 3.939 -0.183 -1.185 -1.531 H41 Z6H 19
17246Z6H HO4 H4O H 0 1 N Y N -0.411 3.812 2.478 -0.186 -3.192 -0.236 H4O Z6H 20
17247Z6H H3 H51 H 0 1 N N N 0.125 6.104 1.595 1.910 -1.797 -0.382 H51 Z6H 21
17248Z6H HO3 H5O H 0 1 N Y N 2.044 5.627 0.343 2.222 -0.954 1.832 H5O Z6H 22
17249Z6H H2 H61 H 0 1 N N N 2.064 7.752 1.449 2.821 0.515 -0.061 H61 Z6H 23
17250Z6H HO2 H6O H 0 1 N Y N 1.333 8.845 3.387 2.143 1.225 -2.241 H6O Z6H 24
17251#
17252loop_
17253_chem_comp_bond.comp_id
17254_chem_comp_bond.atom_id_1
17255_chem_comp_bond.atom_id_2
17256_chem_comp_bond.value_order
17257_chem_comp_bond.pdbx_aromatic_flag
17258_chem_comp_bond.pdbx_stereo_config
17259_chem_comp_bond.pdbx_ordinal
17260Z6H C1 C2 SING N N 1
17261Z6H C1 O1 SING N N 2
17262Z6H C1 O5 SING N N 3
17263Z6H C1 H1 SING N N 4
17264Z6H C2 C3 SING N N 5
17265Z6H C2 O2 SING N N 6
17266Z6H C2 H2 SING N N 7
17267Z6H C3 C4 SING N N 8
17268Z6H C3 O3 SING N N 9
17269Z6H C3 H3 SING N N 10
17270Z6H C4 C5 SING N N 11
17271Z6H C4 O4 SING N N 12
17272Z6H C4 H4 SING N N 13
17273Z6H C5 C6 SING N N 14
17274Z6H C5 O5 SING N N 15
17275Z6H C5 H5 SING N N 16
17276Z6H C6 O6 SING N N 17
17277Z6H C6 H61 SING N N 18
17278Z6H C6 H62 SING N N 19
17279Z6H O1 HO1 SING N N 20
17280Z6H O2 HO2 SING N N 21
17281Z6H O3 HO3 SING N N 22
17282Z6H O4 HO4 SING N N 23
17283Z6H O6 HO6 SING N N 24
17284#
17285loop_
17286_pdbx_chem_comp_descriptor.comp_id
17287_pdbx_chem_comp_descriptor.type
17288_pdbx_chem_comp_descriptor.program
17289_pdbx_chem_comp_descriptor.program_version
17290_pdbx_chem_comp_descriptor.descriptor
17291Z6H SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO"
17292Z6H InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1"
17293Z6H InChIKey InChI 1.03 WQZGKKKJIJFFOK-FQJSGBEDSA-N
17294Z6H SMILES_CANONICAL CACTVS 3.370 "OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"
17295Z6H SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
17296Z6H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O"
17297Z6H SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)O"
17298#
17299loop_
17300_pdbx_chem_comp_identifier.comp_id
17301_pdbx_chem_comp_identifier.type
17302_pdbx_chem_comp_identifier.program
17303_pdbx_chem_comp_identifier.program_version
17304_pdbx_chem_comp_identifier.identifier
17305Z6H "SYSTEMATIC NAME" ACDLabs 12.01 alpha-L-altropyranose
17306Z6H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
17307Z6H "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LAltpa
17308Z6H "COMMON NAME" GMML 1.0 a-L-altropyranose
17309Z6H "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Altp
17310Z6H "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Alt
17311#
17312loop_
17313_pdbx_chem_comp_feature.comp_id
17314_pdbx_chem_comp_feature.source
17315_pdbx_chem_comp_feature.type
17316_pdbx_chem_comp_feature.value
17317Z6H PDB "CARBOHYDRATE ISOMER" L
17318Z6H PDB "CARBOHYDRATE RING" pyranose
17319Z6H PDB "CARBOHYDRATE ANOMER" alpha
17320#
17321loop_
17322_pdbx_chem_comp_audit.comp_id
17323_pdbx_chem_comp_audit.action_type
17324_pdbx_chem_comp_audit.date
17325_pdbx_chem_comp_audit.processing_site
17326Z6H "Create component" 2012-12-17 RCSB
17327Z6H "Initial release" 2019-05-15 RCSB
17328Z6H "Other modification" 2019-08-12 RCSB
17329Z6H "Other modification" 2019-12-19 RCSB
17330#
17331
17332
17333data_THR_LL
17334#
17335_chem_comp.id THR_LL
17336_chem_comp.name "L-THREONINE - LINKING EMBEDDED FRAGMENT"
17337_chem_comp.type "L-PEPTIDE LINKING"
17338_chem_comp.pdbx_type ATOMP
17339_chem_comp.formula "C4 H7 N O2"
17340_chem_comp.mon_nstd_parent_comp_id THR
17341_chem_comp.pdbx_synonyms ?
17342_chem_comp.pdbx_formal_charge -2
17343_chem_comp.pdbx_initial_date 2006-12-20
17344_chem_comp.pdbx_modified_date 2008-04-15
17345_chem_comp.pdbx_ambiguous_flag N
17346_chem_comp.pdbx_release_status REL
17347_chem_comp.pdbx_replaced_by ?
17348_chem_comp.pdbx_replaces ?
17349_chem_comp.formula_weight 101.104
17350_chem_comp.one_letter_code T
17351_chem_comp.three_letter_code THR
17352_chem_comp.pdbx_model_coordinates_details ?
17353_chem_comp.pdbx_model_coordinates_missing_flag N
17354_chem_comp.pdbx_ideal_coordinates_details Corina
17355_chem_comp.pdbx_ideal_coordinates_missing_flag N
17356_chem_comp.pdbx_model_coordinates_db_code ?
17357_chem_comp.pdbx_processing_site ?
17358#
17359loop_
17360_chem_comp_atom.comp_id
17361_chem_comp_atom.atom_id
17362_chem_comp_atom.alt_atom_id
17363_chem_comp_atom.type_symbol
17364_chem_comp_atom.charge
17365_chem_comp_atom.pdbx_align
17366_chem_comp_atom.pdbx_aromatic_flag
17367_chem_comp_atom.pdbx_leaving_atom_flag
17368_chem_comp_atom.pdbx_stereo_config
17369_chem_comp_atom.model_Cartn_x
17370_chem_comp_atom.model_Cartn_y
17371_chem_comp_atom.model_Cartn_z
17372_chem_comp_atom.pdbx_model_Cartn_x_ideal
17373_chem_comp_atom.pdbx_model_Cartn_y_ideal
17374_chem_comp_atom.pdbx_model_Cartn_z_ideal
17375_chem_comp_atom.pdbx_ordinal
17376THR_LL N N N -1 1 N N N 36.241 32.034 31.861 0.251 -1.271 0.845 1
17377THR_LL CA CA C 0 1 N N S 35.010 31.223 31.876 0.292 -0.427 -0.357 2
17378THR_LL C C C -1 1 N N N 35.213 30.209 30.769 1.449 0.534 -0.257 3
17379THR_LL O O O 0 1 N N N 35.564 30.621 29.635 2.576 0.113 -0.157 4
17380THR_LL CB CB C 0 1 N N R 33.755 32.073 31.570 -1.015 0.359 -0.474 5
17381THR_LL OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 -1.123 1.269 0.623 6
17382THR_LL CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 -2.198 -0.611 -0.449 7
17383THR_LL H H H 0 1 N N N 36.508 32.218 30.915 0.135 -0.711 1.676 8
17384THR_LL HA HA H 0 1 N N N 34.844 30.770 32.864 0.417 -1.056 -1.239 9
17385THR_LL HB HB H 0 1 N N N 33.792 32.364 30.510 -1.022 0.917 -1.410 10
17386THR_LL HG1 HG1 H 0 1 N N N 33.724 32.966 33.323 -1.123 0.841 1.491 11
17387THR_LL HG21 1HG2 H 0 0 N N N 32.411 31.068 32.943 -2.191 -1.169 0.487 12
17388THR_LL HG22 2HG2 H 0 0 N N N 31.601 31.832 31.534 -3.129 -0.051 -0.532 13
17389THR_LL HG23 3HG2 H 0 0 N N N 32.524 30.306 31.321 -2.115 -1.305 -1.286 14
17390#
17391loop_
17392_chem_comp_bond.comp_id
17393_chem_comp_bond.atom_id_1
17394_chem_comp_bond.atom_id_2
17395_chem_comp_bond.value_order
17396_chem_comp_bond.pdbx_aromatic_flag
17397_chem_comp_bond.pdbx_stereo_config
17398_chem_comp_bond.pdbx_ordinal
17399THR_LL N CA SING N N 1
17400THR_LL N H SING N N 2
17401THR_LL CA C SING N N 3
17402THR_LL CA CB SING N N 4
17403THR_LL CA HA SING N N 5
17404THR_LL C O DOUB N N 6
17405THR_LL CB OG1 SING N N 7
17406THR_LL CB CG2 SING N N 8
17407THR_LL CB HB SING N N 9
17408THR_LL OG1 HG1 SING N N 10
17409THR_LL CG2 HG21 SING N N 11
17410THR_LL CG2 HG22 SING N N 12
17411THR_LL CG2 HG23 SING N N 13
17412#
17413loop_
17414_pdbx_chem_comp_descriptor.comp_id
17415_pdbx_chem_comp_descriptor.type
17416_pdbx_chem_comp_descriptor.program
17417_pdbx_chem_comp_descriptor.program_version
17418_pdbx_chem_comp_descriptor.descriptor
17419THR_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])C(O)C
17420THR_LL InChI InChI 1.01 InChI=1/C4H7NO2/c1-3(7)4(5)2-6/h3-5,7H,1H3/q-2/t3-,4-/m1/s1
17421THR_LL SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H]([NH-])[C-]=O
17422THR_LL SMILES CACTVS 3.341 C[CH](O)[CH]([NH-])[C-]=O
17423THR_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H]([C-]=O)[NH-])O
17424THR_LL SMILES "OpenEye OEToolkits" 1.5.0 CC(C([C-]=O)[NH-])O
17425#
17426loop_
17427_pdbx_chem_comp_identifier.comp_id
17428_pdbx_chem_comp_identifier.type
17429_pdbx_chem_comp_identifier.program
17430_pdbx_chem_comp_identifier.program_version
17431_pdbx_chem_comp_identifier.identifier
17432THR_LL "SYSTEMATIC NAME" ACDLabs 10.04 {(1S)-1-[(1R)-1-hydroxyethyl]-2-oxoethan-2-idyl}azanide
17433THR_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]azanide
17434#
17435
17436
17437data_TB
17438#
17439_chem_comp.id TB
17440_chem_comp.name "TERBIUM(III) ION"
17441_chem_comp.type NON-POLYMER
17442_chem_comp.pdbx_type HETAI
17443_chem_comp.formula Tb
17444_chem_comp.mon_nstd_parent_comp_id ?
17445_chem_comp.pdbx_synonyms ?
17446_chem_comp.pdbx_formal_charge 3
17447_chem_comp.pdbx_initial_date 1999-07-08
17448_chem_comp.pdbx_modified_date 2011-06-04
17449_chem_comp.pdbx_ambiguous_flag N
17450_chem_comp.pdbx_release_status REL
17451_chem_comp.pdbx_replaced_by ?
17452_chem_comp.pdbx_replaces ?
17453_chem_comp.formula_weight 158.925
17454_chem_comp.one_letter_code ?
17455_chem_comp.three_letter_code TB
17456_chem_comp.pdbx_model_coordinates_details ?
17457_chem_comp.pdbx_model_coordinates_missing_flag N
17458_chem_comp.pdbx_ideal_coordinates_details ?
17459_chem_comp.pdbx_ideal_coordinates_missing_flag N
17460_chem_comp.pdbx_model_coordinates_db_code ?
17461_chem_comp.pdbx_subcomponent_list ?
17462_chem_comp.pdbx_processing_site PDBJ
17463#
17464_chem_comp_atom.comp_id TB
17465_chem_comp_atom.atom_id TB
17466_chem_comp_atom.alt_atom_id TB
17467_chem_comp_atom.type_symbol TB
17468_chem_comp_atom.charge 3
17469_chem_comp_atom.pdbx_align 0
17470_chem_comp_atom.pdbx_aromatic_flag N
17471_chem_comp_atom.pdbx_leaving_atom_flag N
17472_chem_comp_atom.pdbx_stereo_config N
17473_chem_comp_atom.model_Cartn_x 0.000
17474_chem_comp_atom.model_Cartn_y 0.000
17475_chem_comp_atom.model_Cartn_z 0.000
17476_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
17477_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
17478_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
17479_chem_comp_atom.pdbx_component_atom_id TB
17480_chem_comp_atom.pdbx_component_comp_id TB
17481_chem_comp_atom.pdbx_ordinal 1
17482#
17483loop_
17484_pdbx_chem_comp_descriptor.comp_id
17485_pdbx_chem_comp_descriptor.type
17486_pdbx_chem_comp_descriptor.program
17487_pdbx_chem_comp_descriptor.program_version
17488_pdbx_chem_comp_descriptor.descriptor
17489TB SMILES ACDLabs 10.04 "[Tb+3]"
17490TB SMILES_CANONICAL CACTVS 3.341 "[Tb+3]"
17491TB SMILES CACTVS 3.341 "[Tb+3]"
17492TB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Tb+3]"
17493TB SMILES "OpenEye OEToolkits" 1.5.0 "[Tb+3]"
17494TB InChI InChI 1.03 InChI=1S/Tb/q+3
17495TB InChIKey InChI 1.03 HKCRVXUAKWXBLE-UHFFFAOYSA-N
17496#
17497loop_
17498_pdbx_chem_comp_identifier.comp_id
17499_pdbx_chem_comp_identifier.type
17500_pdbx_chem_comp_identifier.program
17501_pdbx_chem_comp_identifier.program_version
17502_pdbx_chem_comp_identifier.identifier
17503TB "SYSTEMATIC NAME" ACDLabs 10.04 "terbium(3+)"
17504TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "terbium(+3) cation"
17505#
17506loop_
17507_pdbx_chem_comp_audit.comp_id
17508_pdbx_chem_comp_audit.action_type
17509_pdbx_chem_comp_audit.date
17510_pdbx_chem_comp_audit.processing_site
17511TB "Create component" 1999-07-08 PDBJ
17512TB "Modify descriptor" 2011-06-04 RCSB
17513#
17514
17515
17516data_AAC
17517#
17518_chem_comp.id AAC
17519_chem_comp.name "ACETYLAMINO-ACETIC ACID"
17520_chem_comp.type NON-POLYMER
17521_chem_comp.pdbx_type HETAIN
17522_chem_comp.formula "C4 H7 N O3"
17523_chem_comp.mon_nstd_parent_comp_id ?
17524_chem_comp.pdbx_synonyms ?
17525_chem_comp.pdbx_formal_charge 0
17526_chem_comp.pdbx_initial_date 1999-07-16
17527_chem_comp.pdbx_modified_date 2011-06-04
17528_chem_comp.pdbx_ambiguous_flag N
17529_chem_comp.pdbx_release_status REL
17530_chem_comp.pdbx_replaced_by ?
17531_chem_comp.pdbx_replaces ?
17532_chem_comp.formula_weight 117.103
17533_chem_comp.one_letter_code ?
17534_chem_comp.three_letter_code AAC
17535_chem_comp.pdbx_model_coordinates_details ?
17536_chem_comp.pdbx_model_coordinates_missing_flag N
17537_chem_comp.pdbx_ideal_coordinates_details ?
17538_chem_comp.pdbx_ideal_coordinates_missing_flag N
17539_chem_comp.pdbx_model_coordinates_db_code 1QD8
17540_chem_comp.pdbx_subcomponent_list ?
17541_chem_comp.pdbx_processing_site EBI
17542#
17543loop_
17544_chem_comp_atom.comp_id
17545_chem_comp_atom.atom_id
17546_chem_comp_atom.alt_atom_id
17547_chem_comp_atom.type_symbol
17548_chem_comp_atom.charge
17549_chem_comp_atom.pdbx_align
17550_chem_comp_atom.pdbx_aromatic_flag
17551_chem_comp_atom.pdbx_leaving_atom_flag
17552_chem_comp_atom.pdbx_stereo_config
17553_chem_comp_atom.model_Cartn_x
17554_chem_comp_atom.model_Cartn_y
17555_chem_comp_atom.model_Cartn_z
17556_chem_comp_atom.pdbx_model_Cartn_x_ideal
17557_chem_comp_atom.pdbx_model_Cartn_y_ideal
17558_chem_comp_atom.pdbx_model_Cartn_z_ideal
17559_chem_comp_atom.pdbx_component_atom_id
17560_chem_comp_atom.pdbx_component_comp_id
17561_chem_comp_atom.pdbx_ordinal
17562AAC C1 C1 C 0 1 N N N -8.833 8.436 3.956 -0.063 0.000 -1.833 C1 AAC 1
17563AAC C2 C2 C 0 1 N N N -8.596 9.606 3.027 0.650 0.000 -0.505 C2 AAC 2
17564AAC C3 C3 C 0 1 N N N -9.011 9.553 0.641 0.075 0.000 1.862 C3 AAC 3
17565AAC C4 C4 C 0 1 N N N -8.437 9.175 -0.709 -0.937 0.000 2.977 C4 AAC 4
17566AAC N1 N1 N 0 1 N N N -8.289 9.269 1.706 -0.335 0.000 0.578 N1 AAC 5
17567AAC O1 O1 O 0 1 N N N -9.562 8.623 4.985 0.642 0.000 -2.974 O1 AAC 6
17568AAC O2 O2 O 0 1 N N N -8.296 7.314 3.675 -1.271 0.000 -1.869 O2 AAC 7
17569AAC O3 O3 O 0 1 N N N -10.064 10.166 0.749 1.260 0.000 2.119 O3 AAC 8
17570AAC HC21 1HC2 H 0 0 N N N -9.470 10.297 3.052 1.274 0.890 -0.429 HC21 AAC 9
17571AAC HC22 2HC2 H 0 0 N N N -7.806 10.272 3.445 1.274 -0.890 -0.429 HC22 AAC 10
17572AAC HC41 1HC4 H 0 0 N N N -9.048 9.415 -1.610 -0.421 0.000 3.937 HC41 AAC 11
17573AAC HC42 2HC4 H 0 0 N N N -7.422 9.625 -0.818 -1.562 0.890 2.900 HC42 AAC 12
17574AAC HC43 3HC4 H 0 0 N N N -8.184 8.089 -0.712 -1.562 -0.890 2.900 HC43 AAC 13
17575AAC HN1 HN1 H 0 1 N N N -7.434 8.753 1.493 -1.282 0.000 0.372 HN1 AAC 14
17576AAC HO1 HO1 H 0 1 N N N -9.710 7.888 5.568 0.184 0.000 -3.826 HO1 AAC 15
17577#
17578loop_
17579_chem_comp_bond.comp_id
17580_chem_comp_bond.atom_id_1
17581_chem_comp_bond.atom_id_2
17582_chem_comp_bond.value_order
17583_chem_comp_bond.pdbx_aromatic_flag
17584_chem_comp_bond.pdbx_stereo_config
17585_chem_comp_bond.pdbx_ordinal
17586AAC C1 C2 SING N N 1
17587AAC C1 O1 SING N N 2
17588AAC C1 O2 DOUB N N 3
17589AAC C2 N1 SING N N 4
17590AAC C2 HC21 SING N N 5
17591AAC C2 HC22 SING N N 6
17592AAC C3 C4 SING N N 7
17593AAC C3 N1 SING N N 8
17594AAC C3 O3 DOUB N N 9
17595AAC C4 HC41 SING N N 10
17596AAC C4 HC42 SING N N 11
17597AAC C4 HC43 SING N N 12
17598AAC N1 HN1 SING N N 13
17599AAC O1 HO1 SING N N 14
17600#
17601loop_
17602_pdbx_chem_comp_descriptor.comp_id
17603_pdbx_chem_comp_descriptor.type
17604_pdbx_chem_comp_descriptor.program
17605_pdbx_chem_comp_descriptor.program_version
17606_pdbx_chem_comp_descriptor.descriptor
17607AAC SMILES ACDLabs 10.04 "O=C(NCC(=O)O)C"
17608AAC SMILES_CANONICAL CACTVS 3.341 "CC(=O)NCC(O)=O"
17609AAC SMILES CACTVS 3.341 "CC(=O)NCC(O)=O"
17610AAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCC(=O)O"
17611AAC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NCC(=O)O"
17612AAC InChI InChI 1.03 "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)"
17613AAC InChIKey InChI 1.03 OKJIRPAQVSHGFK-UHFFFAOYSA-N
17614#
17615loop_
17616_pdbx_chem_comp_identifier.comp_id
17617_pdbx_chem_comp_identifier.type
17618_pdbx_chem_comp_identifier.program
17619_pdbx_chem_comp_identifier.program_version
17620_pdbx_chem_comp_identifier.identifier
17621AAC "SYSTEMATIC NAME" ACDLabs 10.04 N-acetylglycine
17622AAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-acetamidoethanoic acid"
17623#
17624loop_
17625_pdbx_chem_comp_audit.comp_id
17626_pdbx_chem_comp_audit.action_type
17627_pdbx_chem_comp_audit.date
17628_pdbx_chem_comp_audit.processing_site
17629AAC "Create component" 1999-07-16 EBI
17630AAC "Modify descriptor" 2011-06-04 RCSB
17631#
17632
17633
17634data_CO
17635#
17636_chem_comp.id CO
17637_chem_comp.name "COBALT (II) ION"
17638_chem_comp.type NON-POLYMER
17639_chem_comp.pdbx_type HETAI
17640_chem_comp.formula Co
17641_chem_comp.mon_nstd_parent_comp_id ?
17642_chem_comp.pdbx_synonyms ?
17643_chem_comp.pdbx_formal_charge 2
17644_chem_comp.pdbx_initial_date 1999-07-08
17645_chem_comp.pdbx_modified_date 2011-06-04
17646_chem_comp.pdbx_ambiguous_flag N
17647_chem_comp.pdbx_release_status REL
17648_chem_comp.pdbx_replaced_by ?
17649_chem_comp.pdbx_replaces ?
17650_chem_comp.formula_weight 58.933
17651_chem_comp.one_letter_code ?
17652_chem_comp.three_letter_code CO
17653_chem_comp.pdbx_model_coordinates_details ?
17654_chem_comp.pdbx_model_coordinates_missing_flag N
17655_chem_comp.pdbx_ideal_coordinates_details ?
17656_chem_comp.pdbx_ideal_coordinates_missing_flag N
17657_chem_comp.pdbx_model_coordinates_db_code ?
17658_chem_comp.pdbx_subcomponent_list ?
17659_chem_comp.pdbx_processing_site RCSB
17660#
17661_chem_comp_atom.comp_id CO
17662_chem_comp_atom.atom_id CO
17663_chem_comp_atom.alt_atom_id CO
17664_chem_comp_atom.type_symbol CO
17665_chem_comp_atom.charge 2
17666_chem_comp_atom.pdbx_align 0
17667_chem_comp_atom.pdbx_aromatic_flag N
17668_chem_comp_atom.pdbx_leaving_atom_flag N
17669_chem_comp_atom.pdbx_stereo_config N
17670_chem_comp_atom.model_Cartn_x 0.000
17671_chem_comp_atom.model_Cartn_y 0.000
17672_chem_comp_atom.model_Cartn_z 0.000
17673_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
17674_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
17675_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
17676_chem_comp_atom.pdbx_component_atom_id CO
17677_chem_comp_atom.pdbx_component_comp_id CO
17678_chem_comp_atom.pdbx_ordinal 1
17679#
17680loop_
17681_pdbx_chem_comp_descriptor.comp_id
17682_pdbx_chem_comp_descriptor.type
17683_pdbx_chem_comp_descriptor.program
17684_pdbx_chem_comp_descriptor.program_version
17685_pdbx_chem_comp_descriptor.descriptor
17686CO SMILES ACDLabs 10.04 "[Co+2]"
17687CO SMILES_CANONICAL CACTVS 3.341 "[Co++]"
17688CO SMILES CACTVS 3.341 "[Co++]"
17689CO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Co+2]"
17690CO SMILES "OpenEye OEToolkits" 1.5.0 "[Co+2]"
17691CO InChI InChI 1.03 InChI=1S/Co/q+2
17692CO InChIKey InChI 1.03 XLJKHNWPARRRJB-UHFFFAOYSA-N
17693#
17694loop_
17695_pdbx_chem_comp_identifier.comp_id
17696_pdbx_chem_comp_identifier.type
17697_pdbx_chem_comp_identifier.program
17698_pdbx_chem_comp_identifier.program_version
17699_pdbx_chem_comp_identifier.identifier
17700CO "SYSTEMATIC NAME" ACDLabs 10.04 "cobalt(2+)"
17701CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cobalt(+2) cation"
17702#
17703loop_
17704_pdbx_chem_comp_audit.comp_id
17705_pdbx_chem_comp_audit.action_type
17706_pdbx_chem_comp_audit.date
17707_pdbx_chem_comp_audit.processing_site
17708CO "Create component" 1999-07-08 RCSB
17709CO "Modify descriptor" 2011-06-04 RCSB
17710#
17711
17712
17713data_GLY_LFZW
17714#
17715_chem_comp.id GLY_LFZW
17716_chem_comp.name "L-GLYCINE FREE ZWITTERION"
17717_chem_comp.type "L-PEPTIDE LINKING"
17718_chem_comp.pdbx_type ATOMP
17719_chem_comp.formula "C2 H5 N O2"
17720_chem_comp.mon_nstd_parent_comp_id GLY
17721_chem_comp.pdbx_synonyms ?
17722_chem_comp.pdbx_formal_charge 0
17723_chem_comp.pdbx_initial_date 2006-12-20
17724_chem_comp.pdbx_modified_date 2008-04-15
17725_chem_comp.pdbx_ambiguous_flag N
17726_chem_comp.pdbx_release_status REL
17727_chem_comp.pdbx_replaced_by ?
17728_chem_comp.pdbx_replaces ?
17729_chem_comp.formula_weight 75.067
17730_chem_comp.one_letter_code G
17731_chem_comp.three_letter_code GLY
17732_chem_comp.pdbx_model_coordinates_details ?
17733_chem_comp.pdbx_model_coordinates_missing_flag N
17734_chem_comp.pdbx_ideal_coordinates_details Corina
17735_chem_comp.pdbx_ideal_coordinates_missing_flag N
17736_chem_comp.pdbx_model_coordinates_db_code ?
17737_chem_comp.pdbx_processing_site ?
17738#
17739loop_
17740_chem_comp_atom.comp_id
17741_chem_comp_atom.atom_id
17742_chem_comp_atom.alt_atom_id
17743_chem_comp_atom.type_symbol
17744_chem_comp_atom.charge
17745_chem_comp_atom.pdbx_align
17746_chem_comp_atom.pdbx_aromatic_flag
17747_chem_comp_atom.pdbx_leaving_atom_flag
17748_chem_comp_atom.pdbx_stereo_config
17749_chem_comp_atom.model_Cartn_x
17750_chem_comp_atom.model_Cartn_y
17751_chem_comp_atom.model_Cartn_z
17752_chem_comp_atom.pdbx_model_Cartn_x_ideal
17753_chem_comp_atom.pdbx_model_Cartn_y_ideal
17754_chem_comp_atom.pdbx_model_Cartn_z_ideal
17755_chem_comp_atom.pdbx_ordinal
17756GLY_LFZW N N N 1 1 N N N 25.463 35.609 47.047 1.847 -0.103 0.000 1
17757GLY_LFZW CA CA C 0 1 N N N 25.329 37.024 46.850 0.694 0.808 -0.000 2
17758GLY_LFZW C C C 0 1 N N N 26.081 37.335 45.572 -0.581 0.004 -0.000 3
17759GLY_LFZW O O O 0 1 N N N 27.024 36.627 45.222 -0.533 -1.214 0.000 4
17760GLY_LFZW OXT OXT O -1 1 N Y N 25.702 38.256 44.874 -1.660 0.572 -0.000 5
17761GLY_LFZW HA2 1HA H 0 1 N N N 24.270 37.305 46.757 0.727 1.436 0.890 6
17762GLY_LFZW HA3 2HA H 0 1 N N N 25.731 37.590 47.703 0.727 1.436 -0.890 7
17763GLY_LFZW H1 H1 H 0 1 N N N 25.494 35.150 46.159 1.816 -0.684 0.824 8
17764GLY_LFZW H2 H2 H 0 1 N N N 26.307 35.421 47.549 1.816 -0.684 -0.824 9
17765GLY_LFZW H3 H3 H 0 1 N N N 24.681 35.270 47.570 2.700 0.435 -0.000 10
17766#
17767loop_
17768_chem_comp_bond.comp_id
17769_chem_comp_bond.atom_id_1
17770_chem_comp_bond.atom_id_2
17771_chem_comp_bond.value_order
17772_chem_comp_bond.pdbx_aromatic_flag
17773_chem_comp_bond.pdbx_stereo_config
17774_chem_comp_bond.pdbx_ordinal
17775GLY_LFZW N CA SING N N 1
17776GLY_LFZW CA C SING N N 2
17777GLY_LFZW CA HA2 SING N N 3
17778GLY_LFZW CA HA3 SING N N 4
17779GLY_LFZW C O DOUB N N 5
17780GLY_LFZW C OXT SING N N 6
17781GLY_LFZW H1 N SING N N 7
17782GLY_LFZW H2 N SING N N 8
17783GLY_LFZW H3 N SING N N 9
17784#
17785loop_
17786_pdbx_chem_comp_descriptor.comp_id
17787_pdbx_chem_comp_descriptor.type
17788_pdbx_chem_comp_descriptor.program
17789_pdbx_chem_comp_descriptor.program_version
17790_pdbx_chem_comp_descriptor.descriptor
17791GLY_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C[NH3+]
17792GLY_LFZW InChI InChI 1.01 InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
17793GLY_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+]CC([O-])=O
17794GLY_LFZW SMILES CACTVS 3.341 [NH3+]CC([O-])=O
17795GLY_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)[O-])[NH3+]
17796GLY_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C(C(=O)[O-])[NH3+]
17797#
17798loop_
17799_pdbx_chem_comp_identifier.comp_id
17800_pdbx_chem_comp_identifier.type
17801_pdbx_chem_comp_identifier.program
17802_pdbx_chem_comp_identifier.program_version
17803_pdbx_chem_comp_identifier.identifier
17804GLY_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 ammonioacetate
17805GLY_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-azaniumylethanoate
17806#
17807
17808
17809data_GLU_LFZW_DHE2
17810#
17811_chem_comp.id GLU_LFZW_DHE2
17812_chem_comp.name "L-GLUTAMIC ACID-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OE2"
17813_chem_comp.type "L-PEPTIDE LINKING"
17814_chem_comp.pdbx_type ATOMP
17815_chem_comp.formula "C5 H8 N O4"
17816_chem_comp.mon_nstd_parent_comp_id GLU
17817_chem_comp.pdbx_synonyms ?
17818_chem_comp.pdbx_formal_charge -1
17819_chem_comp.pdbx_initial_date 2006-12-22
17820_chem_comp.pdbx_modified_date 2008-04-15
17821_chem_comp.pdbx_ambiguous_flag N
17822_chem_comp.pdbx_release_status REL
17823_chem_comp.pdbx_replaced_by ?
17824_chem_comp.pdbx_replaces ?
17825_chem_comp.formula_weight 146.121
17826_chem_comp.one_letter_code E
17827_chem_comp.three_letter_code GLU
17828_chem_comp.pdbx_model_coordinates_details ?
17829_chem_comp.pdbx_model_coordinates_missing_flag N
17830_chem_comp.pdbx_ideal_coordinates_details Corina
17831_chem_comp.pdbx_ideal_coordinates_missing_flag N
17832_chem_comp.pdbx_model_coordinates_db_code ?
17833_chem_comp.pdbx_processing_site ?
17834#
17835loop_
17836_chem_comp_atom.comp_id
17837_chem_comp_atom.atom_id
17838_chem_comp_atom.alt_atom_id
17839_chem_comp_atom.type_symbol
17840_chem_comp_atom.charge
17841_chem_comp_atom.pdbx_align
17842_chem_comp_atom.pdbx_aromatic_flag
17843_chem_comp_atom.pdbx_leaving_atom_flag
17844_chem_comp_atom.pdbx_stereo_config
17845_chem_comp_atom.model_Cartn_x
17846_chem_comp_atom.model_Cartn_y
17847_chem_comp_atom.model_Cartn_z
17848_chem_comp_atom.pdbx_model_Cartn_x_ideal
17849_chem_comp_atom.pdbx_model_Cartn_y_ideal
17850_chem_comp_atom.pdbx_model_Cartn_z_ideal
17851_chem_comp_atom.pdbx_ordinal
17852GLU_LFZW_DHE2 N N N 1 1 N N N 88.261 -7.660 -9.990 -1.227 1.787 0.184 1
17853GLU_LFZW_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 -1.120 0.466 -0.450 2
17854GLU_LFZW_DHE2 C C C 0 1 N N N 88.474 -6.030 -11.811 -2.323 -0.366 -0.084 3
17855GLU_LFZW_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 -2.524 -1.428 -0.648 4
17856GLU_LFZW_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 0.150 -0.232 0.038 5
17857GLU_LFZW_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 1.377 0.547 -0.441 6
17858GLU_LFZW_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 2.628 -0.141 0.040 7
17859GLU_LFZW_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 2.547 -1.160 0.704 8
17860GLU_LFZW_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 3.722 0.322 -0.236 9
17861GLU_LFZW_DHE2 OXT OXT O -1 1 N Y N 88.543 -5.801 -13.033 -3.094 0.023 0.777 10
17862GLU_LFZW_DHE2 HA HA H 0 1 N N N 87.920 -8.099 -12.043 -1.077 0.585 -1.533 11
17863GLU_LFZW_DHE2 HB2 1HB H 0 1 N N N 86.064 -6.160 -10.592 0.148 -0.272 1.128 12
17864GLU_LFZW_DHE2 HB3 2HB H 0 1 N N N 85.891 -6.814 -12.293 0.185 -1.246 -0.362 13
17865GLU_LFZW_DHE2 HG2 1HG H 0 1 N N N 85.624 -9.052 -11.408 1.379 0.586 -1.530 14
17866GLU_LFZW_DHE2 HG3 2HG H 0 1 N N N 85.764 -8.377 -9.712 1.342 1.560 -0.041 15
17867GLU_LFZW_DHE2 H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 -0.423 2.344 -0.062 16
17868GLU_LFZW_DHE2 H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 -2.066 2.247 -0.138 17
17869GLU_LFZW_DHE2 H3 H3 H 0 1 N N N 87.861 -8.535 -9.717 -1.268 1.677 1.186 18
17870#
17871loop_
17872_chem_comp_bond.comp_id
17873_chem_comp_bond.atom_id_1
17874_chem_comp_bond.atom_id_2
17875_chem_comp_bond.value_order
17876_chem_comp_bond.pdbx_aromatic_flag
17877_chem_comp_bond.pdbx_stereo_config
17878_chem_comp_bond.pdbx_ordinal
17879GLU_LFZW_DHE2 N CA SING N N 1
17880GLU_LFZW_DHE2 CA C SING N N 2
17881GLU_LFZW_DHE2 CA CB SING N N 3
17882GLU_LFZW_DHE2 CA HA SING N N 4
17883GLU_LFZW_DHE2 C O DOUB N N 5
17884GLU_LFZW_DHE2 C OXT SING N N 6
17885GLU_LFZW_DHE2 CB CG SING N N 7
17886GLU_LFZW_DHE2 CB HB2 SING N N 8
17887GLU_LFZW_DHE2 CB HB3 SING N N 9
17888GLU_LFZW_DHE2 CG CD SING N N 10
17889GLU_LFZW_DHE2 CG HG2 SING N N 11
17890GLU_LFZW_DHE2 CG HG3 SING N N 12
17891GLU_LFZW_DHE2 CD OE1 DOUB N N 13
17892GLU_LFZW_DHE2 CD OE2 SING N N 14
17893GLU_LFZW_DHE2 H1 N SING N N 15
17894GLU_LFZW_DHE2 H2 N SING N N 16
17895GLU_LFZW_DHE2 H3 N SING N N 17
17896#
17897loop_
17898_pdbx_chem_comp_descriptor.comp_id
17899_pdbx_chem_comp_descriptor.type
17900_pdbx_chem_comp_descriptor.program
17901_pdbx_chem_comp_descriptor.program_version
17902_pdbx_chem_comp_descriptor.descriptor
17903GLU_LFZW_DHE2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])CCC(=O)[O-]
17904GLU_LFZW_DHE2 InChI InChI 1.01 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1
17905GLU_LFZW_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CCC([O-])=O)C([O-])=O
17906GLU_LFZW_DHE2 SMILES CACTVS 3.341 [NH3+][CH](CCC([O-])=O)C([O-])=O
17907GLU_LFZW_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]
17908GLU_LFZW_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])C(C(=O)[O-])[NH3+]
17909#
17910loop_
17911_pdbx_chem_comp_identifier.comp_id
17912_pdbx_chem_comp_identifier.type
17913_pdbx_chem_comp_identifier.program
17914_pdbx_chem_comp_identifier.program_version
17915_pdbx_chem_comp_identifier.identifier
17916GLU_LFZW_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammoniopentanedioate
17917GLU_LFZW_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumylpentanedioate
17918#
17919
17920
17921data_HIS_LL_DHE2
17922#
17923_chem_comp.id HIS_LL_DHE2
17924_chem_comp.name "L-HISTIDINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2"
17925_chem_comp.type "L-PEPTIDE LINKING"
17926_chem_comp.pdbx_type ATOMP
17927_chem_comp.formula "C6 H7 N3 O"
17928_chem_comp.mon_nstd_parent_comp_id HIS
17929_chem_comp.pdbx_synonyms ?
17930_chem_comp.pdbx_formal_charge -2
17931_chem_comp.pdbx_initial_date 2006-12-22
17932_chem_comp.pdbx_modified_date 2008-04-15
17933_chem_comp.pdbx_ambiguous_flag N
17934_chem_comp.pdbx_release_status REL
17935_chem_comp.pdbx_replaced_by ?
17936_chem_comp.pdbx_replaces ?
17937_chem_comp.formula_weight 137.139
17938_chem_comp.one_letter_code H
17939_chem_comp.three_letter_code HIS
17940_chem_comp.pdbx_model_coordinates_details ?
17941_chem_comp.pdbx_model_coordinates_missing_flag N
17942_chem_comp.pdbx_ideal_coordinates_details Corina
17943_chem_comp.pdbx_ideal_coordinates_missing_flag N
17944_chem_comp.pdbx_model_coordinates_db_code ?
17945_chem_comp.pdbx_processing_site ?
17946#
17947loop_
17948_chem_comp_atom.comp_id
17949_chem_comp_atom.atom_id
17950_chem_comp_atom.alt_atom_id
17951_chem_comp_atom.type_symbol
17952_chem_comp_atom.charge
17953_chem_comp_atom.pdbx_align
17954_chem_comp_atom.pdbx_aromatic_flag
17955_chem_comp_atom.pdbx_leaving_atom_flag
17956_chem_comp_atom.pdbx_stereo_config
17957_chem_comp_atom.model_Cartn_x
17958_chem_comp_atom.model_Cartn_y
17959_chem_comp_atom.model_Cartn_z
17960_chem_comp_atom.pdbx_model_Cartn_x_ideal
17961_chem_comp_atom.pdbx_model_Cartn_y_ideal
17962_chem_comp_atom.pdbx_model_Cartn_z_ideal
17963_chem_comp_atom.pdbx_ordinal
17964HIS_LL_DHE2 N N N -1 1 N N N 33.472 42.685 -4.610 1.335 1.315 0.556 1
17965HIS_LL_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.434 -0.098 0.166 2
17966HIS_LL_DHE2 C C C -1 1 N N N 33.773 42.279 -7.040 2.823 -0.382 -0.346 3
17967HIS_LL_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 3.778 -0.210 0.373 4
17968HIS_LL_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.414 -0.395 -0.936 5
17969HIS_LL_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -0.980 -0.230 -0.388 6
17970HIS_LL_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 -1.761 0.891 -0.470 7
17971HIS_LL_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.698 -1.158 0.272 8
17972HIS_LL_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -2.929 0.610 0.147 9
17973HIS_LL_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 -2.884 -0.617 0.589 10
17974HIS_LL_DHE2 H H H 0 1 N N N 33.485 42.227 -3.721 1.521 1.921 -0.229 11
17975HIS_LL_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 1.229 -0.729 1.030 12
17976HIS_LL_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.563 0.297 -1.765 13
17977HIS_LL_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.547 -1.418 -1.288 14
17978HIS_LL_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 -1.521 1.730 -0.893 15
17979HIS_LL_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.376 -2.162 0.505 16
17980HIS_LL_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.762 1.288 0.256 17
17981#
17982loop_
17983_chem_comp_bond.comp_id
17984_chem_comp_bond.atom_id_1
17985_chem_comp_bond.atom_id_2
17986_chem_comp_bond.value_order
17987_chem_comp_bond.pdbx_aromatic_flag
17988_chem_comp_bond.pdbx_stereo_config
17989_chem_comp_bond.pdbx_ordinal
17990HIS_LL_DHE2 N CA SING N N 1
17991HIS_LL_DHE2 N H SING N N 2
17992HIS_LL_DHE2 CA C SING N N 3
17993HIS_LL_DHE2 CA CB SING N N 4
17994HIS_LL_DHE2 CA HA SING N N 5
17995HIS_LL_DHE2 C O DOUB N N 6
17996HIS_LL_DHE2 CB CG SING N N 7
17997HIS_LL_DHE2 CB HB2 SING N N 8
17998HIS_LL_DHE2 CB HB3 SING N N 9
17999HIS_LL_DHE2 CG ND1 SING Y N 10
18000HIS_LL_DHE2 CG CD2 DOUB Y N 11
18001HIS_LL_DHE2 ND1 CE1 DOUB Y N 12
18002HIS_LL_DHE2 ND1 HD1 SING N N 13
18003HIS_LL_DHE2 CD2 NE2 SING Y N 14
18004HIS_LL_DHE2 CD2 HD2 SING N N 15
18005HIS_LL_DHE2 CE1 NE2 SING Y N 16
18006HIS_LL_DHE2 CE1 HE1 SING N N 17
18007#
18008loop_
18009_pdbx_chem_comp_descriptor.comp_id
18010_pdbx_chem_comp_descriptor.type
18011_pdbx_chem_comp_descriptor.program
18012_pdbx_chem_comp_descriptor.program_version
18013_pdbx_chem_comp_descriptor.descriptor
18014HIS_LL_DHE2 SMILES ACDLabs 10.04 O=[C-]C([NH-])Cc1[nH+]c[n-]c1
18015HIS_LL_DHE2 InChI InChI 1.01 InChI=1/C6H6N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,7H,1H2/q-3/p+1/t5-/m0/s1
18016HIS_LL_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[n-]c[nH+]1)[C-]=O
18017HIS_LL_DHE2 SMILES CACTVS 3.341 [NH-][CH](Cc1c[n-]c[nH+]1)[C-]=O
18018HIS_LL_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)C[C@@H]([C-]=O)[NH-]
18019HIS_LL_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)CC([C-]=O)[NH-]
18020#
18021loop_
18022_pdbx_chem_comp_identifier.comp_id
18023_pdbx_chem_comp_identifier.type
18024_pdbx_chem_comp_identifier.program
18025_pdbx_chem_comp_identifier.program_version
18026_pdbx_chem_comp_identifier.identifier
18027HIS_LL_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 4-[(2S)-2-azanidyl-3-oxopropan-3-idyl]imidazol-3-ium-1-ide
18028HIS_LL_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-imidazol-3-ium-1-id-4-yl-3-oxo-propan-2-yl]azanide
18029#
18030
18031
18032data_ASP_LFZW_DHD2
18033#
18034_chem_comp.id ASP_LFZW_DHD2
18035_chem_comp.name "L-ASPARTIC ACID-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OD2"
18036_chem_comp.type "L-PEPTIDE LINKING"
18037_chem_comp.pdbx_type ATOMP
18038_chem_comp.formula "C4 H6 N O4"
18039_chem_comp.mon_nstd_parent_comp_id ASP
18040_chem_comp.pdbx_synonyms ?
18041_chem_comp.pdbx_formal_charge -1
18042_chem_comp.pdbx_initial_date 2006-12-22
18043_chem_comp.pdbx_modified_date 2008-04-15
18044_chem_comp.pdbx_ambiguous_flag N
18045_chem_comp.pdbx_release_status REL
18046_chem_comp.pdbx_replaced_by ?
18047_chem_comp.pdbx_replaces ?
18048_chem_comp.formula_weight 132.095
18049_chem_comp.one_letter_code D
18050_chem_comp.three_letter_code ASP
18051_chem_comp.pdbx_model_coordinates_details ?
18052_chem_comp.pdbx_model_coordinates_missing_flag N
18053_chem_comp.pdbx_ideal_coordinates_details Corina
18054_chem_comp.pdbx_ideal_coordinates_missing_flag N
18055_chem_comp.pdbx_model_coordinates_db_code ?
18056_chem_comp.pdbx_processing_site ?
18057#
18058loop_
18059_chem_comp_atom.comp_id
18060_chem_comp_atom.atom_id
18061_chem_comp_atom.alt_atom_id
18062_chem_comp_atom.type_symbol
18063_chem_comp_atom.charge
18064_chem_comp_atom.pdbx_align
18065_chem_comp_atom.pdbx_aromatic_flag
18066_chem_comp_atom.pdbx_leaving_atom_flag
18067_chem_comp_atom.pdbx_stereo_config
18068_chem_comp_atom.model_Cartn_x
18069_chem_comp_atom.model_Cartn_y
18070_chem_comp_atom.model_Cartn_z
18071_chem_comp_atom.pdbx_model_Cartn_x_ideal
18072_chem_comp_atom.pdbx_model_Cartn_y_ideal
18073_chem_comp_atom.pdbx_model_Cartn_z_ideal
18074_chem_comp_atom.pdbx_ordinal
18075ASP_LFZW_DHD2 N N N 1 1 N N N 33.487 17.736 39.094 0.339 1.620 -0.205 1
18076ASP_LFZW_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 0.460 0.258 0.333 2
18077ASP_LFZW_DHD2 C C C 0 1 N N N 34.993 16.527 37.537 1.856 -0.256 0.090 3
18078ASP_LFZW_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 2.674 0.447 -0.478 4
18079ASP_LFZW_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 -0.548 -0.657 -0.364 5
18080ASP_LFZW_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 -1.948 -0.216 -0.022 6
18081ASP_LFZW_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 -2.122 0.742 0.712 7
18082ASP_LFZW_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 -2.905 -0.817 -0.478 8
18083ASP_LFZW_DHD2 OXT OXT O -1 1 N Y N 33.935 16.265 36.913 2.167 -1.374 0.462 9
18084ASP_LFZW_DHD2 HA HA H 0 1 N N N 35.356 18.461 38.395 0.259 0.271 1.404 10
18085ASP_LFZW_DHD2 HB2 1HB H 0 1 N N N 36.751 16.919 39.657 -0.404 -0.602 -1.444 11
18086ASP_LFZW_DHD2 HB3 2HB H 0 1 N N N 35.488 17.618 40.770 -0.399 -1.684 -0.030 12
18087ASP_LFZW_DHD2 H1 H1 H 0 1 N N N 33.415 17.787 40.090 0.525 1.607 -1.197 13
18088ASP_LFZW_DHD2 H2 H2 H 0 1 N N N 33.168 18.594 38.692 -0.595 1.964 -0.043 14
18089ASP_LFZW_DHD2 H3 H3 H 0 1 N N N 32.925 16.980 38.758 1.004 2.223 0.254 15
18090#
18091loop_
18092_chem_comp_bond.comp_id
18093_chem_comp_bond.atom_id_1
18094_chem_comp_bond.atom_id_2
18095_chem_comp_bond.value_order
18096_chem_comp_bond.pdbx_aromatic_flag
18097_chem_comp_bond.pdbx_stereo_config
18098_chem_comp_bond.pdbx_ordinal
18099ASP_LFZW_DHD2 N CA SING N N 1
18100ASP_LFZW_DHD2 CA C SING N N 2
18101ASP_LFZW_DHD2 CA CB SING N N 3
18102ASP_LFZW_DHD2 CA HA SING N N 4
18103ASP_LFZW_DHD2 C O DOUB N N 5
18104ASP_LFZW_DHD2 C OXT SING N N 6
18105ASP_LFZW_DHD2 CB CG SING N N 7
18106ASP_LFZW_DHD2 CB HB2 SING N N 8
18107ASP_LFZW_DHD2 CB HB3 SING N N 9
18108ASP_LFZW_DHD2 CG OD1 DOUB N N 10
18109ASP_LFZW_DHD2 CG OD2 SING N N 11
18110ASP_LFZW_DHD2 H1 N SING N N 12
18111ASP_LFZW_DHD2 H2 N SING N N 13
18112ASP_LFZW_DHD2 H3 N SING N N 14
18113#
18114loop_
18115_pdbx_chem_comp_descriptor.comp_id
18116_pdbx_chem_comp_descriptor.type
18117_pdbx_chem_comp_descriptor.program
18118_pdbx_chem_comp_descriptor.program_version
18119_pdbx_chem_comp_descriptor.descriptor
18120ASP_LFZW_DHD2 SMILES ACDLabs 10.04 [O-]C(=O)CC(C([O-])=O)[NH3+]
18121ASP_LFZW_DHD2 InChI InChI 1.01 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1
18122ASP_LFZW_DHD2 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CC([O-])=O)C([O-])=O
18123ASP_LFZW_DHD2 SMILES CACTVS 3.341 [NH3+][CH](CC([O-])=O)C([O-])=O
18124ASP_LFZW_DHD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
18125ASP_LFZW_DHD2 SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH3+])C(=O)[O-]
18126#
18127loop_
18128_pdbx_chem_comp_identifier.comp_id
18129_pdbx_chem_comp_identifier.type
18130_pdbx_chem_comp_identifier.program
18131_pdbx_chem_comp_identifier.program_version
18132_pdbx_chem_comp_identifier.identifier
18133ASP_LFZW_DHD2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammoniobutanedioate
18134ASP_LFZW_DHD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumylbutanedioate
18135#
18136
18137
18138data_ACT
18139#
18140_chem_comp.id ACT
18141_chem_comp.name "ACETATE ION"
18142_chem_comp.type NON-POLYMER
18143_chem_comp.pdbx_type HETAI
18144_chem_comp.formula "C2 H3 O2"
18145_chem_comp.mon_nstd_parent_comp_id ?
18146_chem_comp.pdbx_synonyms ?
18147_chem_comp.pdbx_formal_charge -1
18148_chem_comp.pdbx_initial_date 1999-07-08
18149_chem_comp.pdbx_modified_date 2011-06-04
18150_chem_comp.pdbx_ambiguous_flag N
18151_chem_comp.pdbx_release_status REL
18152_chem_comp.pdbx_replaced_by ?
18153_chem_comp.pdbx_replaces ?
18154_chem_comp.formula_weight 59.044
18155_chem_comp.one_letter_code ?
18156_chem_comp.three_letter_code ACT
18157_chem_comp.pdbx_model_coordinates_details ?
18158_chem_comp.pdbx_model_coordinates_missing_flag N
18159_chem_comp.pdbx_ideal_coordinates_details ?
18160_chem_comp.pdbx_ideal_coordinates_missing_flag N
18161_chem_comp.pdbx_model_coordinates_db_code 1DY5
18162_chem_comp.pdbx_subcomponent_list ?
18163_chem_comp.pdbx_processing_site EBI
18164#
18165loop_
18166_chem_comp_atom.comp_id
18167_chem_comp_atom.atom_id
18168_chem_comp_atom.alt_atom_id
18169_chem_comp_atom.type_symbol
18170_chem_comp_atom.charge
18171_chem_comp_atom.pdbx_align
18172_chem_comp_atom.pdbx_aromatic_flag
18173_chem_comp_atom.pdbx_leaving_atom_flag
18174_chem_comp_atom.pdbx_stereo_config
18175_chem_comp_atom.model_Cartn_x
18176_chem_comp_atom.model_Cartn_y
18177_chem_comp_atom.model_Cartn_z
18178_chem_comp_atom.pdbx_model_Cartn_x_ideal
18179_chem_comp_atom.pdbx_model_Cartn_y_ideal
18180_chem_comp_atom.pdbx_model_Cartn_z_ideal
18181_chem_comp_atom.pdbx_component_atom_id
18182_chem_comp_atom.pdbx_component_comp_id
18183_chem_comp_atom.pdbx_ordinal
18184ACT C C C 0 1 N N N 50.597 -7.080 41.583 -0.072 0.000 0.000 C ACT 1
18185ACT O O O 0 1 N N N 50.991 -7.218 42.861 -0.682 1.056 0.000 O ACT 2
18186ACT OXT OXT O -1 1 N N N 51.393 -7.334 40.483 -0.682 -1.056 0.000 OXT ACT 3
18187ACT CH3 CH3 C 0 1 N N N 49.215 -6.884 41.136 1.435 0.000 0.000 CH3 ACT 4
18188ACT H1 1H H 0 1 N N N 48.888 -6.769 40.076 1.799 0.000 1.028 H1 ACT 5
18189ACT H2 2H H 0 1 N N N 48.620 -7.724 41.563 1.799 -0.890 -0.514 H2 ACT 6
18190ACT H3 3H H 0 1 N N N 48.825 -5.996 41.686 1.799 0.890 -0.514 H3 ACT 7
18191#
18192loop_
18193_chem_comp_bond.comp_id
18194_chem_comp_bond.atom_id_1
18195_chem_comp_bond.atom_id_2
18196_chem_comp_bond.value_order
18197_chem_comp_bond.pdbx_aromatic_flag
18198_chem_comp_bond.pdbx_stereo_config
18199_chem_comp_bond.pdbx_ordinal
18200ACT C O DOUB N N 1
18201ACT C OXT SING N N 2
18202ACT C CH3 SING N N 3
18203ACT CH3 H1 SING N N 4
18204ACT CH3 H2 SING N N 5
18205ACT CH3 H3 SING N N 6
18206#
18207loop_
18208_pdbx_chem_comp_descriptor.comp_id
18209_pdbx_chem_comp_descriptor.type
18210_pdbx_chem_comp_descriptor.program
18211_pdbx_chem_comp_descriptor.program_version
18212_pdbx_chem_comp_descriptor.descriptor
18213ACT SMILES ACDLabs 10.04 "[O-]C(=O)C"
18214ACT SMILES_CANONICAL CACTVS 3.341 "CC([O-])=O"
18215ACT SMILES CACTVS 3.341 "CC([O-])=O"
18216ACT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[O-]"
18217ACT SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)[O-]"
18218ACT InChI InChI 1.03 "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1"
18219ACT InChIKey InChI 1.03 QTBSBXVTEAMEQO-UHFFFAOYSA-M
18220#
18221loop_
18222_pdbx_chem_comp_identifier.comp_id
18223_pdbx_chem_comp_identifier.type
18224_pdbx_chem_comp_identifier.program
18225_pdbx_chem_comp_identifier.program_version
18226_pdbx_chem_comp_identifier.identifier
18227ACT "SYSTEMATIC NAME" ACDLabs 10.04 acetate
18228ACT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanoate
18229#
18230loop_
18231_pdbx_chem_comp_audit.comp_id
18232_pdbx_chem_comp_audit.action_type
18233_pdbx_chem_comp_audit.date
18234_pdbx_chem_comp_audit.processing_site
18235ACT "Create component" 1999-07-08 EBI
18236ACT "Modify descriptor" 2011-06-04 RCSB
18237#
18238
18239
18240data_HIS_LFZW_DHE2
18241#
18242_chem_comp.id HIS_LFZW_DHE2
18243_chem_comp.name "L-HISTIDINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NE2"
18244_chem_comp.type "L-PEPTIDE LINKING"
18245_chem_comp.pdbx_type ATOMP
18246_chem_comp.formula "C6 H9 N3 O2"
18247_chem_comp.mon_nstd_parent_comp_id HIS
18248_chem_comp.pdbx_synonyms ?
18249_chem_comp.pdbx_formal_charge 0
18250_chem_comp.pdbx_initial_date 2006-12-22
18251_chem_comp.pdbx_modified_date 2008-04-15
18252_chem_comp.pdbx_ambiguous_flag N
18253_chem_comp.pdbx_release_status REL
18254_chem_comp.pdbx_replaced_by ?
18255_chem_comp.pdbx_replaces ?
18256_chem_comp.formula_weight 155.155
18257_chem_comp.one_letter_code H
18258_chem_comp.three_letter_code HIS
18259_chem_comp.pdbx_model_coordinates_details ?
18260_chem_comp.pdbx_model_coordinates_missing_flag N
18261_chem_comp.pdbx_ideal_coordinates_details Corina
18262_chem_comp.pdbx_ideal_coordinates_missing_flag N
18263_chem_comp.pdbx_model_coordinates_db_code ?
18264_chem_comp.pdbx_processing_site ?
18265#
18266loop_
18267_chem_comp_atom.comp_id
18268_chem_comp_atom.atom_id
18269_chem_comp_atom.alt_atom_id
18270_chem_comp_atom.type_symbol
18271_chem_comp_atom.charge
18272_chem_comp_atom.pdbx_align
18273_chem_comp_atom.pdbx_aromatic_flag
18274_chem_comp_atom.pdbx_leaving_atom_flag
18275_chem_comp_atom.pdbx_stereo_config
18276_chem_comp_atom.model_Cartn_x
18277_chem_comp_atom.model_Cartn_y
18278_chem_comp_atom.model_Cartn_z
18279_chem_comp_atom.pdbx_model_Cartn_x_ideal
18280_chem_comp_atom.pdbx_model_Cartn_y_ideal
18281_chem_comp_atom.pdbx_model_Cartn_z_ideal
18282_chem_comp_atom.pdbx_ordinal
18283HIS_LFZW_DHE2 N N N 1 1 N N N 33.472 42.685 -4.610 -0.888 1.486 -0.632 1
18284HIS_LFZW_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 -1.078 0.048 -0.401 2
18285HIS_LFZW_DHE2 C C C 0 1 N N N 33.773 42.279 -7.040 -2.518 -0.218 -0.044 3
18286HIS_LFZW_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 -2.931 -1.363 0.010 4
18287HIS_LFZW_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 -0.175 -0.407 0.748 5
18288HIS_LFZW_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 1.268 -0.256 0.342 6
18289HIS_LFZW_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 2.083 0.812 0.608 7
18290HIS_LFZW_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 2.007 -1.147 -0.346 8
18291HIS_LFZW_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 3.289 0.538 0.068 9
18292HIS_LFZW_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 3.237 -0.636 -0.501 10
18293HIS_LFZW_DHE2 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 -3.269 0.713 0.192 11
18294HIS_LFZW_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 -0.821 -0.502 -1.306 12
18295HIS_LFZW_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 -0.371 0.204 1.628 13
18296HIS_LFZW_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 -0.380 -1.453 0.978 14
18297HIS_LFZW_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 1.838 1.615 1.094 15
18298HIS_LFZW_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 1.668 -2.106 -0.710 16
18299HIS_LFZW_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 4.156 1.182 0.103 17
18300HIS_LFZW_DHE2 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 0.076 1.664 -0.871 18
18301HIS_LFZW_DHE2 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 -1.484 1.787 -1.389 19
18302HIS_LFZW_DHE2 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 -1.127 1.996 0.206 20
18303#
18304loop_
18305_chem_comp_bond.comp_id
18306_chem_comp_bond.atom_id_1
18307_chem_comp_bond.atom_id_2
18308_chem_comp_bond.value_order
18309_chem_comp_bond.pdbx_aromatic_flag
18310_chem_comp_bond.pdbx_stereo_config
18311_chem_comp_bond.pdbx_ordinal
18312HIS_LFZW_DHE2 N CA SING N N 1
18313HIS_LFZW_DHE2 CA C SING N N 2
18314HIS_LFZW_DHE2 CA CB SING N N 3
18315HIS_LFZW_DHE2 CA HA SING N N 4
18316HIS_LFZW_DHE2 C O DOUB N N 5
18317HIS_LFZW_DHE2 C OXT SING N N 6
18318HIS_LFZW_DHE2 CB CG SING N N 7
18319HIS_LFZW_DHE2 CB HB2 SING N N 8
18320HIS_LFZW_DHE2 CB HB3 SING N N 9
18321HIS_LFZW_DHE2 CG ND1 SING Y N 10
18322HIS_LFZW_DHE2 CG CD2 DOUB Y N 11
18323HIS_LFZW_DHE2 ND1 CE1 DOUB Y N 12
18324HIS_LFZW_DHE2 ND1 HD1 SING N N 13
18325HIS_LFZW_DHE2 CD2 NE2 SING Y N 14
18326HIS_LFZW_DHE2 CD2 HD2 SING N N 15
18327HIS_LFZW_DHE2 CE1 NE2 SING Y N 16
18328HIS_LFZW_DHE2 CE1 HE1 SING N N 17
18329HIS_LFZW_DHE2 H1 N SING N N 18
18330HIS_LFZW_DHE2 H2 N SING N N 19
18331HIS_LFZW_DHE2 H3 N SING N N 20
18332#
18333loop_
18334_pdbx_chem_comp_descriptor.comp_id
18335_pdbx_chem_comp_descriptor.type
18336_pdbx_chem_comp_descriptor.program
18337_pdbx_chem_comp_descriptor.program_version
18338_pdbx_chem_comp_descriptor.descriptor
18339HIS_LFZW_DHE2 SMILES ACDLabs 10.04 O=C([O-])C(Cc1[nH+]c[n-]c1)[NH3+]
18340HIS_LFZW_DHE2 InChI InChI 1.01 InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/t5-/m0/s1
18341HIS_LFZW_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[n-]c[nH+]1)C([O-])=O
18342HIS_LFZW_DHE2 SMILES CACTVS 3.341 [NH3+][CH](Cc1c[n-]c[nH+]1)C([O-])=O
18343HIS_LFZW_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)C[C@@H](C(=O)[O-])[NH3+]
18344HIS_LFZW_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)CC(C(=O)[O-])[NH3+]
18345#
18346loop_
18347_pdbx_chem_comp_identifier.comp_id
18348_pdbx_chem_comp_identifier.type
18349_pdbx_chem_comp_identifier.program
18350_pdbx_chem_comp_identifier.program_version
18351_pdbx_chem_comp_identifier.identifier
18352HIS_LFZW_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-imidazol-3-ium-1-id-4-ylpropanoate
18353HIS_LFZW_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-imidazol-3-ium-1-id-4-yl-propanoate
18354#
18355
18356
18357data_ALY
18358#
18359_chem_comp.id ALY
18360_chem_comp.name "N(6)-ACETYLLYSINE"
18361_chem_comp.type "L-PEPTIDE LINKING"
18362_chem_comp.pdbx_type ATOMP
18363_chem_comp.formula "C8 H16 N2 O3"
18364_chem_comp.mon_nstd_parent_comp_id LYS
18365_chem_comp.pdbx_synonyms ?
18366_chem_comp.pdbx_formal_charge 0
18367_chem_comp.pdbx_initial_date 2000-08-18
18368_chem_comp.pdbx_modified_date 2011-06-04
18369_chem_comp.pdbx_ambiguous_flag N
18370_chem_comp.pdbx_release_status REL
18371_chem_comp.pdbx_replaced_by ?
18372_chem_comp.pdbx_replaces ?
18373_chem_comp.formula_weight 188.224
18374_chem_comp.one_letter_code K
18375_chem_comp.three_letter_code ALY
18376_chem_comp.pdbx_model_coordinates_details ?
18377_chem_comp.pdbx_model_coordinates_missing_flag N
18378_chem_comp.pdbx_ideal_coordinates_details ?
18379_chem_comp.pdbx_ideal_coordinates_missing_flag N
18380_chem_comp.pdbx_model_coordinates_db_code 1E6I
18381_chem_comp.pdbx_subcomponent_list ?
18382_chem_comp.pdbx_processing_site EBI
18383#
18384loop_
18385_chem_comp_atom.comp_id
18386_chem_comp_atom.atom_id
18387_chem_comp_atom.alt_atom_id
18388_chem_comp_atom.type_symbol
18389_chem_comp_atom.charge
18390_chem_comp_atom.pdbx_align
18391_chem_comp_atom.pdbx_aromatic_flag
18392_chem_comp_atom.pdbx_leaving_atom_flag
18393_chem_comp_atom.pdbx_stereo_config
18394_chem_comp_atom.model_Cartn_x
18395_chem_comp_atom.model_Cartn_y
18396_chem_comp_atom.model_Cartn_z
18397_chem_comp_atom.pdbx_model_Cartn_x_ideal
18398_chem_comp_atom.pdbx_model_Cartn_y_ideal
18399_chem_comp_atom.pdbx_model_Cartn_z_ideal
18400_chem_comp_atom.pdbx_component_atom_id
18401_chem_comp_atom.pdbx_component_comp_id
18402_chem_comp_atom.pdbx_ordinal
18403ALY OH OH O 0 1 N N N 9.990 20.290 -7.423 1.006 -0.557 4.738 OH ALY 1
18404ALY CH CH C 0 1 N N N 11.031 21.048 -7.196 -0.053 0.007 4.572 CH ALY 2
18405ALY CH3 CH3 C 0 1 N N N 11.087 21.981 -6.014 -0.861 0.460 5.761 CH3 ALY 3
18406ALY NZ NZ N 0 1 N N N 12.165 21.027 -8.042 -0.509 0.231 3.324 NZ ALY 4
18407ALY CE CE C 0 1 N N N 11.999 20.068 -9.164 0.275 -0.208 2.167 CE ALY 5
18408ALY CD CD C 0 1 N N N 11.485 20.768 -10.423 -0.461 0.164 0.879 CD ALY 6
18409ALY CG CG C 0 1 N N N 11.544 19.848 -11.637 0.358 -0.294 -0.327 CG ALY 7
18410ALY CB CB C 0 1 N N N 12.935 19.885 -12.249 -0.377 0.078 -1.615 CB ALY 8
18411ALY CA CA C 0 1 N N S 13.188 18.796 -13.285 0.442 -0.381 -2.823 CA ALY 9
18412ALY N N N 0 1 N N N 14.473 19.072 -13.889 1.755 0.276 -2.802 N ALY 10
18413ALY C C C 0 1 N N N 12.124 18.861 -14.337 -0.283 -0.013 -4.092 C ALY 11
18414ALY O O O 0 1 N N N 12.100 19.891 -15.140 -0.079 1.056 -4.616 O ALY 12
18415ALY OXT OXT O 0 1 N Y N 11.219 17.899 -14.413 -1.155 -0.873 -4.640 OXT ALY 13
18416ALY HH31 1HH3 H 0 0 N N N 11.974 22.627 -5.820 -0.336 0.194 6.679 HH31 ALY 14
18417ALY HH32 2HH3 H 0 0 N N N 10.187 22.638 -6.054 -0.994 1.541 5.719 HH32 ALY 15
18418ALY HH33 3HH3 H 0 0 N N N 10.894 21.380 -5.094 -1.835 -0.027 5.746 HH33 ALY 16
18419ALY HZ HNZ H 0 1 N N N 12.980 21.615 -7.868 -1.357 0.683 3.191 HZ ALY 17
18420ALY HE3 1HCE H 0 1 N N N 12.940 19.505 -9.364 1.250 0.278 2.183 HE3 ALY 18
18421ALY HE2 2HCE H 0 1 N N N 11.345 19.211 -8.876 0.409 -1.289 2.209 HE2 ALY 19
18422ALY HD3 1HCD H 0 1 N N N 10.459 21.178 -10.271 -1.435 -0.322 0.864 HD3 ALY 20
18423ALY HD2 2HCD H 0 1 N N N 12.028 21.724 -10.608 -0.594 1.245 0.837 HD2 ALY 21
18424ALY HG3 1HCG H 0 1 N N N 11.223 18.809 -11.390 1.333 0.192 -0.312 HG3 ALY 22
18425ALY HG2 2HCG H 0 1 N N N 10.752 20.089 -12.383 0.492 -1.375 -0.285 HG2 ALY 23
18426ALY HB3 1HCB H 0 1 N N N 13.145 20.891 -12.680 -1.352 -0.409 -1.631 HB3 ALY 24
18427ALY HB2 2HCB H 0 1 N N N 13.713 19.854 -11.451 -0.511 1.159 -1.657 HB2 ALY 25
18428ALY HCA HCA H 0 1 N N N 13.175 17.784 -12.815 0.575 -1.462 -2.781 HCA ALY 26
18429ALY H 1HN H 0 1 N N N 14.642 18.343 -14.582 1.583 1.269 -2.842 H ALY 27
18430ALY H2 2HN H 0 1 N Y N 15.225 19.156 -13.206 2.159 0.088 -1.896 H2 ALY 28
18431ALY HXT HXT H 0 1 N Y N 10.544 17.940 -15.080 -1.620 -0.637 -5.454 HXT ALY 29
18432#
18433loop_
18434_chem_comp_bond.comp_id
18435_chem_comp_bond.atom_id_1
18436_chem_comp_bond.atom_id_2
18437_chem_comp_bond.value_order
18438_chem_comp_bond.pdbx_aromatic_flag
18439_chem_comp_bond.pdbx_stereo_config
18440_chem_comp_bond.pdbx_ordinal
18441ALY OH CH DOUB N N 1
18442ALY CH CH3 SING N N 2
18443ALY CH NZ SING N N 3
18444ALY CH3 HH31 SING N N 4
18445ALY CH3 HH32 SING N N 5
18446ALY CH3 HH33 SING N N 6
18447ALY NZ CE SING N N 7
18448ALY NZ HZ SING N N 8
18449ALY CE CD SING N N 9
18450ALY CE HE3 SING N N 10
18451ALY CE HE2 SING N N 11
18452ALY CD CG SING N N 12
18453ALY CD HD3 SING N N 13
18454ALY CD HD2 SING N N 14
18455ALY CG CB SING N N 15
18456ALY CG HG3 SING N N 16
18457ALY CG HG2 SING N N 17
18458ALY CB CA SING N N 18
18459ALY CB HB3 SING N N 19
18460ALY CB HB2 SING N N 20
18461ALY CA N SING N N 21
18462ALY CA C SING N N 22
18463ALY CA HCA SING N N 23
18464ALY N H SING N N 24
18465ALY N H2 SING N N 25
18466ALY C O DOUB N N 26
18467ALY C OXT SING N N 27
18468ALY OXT HXT SING N N 28
18469#
18470loop_
18471_pdbx_chem_comp_descriptor.comp_id
18472_pdbx_chem_comp_descriptor.type
18473_pdbx_chem_comp_descriptor.program
18474_pdbx_chem_comp_descriptor.program_version
18475_pdbx_chem_comp_descriptor.descriptor
18476ALY SMILES ACDLabs 10.04 "O=C(NCCCCC(N)C(=O)O)C"
18477ALY SMILES_CANONICAL CACTVS 3.341 "CC(=O)NCCCC[C@H](N)C(O)=O"
18478ALY SMILES CACTVS 3.341 "CC(=O)NCCCC[CH](N)C(O)=O"
18479ALY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCC[C@@H](C(=O)O)N"
18480ALY SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCCC(C(=O)O)N"
18481ALY InChI InChI 1.03 "InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1"
18482ALY InChIKey InChI 1.03 DTERQYGMUDWYAZ-ZETCQYMHSA-N
18483#
18484loop_
18485_pdbx_chem_comp_identifier.comp_id
18486_pdbx_chem_comp_identifier.type
18487_pdbx_chem_comp_identifier.program
18488_pdbx_chem_comp_identifier.program_version
18489_pdbx_chem_comp_identifier.identifier
18490ALY "SYSTEMATIC NAME" ACDLabs 10.04 N~6~-acetyl-L-lysine
18491ALY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-6-acetamido-2-amino-hexanoic acid"
18492#
18493loop_
18494_pdbx_chem_comp_audit.comp_id
18495_pdbx_chem_comp_audit.action_type
18496_pdbx_chem_comp_audit.date
18497_pdbx_chem_comp_audit.processing_site
18498ALY "Create component" 2000-08-18 EBI
18499ALY "Modify descriptor" 2011-06-04 RCSB
18500#
18501
18502
18503data_ARG_LL_DHH22
18504#
18505_chem_comp.id ARG_LL_DHH22
18506_chem_comp.name "L-ARGININE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2"
18507_chem_comp.type "L-PEPTIDE LINKING"
18508_chem_comp.pdbx_type ATOMP
18509_chem_comp.formula "C6 H12 N4 O"
18510_chem_comp.mon_nstd_parent_comp_id ARG
18511_chem_comp.pdbx_synonyms ?
18512_chem_comp.pdbx_formal_charge -2
18513_chem_comp.pdbx_initial_date 2006-12-22
18514_chem_comp.pdbx_modified_date 2008-04-15
18515_chem_comp.pdbx_ambiguous_flag N
18516_chem_comp.pdbx_release_status REL
18517_chem_comp.pdbx_replaced_by ?
18518_chem_comp.pdbx_replaces ?
18519_chem_comp.formula_weight 156.186
18520_chem_comp.one_letter_code R
18521_chem_comp.three_letter_code ARG
18522_chem_comp.pdbx_model_coordinates_details ?
18523_chem_comp.pdbx_model_coordinates_missing_flag N
18524_chem_comp.pdbx_ideal_coordinates_details Corina
18525_chem_comp.pdbx_ideal_coordinates_missing_flag N
18526_chem_comp.pdbx_model_coordinates_db_code ?
18527_chem_comp.pdbx_processing_site ?
18528#
18529loop_
18530_chem_comp_atom.comp_id
18531_chem_comp_atom.atom_id
18532_chem_comp_atom.alt_atom_id
18533_chem_comp_atom.type_symbol
18534_chem_comp_atom.charge
18535_chem_comp_atom.pdbx_align
18536_chem_comp_atom.pdbx_aromatic_flag
18537_chem_comp_atom.pdbx_leaving_atom_flag
18538_chem_comp_atom.pdbx_stereo_config
18539_chem_comp_atom.model_Cartn_x
18540_chem_comp_atom.model_Cartn_y
18541_chem_comp_atom.model_Cartn_z
18542_chem_comp_atom.pdbx_model_Cartn_x_ideal
18543_chem_comp_atom.pdbx_model_Cartn_y_ideal
18544_chem_comp_atom.pdbx_model_Cartn_z_ideal
18545_chem_comp_atom.pdbx_ordinal
18546ARG_LL_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 2.786 1.302 -0.749 1
18547ARG_LL_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 2.650 0.213 0.228 2
18548ARG_LL_DHH22 C C C -1 1 N N N 71.542 14.389 91.604 3.820 -0.728 0.097 3
18549ARG_LL_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 4.944 -0.322 0.268 4
18550ARG_LL_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 1.350 -0.549 -0.036 5
18551ARG_LL_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 0.157 0.374 0.219 6
18552ARG_LL_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 -1.143 -0.388 -0.045 7
18553ARG_LL_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 -2.286 0.497 0.199 8
18554ARG_LL_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 -3.567 0.028 0.026 9
18555ARG_LL_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 -3.776 -1.270 -0.376 10
18556ARG_LL_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 -4.583 0.815 0.243 11
18557ARG_LL_DHH22 H H H 0 1 N N N 68.828 14.710 89.633 2.808 0.942 -1.691 12
18558ARG_LL_DHH22 HA HA H 0 1 N N N 69.733 15.515 91.750 2.630 0.629 1.235 13
18559ARG_LL_DHH22 HB2 1HB H 0 1 N N N 69.518 12.496 91.331 1.332 -0.889 -1.071 14
18560ARG_LL_DHH22 HB3 2HB H 0 1 N N N 69.432 13.376 92.934 1.292 -1.410 0.631 15
18561ARG_LL_DHH22 HG2 1HG H 0 1 N N N 67.392 14.422 92.348 0.175 0.715 1.254 16
18562ARG_LL_DHH22 HG3 2HG H 0 1 N N N 67.521 13.844 90.631 0.215 1.235 -0.447 17
18563ARG_LL_DHH22 HD2 1HD H 0 1 N N N 67.187 12.072 93.085 -1.162 -0.728 -1.080 18
18564ARG_LL_DHH22 HD3 2HD H 0 1 N N N 65.879 12.549 91.916 -1.201 -1.248 0.622 19
18565ARG_LL_DHH22 HE HE H 0 1 N N N 67.872 11.418 90.376 -2.138 1.412 0.483 20
18566ARG_LL_DHH22 HH11 1HH1 H 0 0 N N N 65.980 8.670 92.434 -3.019 -1.855 -0.538 21
18567ARG_LL_DHH22 HH12 2HH1 H 0 0 N N N 65.846 10.305 93.101 -4.679 -1.600 -0.498 22
18568ARG_LL_DHH22 HH21 1HH2 H 0 0 N N N 67.914 9.398 89.827 -4.436 1.731 0.526 23
18569#
18570loop_
18571_chem_comp_bond.comp_id
18572_chem_comp_bond.atom_id_1
18573_chem_comp_bond.atom_id_2
18574_chem_comp_bond.value_order
18575_chem_comp_bond.pdbx_aromatic_flag
18576_chem_comp_bond.pdbx_stereo_config
18577_chem_comp_bond.pdbx_ordinal
18578ARG_LL_DHH22 N CA SING N N 1
18579ARG_LL_DHH22 N H SING N N 2
18580ARG_LL_DHH22 CA C SING N N 3
18581ARG_LL_DHH22 CA CB SING N N 4
18582ARG_LL_DHH22 CA HA SING N N 5
18583ARG_LL_DHH22 C O DOUB N N 6
18584ARG_LL_DHH22 CB CG SING N N 7
18585ARG_LL_DHH22 CB HB2 SING N N 8
18586ARG_LL_DHH22 CB HB3 SING N N 9
18587ARG_LL_DHH22 CG CD SING N N 10
18588ARG_LL_DHH22 CG HG2 SING N N 11
18589ARG_LL_DHH22 CG HG3 SING N N 12
18590ARG_LL_DHH22 CD NE SING N N 13
18591ARG_LL_DHH22 CD HD2 SING N N 14
18592ARG_LL_DHH22 CD HD3 SING N N 15
18593ARG_LL_DHH22 NE CZ SING N N 16
18594ARG_LL_DHH22 NE HE SING N N 17
18595ARG_LL_DHH22 CZ NH1 SING N N 18
18596ARG_LL_DHH22 CZ NH2 DOUB N N 19
18597ARG_LL_DHH22 NH1 HH11 SING N N 20
18598ARG_LL_DHH22 NH1 HH12 SING N N 21
18599ARG_LL_DHH22 NH2 HH21 SING N N 22
18600#
18601loop_
18602_pdbx_chem_comp_descriptor.comp_id
18603_pdbx_chem_comp_descriptor.type
18604_pdbx_chem_comp_descriptor.program
18605_pdbx_chem_comp_descriptor.program_version
18606_pdbx_chem_comp_descriptor.descriptor
18607ARG_LL_DHH22 SMILES ACDLabs 10.04 O=[C-]C([NH-])CCCNC(=[N@H])N
18608ARG_LL_DHH22 InChI InChI 1.01 InChI=1/C6H12N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,7H,1-3H2,(H4,8,9,10)/q-2/t5-/m0/s1
18609ARG_LL_DHH22 SMILES_CANONICAL CACTVS 3.341 NC(=N)NCCC[C@H]([NH-])[C-]=O
18610ARG_LL_DHH22 SMILES CACTVS 3.341 NC(=N)NCCC[CH]([NH-])[C-]=O
18611ARG_LL_DHH22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H]([C-]=O)[NH-]
18612ARG_LL_DHH22 SMILES "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC([C-]=O)[NH-]
18613#
18614loop_
18615_pdbx_chem_comp_identifier.comp_id
18616_pdbx_chem_comp_identifier.type
18617_pdbx_chem_comp_identifier.program
18618_pdbx_chem_comp_identifier.program_version
18619_pdbx_chem_comp_identifier.identifier
18620ARG_LL_DHH22 "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(3-carbamimidamidopropyl)-2-oxoethan-2-idyl]azanide
18621ARG_LL_DHH22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]azanide
18622#
18623
18624
18625data_IN
18626#
18627_chem_comp.id IN
18628_chem_comp.name "INDIUM (III) ION"
18629_chem_comp.type NON-POLYMER
18630_chem_comp.pdbx_type HETAI
18631_chem_comp.formula In
18632_chem_comp.mon_nstd_parent_comp_id ?
18633_chem_comp.pdbx_synonyms ?
18634_chem_comp.pdbx_formal_charge 3
18635_chem_comp.pdbx_initial_date 1999-07-08
18636_chem_comp.pdbx_modified_date 2011-06-04
18637_chem_comp.pdbx_ambiguous_flag N
18638_chem_comp.pdbx_release_status REL
18639_chem_comp.pdbx_replaced_by ?
18640_chem_comp.pdbx_replaces ?
18641_chem_comp.formula_weight 114.818
18642_chem_comp.one_letter_code ?
18643_chem_comp.three_letter_code IN
18644_chem_comp.pdbx_model_coordinates_details ?
18645_chem_comp.pdbx_model_coordinates_missing_flag N
18646_chem_comp.pdbx_ideal_coordinates_details ?
18647_chem_comp.pdbx_ideal_coordinates_missing_flag N
18648_chem_comp.pdbx_model_coordinates_db_code ?
18649_chem_comp.pdbx_subcomponent_list ?
18650_chem_comp.pdbx_processing_site RCSB
18651#
18652_chem_comp_atom.comp_id IN
18653_chem_comp_atom.atom_id IN
18654_chem_comp_atom.alt_atom_id IN
18655_chem_comp_atom.type_symbol IN
18656_chem_comp_atom.charge 3
18657_chem_comp_atom.pdbx_align 0
18658_chem_comp_atom.pdbx_aromatic_flag N
18659_chem_comp_atom.pdbx_leaving_atom_flag N
18660_chem_comp_atom.pdbx_stereo_config N
18661_chem_comp_atom.model_Cartn_x 0.000
18662_chem_comp_atom.model_Cartn_y 0.000
18663_chem_comp_atom.model_Cartn_z 0.000
18664_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
18665_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
18666_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
18667_chem_comp_atom.pdbx_component_atom_id IN
18668_chem_comp_atom.pdbx_component_comp_id IN
18669_chem_comp_atom.pdbx_ordinal 1
18670#
18671loop_
18672_pdbx_chem_comp_descriptor.comp_id
18673_pdbx_chem_comp_descriptor.type
18674_pdbx_chem_comp_descriptor.program
18675_pdbx_chem_comp_descriptor.program_version
18676_pdbx_chem_comp_descriptor.descriptor
18677IN SMILES ACDLabs 10.04 "[In+3]"
18678IN SMILES_CANONICAL CACTVS 3.341 "[In+3]"
18679IN SMILES CACTVS 3.341 "[In+3]"
18680IN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[In+3]"
18681IN SMILES "OpenEye OEToolkits" 1.5.0 "[In+3]"
18682IN InChI InChI 1.03 InChI=1S/In/q+3
18683IN InChIKey InChI 1.03 RJMMFJHMVBOLGY-UHFFFAOYSA-N
18684#
18685loop_
18686_pdbx_chem_comp_identifier.comp_id
18687_pdbx_chem_comp_identifier.type
18688_pdbx_chem_comp_identifier.program
18689_pdbx_chem_comp_identifier.program_version
18690_pdbx_chem_comp_identifier.identifier
18691IN "SYSTEMATIC NAME" ACDLabs 10.04 indium
18692IN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "indium(+3) cation"
18693#
18694loop_
18695_pdbx_chem_comp_audit.comp_id
18696_pdbx_chem_comp_audit.action_type
18697_pdbx_chem_comp_audit.date
18698_pdbx_chem_comp_audit.processing_site
18699IN "Create component" 1999-07-08 RCSB
18700IN "Modify descriptor" 2011-06-04 RCSB
18701#
18702
18703
18704data_5CR
18705#
18706_chem_comp.id 5CR
18707_chem_comp.name N-acetyl-L-phenylalanine
18708_chem_comp.type "L-PEPTIDE LINKING"
18709_chem_comp.pdbx_type ATOMP
18710_chem_comp.formula "C11 H13 N O3"
18711_chem_comp.mon_nstd_parent_comp_id PHE
18712_chem_comp.pdbx_synonyms ?
18713_chem_comp.pdbx_formal_charge 0
18714_chem_comp.pdbx_initial_date 2015-10-12
18715_chem_comp.pdbx_modified_date 2016-11-11
18716_chem_comp.pdbx_ambiguous_flag N
18717_chem_comp.pdbx_release_status REL
18718_chem_comp.pdbx_replaced_by ?
18719_chem_comp.pdbx_replaces ?
18720_chem_comp.formula_weight 207.226
18721_chem_comp.one_letter_code F
18722_chem_comp.three_letter_code 5CR
18723_chem_comp.pdbx_model_coordinates_details ?
18724_chem_comp.pdbx_model_coordinates_missing_flag N
18725_chem_comp.pdbx_ideal_coordinates_details Corina
18726_chem_comp.pdbx_ideal_coordinates_missing_flag N
18727_chem_comp.pdbx_model_coordinates_db_code 5FJT
18728_chem_comp.pdbx_subcomponent_list ?
18729_chem_comp.pdbx_processing_site EBI
18730#
18731loop_
18732_chem_comp_atom.comp_id
18733_chem_comp_atom.atom_id
18734_chem_comp_atom.alt_atom_id
18735_chem_comp_atom.type_symbol
18736_chem_comp_atom.charge
18737_chem_comp_atom.pdbx_align
18738_chem_comp_atom.pdbx_aromatic_flag
18739_chem_comp_atom.pdbx_leaving_atom_flag
18740_chem_comp_atom.pdbx_stereo_config
18741_chem_comp_atom.model_Cartn_x
18742_chem_comp_atom.model_Cartn_y
18743_chem_comp_atom.model_Cartn_z
18744_chem_comp_atom.pdbx_model_Cartn_x_ideal
18745_chem_comp_atom.pdbx_model_Cartn_y_ideal
18746_chem_comp_atom.pdbx_model_Cartn_z_ideal
18747_chem_comp_atom.pdbx_component_atom_id
18748_chem_comp_atom.pdbx_component_comp_id
18749_chem_comp_atom.pdbx_ordinal
187505CR CAA CAA C 0 1 N N N 46.617 12.237 13.336 -1.531 3.205 0.211 CAA 5CR 1
187515CR CAL CAL C 0 1 N N N 45.771 12.416 14.567 -1.470 1.801 -0.333 CAL 5CR 2
187525CR OAB OAB O 0 1 N N N 46.056 11.782 15.594 -1.858 1.568 -1.458 OAB 5CR 3
187535CR N N N 0 1 N N N 44.737 13.322 14.365 -0.982 0.803 0.432 N 5CR 4
187545CR CA CA C 0 1 N N S 43.685 13.741 15.334 -0.923 -0.562 -0.097 CA 5CR 5
187555CR C C C 0 1 N N N 44.315 14.333 16.637 -2.250 -1.242 0.117 C 5CR 6
187565CR O O O 0 1 N N N 45.499 14.745 16.564 -3.154 -0.647 0.655 OXT 5CR 7
187575CR OXT OXT O 0 1 N Y N 43.561 14.420 17.663 -2.429 -2.508 -0.291 O 5CR 8
187585CR CB CB C 0 1 N N N 42.622 12.642 15.639 0.173 -1.343 0.632 CB 5CR 9
187595CR CG CG C 0 1 Y N N 41.666 12.697 14.597 1.516 -0.735 0.319 CG 5CR 10
187605CR CD1 CD1 C 0 1 Y N N 41.550 11.711 13.627 2.023 0.271 1.120 CD1 5CR 11
187615CR CE1 CE1 C 0 1 Y N N 40.602 11.824 12.603 3.255 0.829 0.833 CE1 5CR 12
187625CR CZ CZ C 0 1 Y N N 39.743 12.903 12.508 3.980 0.380 -0.255 CZ 5CR 13
187635CR CE2 CE2 C 0 1 Y N N 39.829 13.880 13.494 3.474 -0.627 -1.055 CE2 5CR 14
187645CR CD2 CD2 C 0 1 Y N N 40.779 13.777 14.524 2.244 -1.188 -0.766 CD2 5CR 15
187655CR HAA1 HAA1 H 0 0 N N N 47.422 11.517 13.545 -1.951 3.869 -0.545 HAA1 5CR 16
187665CR HAA2 HAA2 H 0 0 N N N 45.992 11.859 12.514 -2.161 3.223 1.100 HAA2 5CR 17
187675CR HAA3 HAA3 H 0 0 N N N 47.055 13.204 13.049 -0.526 3.539 0.470 HAA3 5CR 18
187685CR H H H 0 1 N N N 44.693 13.744 13.460 -0.671 0.989 1.331 H 5CR 19
187695CR HA HA H 0 1 N N N 43.135 14.569 14.863 -0.698 -0.529 -1.163 HA 5CR 20
187705CR HB1C HB1C H 0 0 N N N 43.098 11.651 15.664 -0.004 -1.300 1.707 HB1C 5CR 21
187715CR HB2C HB2C H 0 0 N N N 42.139 12.841 16.607 0.159 -2.382 0.303 HB2C 5CR 22
187725CR HXT HXT H 0 1 N Y N 44.033 14.846 18.368 -3.298 -2.902 -0.133 HB 5CR 23
187735CR HD1 HD1 H 0 1 N N N 42.198 10.848 13.663 1.456 0.622 1.970 HD1 5CR 24
187745CR HD2 HD2 H 0 1 N N N 40.826 14.550 15.277 1.850 -1.977 -1.389 HD2 5CR 25
187755CR HE1 HE1 H 0 1 N N N 40.540 11.041 11.862 3.650 1.616 1.458 HE1 5CR 26
187765CR HZ HZ H 0 1 N N N 39.032 12.984 11.699 4.942 0.816 -0.480 HZ 5CR 27
187775CR HE2 HE2 H 0 1 N N N 39.159 14.726 13.468 4.040 -0.978 -1.905 HE2 5CR 28
18778#
18779loop_
18780_chem_comp_bond.comp_id
18781_chem_comp_bond.atom_id_1
18782_chem_comp_bond.atom_id_2
18783_chem_comp_bond.value_order
18784_chem_comp_bond.pdbx_aromatic_flag
18785_chem_comp_bond.pdbx_stereo_config
18786_chem_comp_bond.pdbx_ordinal
187875CR CAA CAL SING N N 1
187885CR CAL OAB DOUB N N 2
187895CR CAL N SING N N 3
187905CR N CA SING N N 4
187915CR CA C SING N N 5
187925CR CA CB SING N N 6
187935CR C OXT SING N N 7
187945CR C O DOUB N N 8
187955CR CB CG SING N N 9
187965CR CG CD1 SING Y N 10
187975CR CG CD2 DOUB Y N 11
187985CR CD1 CE1 DOUB Y N 12
187995CR CE1 CZ SING Y N 13
188005CR CZ CE2 DOUB Y N 14
188015CR CE2 CD2 SING Y N 15
188025CR CAA HAA1 SING N N 16
188035CR CAA HAA2 SING N N 17
188045CR CAA HAA3 SING N N 18
188055CR N H SING N N 19
188065CR CA HA SING N N 20
188075CR CB HB1C SING N N 21
188085CR CB HB2C SING N N 22
188095CR OXT HXT SING N N 23
188105CR CD1 HD1 SING N N 24
188115CR CD2 HD2 SING N N 25
188125CR CE1 HE1 SING N N 26
188135CR CZ HZ SING N N 27
188145CR CE2 HE2 SING N N 28
18815#
18816loop_
18817_pdbx_chem_comp_descriptor.comp_id
18818_pdbx_chem_comp_descriptor.type
18819_pdbx_chem_comp_descriptor.program
18820_pdbx_chem_comp_descriptor.program_version
18821_pdbx_chem_comp_descriptor.descriptor
188225CR InChI InChI 1.03 "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1"
188235CR InChIKey InChI 1.03 CBQJSKKFNMDLON-JTQLQIEISA-N
188245CR SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccccc1)C(O)=O"
188255CR SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccccc1)C(O)=O"
188265CR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)O"
188275CR SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(Cc1ccccc1)C(=O)O"
18828#
18829loop_
18830_pdbx_chem_comp_identifier.comp_id
18831_pdbx_chem_comp_identifier.type
18832_pdbx_chem_comp_identifier.program
18833_pdbx_chem_comp_identifier.program_version
18834_pdbx_chem_comp_identifier.identifier
188355CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetamido-3-phenyl-propanoic acid"
18836#
18837loop_
18838_pdbx_chem_comp_audit.comp_id
18839_pdbx_chem_comp_audit.action_type
18840_pdbx_chem_comp_audit.date
18841_pdbx_chem_comp_audit.processing_site
188425CR "Create component" 2015-10-12 EBI
188435CR "Initial release" 2016-11-16 RCSB
18844#
18845
18846
18847data_NI
18848#
18849_chem_comp.id NI
18850_chem_comp.name "NICKEL (II) ION"
18851_chem_comp.type NON-POLYMER
18852_chem_comp.pdbx_type HETAI
18853_chem_comp.formula Ni
18854_chem_comp.mon_nstd_parent_comp_id ?
18855_chem_comp.pdbx_synonyms ?
18856_chem_comp.pdbx_formal_charge 2
18857_chem_comp.pdbx_initial_date 1999-07-08
18858_chem_comp.pdbx_modified_date 2011-06-04
18859_chem_comp.pdbx_ambiguous_flag N
18860_chem_comp.pdbx_release_status REL
18861_chem_comp.pdbx_replaced_by ?
18862_chem_comp.pdbx_replaces ?
18863_chem_comp.formula_weight 58.693
18864_chem_comp.one_letter_code ?
18865_chem_comp.three_letter_code NI
18866_chem_comp.pdbx_model_coordinates_details ?
18867_chem_comp.pdbx_model_coordinates_missing_flag N
18868_chem_comp.pdbx_ideal_coordinates_details ?
18869_chem_comp.pdbx_ideal_coordinates_missing_flag N
18870_chem_comp.pdbx_model_coordinates_db_code ?
18871_chem_comp.pdbx_subcomponent_list ?
18872_chem_comp.pdbx_processing_site RCSB
18873#
18874_chem_comp_atom.comp_id NI
18875_chem_comp_atom.atom_id NI
18876_chem_comp_atom.alt_atom_id NI
18877_chem_comp_atom.type_symbol NI
18878_chem_comp_atom.charge 2
18879_chem_comp_atom.pdbx_align 0
18880_chem_comp_atom.pdbx_aromatic_flag N
18881_chem_comp_atom.pdbx_leaving_atom_flag N
18882_chem_comp_atom.pdbx_stereo_config N
18883_chem_comp_atom.model_Cartn_x 0.000
18884_chem_comp_atom.model_Cartn_y 0.000
18885_chem_comp_atom.model_Cartn_z 0.000
18886_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
18887_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
18888_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
18889_chem_comp_atom.pdbx_component_atom_id NI
18890_chem_comp_atom.pdbx_component_comp_id NI
18891_chem_comp_atom.pdbx_ordinal 1
18892#
18893loop_
18894_pdbx_chem_comp_descriptor.comp_id
18895_pdbx_chem_comp_descriptor.type
18896_pdbx_chem_comp_descriptor.program
18897_pdbx_chem_comp_descriptor.program_version
18898_pdbx_chem_comp_descriptor.descriptor
18899NI SMILES ACDLabs 10.04 "[Ni+2]"
18900NI SMILES_CANONICAL CACTVS 3.341 "[Ni++]"
18901NI SMILES CACTVS 3.341 "[Ni++]"
18902NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Ni+2]"
18903NI SMILES "OpenEye OEToolkits" 1.5.0 "[Ni+2]"
18904NI InChI InChI 1.03 InChI=1S/Ni/q+2
18905NI InChIKey InChI 1.03 VEQPNABPJHWNSG-UHFFFAOYSA-N
18906#
18907loop_
18908_pdbx_chem_comp_identifier.comp_id
18909_pdbx_chem_comp_identifier.type
18910_pdbx_chem_comp_identifier.program
18911_pdbx_chem_comp_identifier.program_version
18912_pdbx_chem_comp_identifier.identifier
18913NI "SYSTEMATIC NAME" ACDLabs 10.04 "nickel(2+)"
18914NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "nickel(+2) cation"
18915#
18916loop_
18917_pdbx_chem_comp_audit.comp_id
18918_pdbx_chem_comp_audit.action_type
18919_pdbx_chem_comp_audit.date
18920_pdbx_chem_comp_audit.processing_site
18921NI "Create component" 1999-07-08 RCSB
18922NI "Modify descriptor" 2011-06-04 RCSB
18923#
18924
18925
18926data_TL
18927#
18928_chem_comp.id TL
18929_chem_comp.name "THALLIUM (I) ION"
18930_chem_comp.type NON-POLYMER
18931_chem_comp.pdbx_type HETAIN
18932_chem_comp.formula Tl
18933_chem_comp.mon_nstd_parent_comp_id ?
18934_chem_comp.pdbx_synonyms ?
18935_chem_comp.pdbx_formal_charge 1
18936_chem_comp.pdbx_initial_date 1999-07-08
18937_chem_comp.pdbx_modified_date 2011-06-04
18938_chem_comp.pdbx_ambiguous_flag N
18939_chem_comp.pdbx_release_status REL
18940_chem_comp.pdbx_replaced_by ?
18941_chem_comp.pdbx_replaces ?
18942_chem_comp.formula_weight 204.383
18943_chem_comp.one_letter_code ?
18944_chem_comp.three_letter_code TL
18945_chem_comp.pdbx_model_coordinates_details ?
18946_chem_comp.pdbx_model_coordinates_missing_flag N
18947_chem_comp.pdbx_ideal_coordinates_details ?
18948_chem_comp.pdbx_ideal_coordinates_missing_flag N
18949_chem_comp.pdbx_model_coordinates_db_code ?
18950_chem_comp.pdbx_subcomponent_list ?
18951_chem_comp.pdbx_processing_site RCSB
18952#
18953_chem_comp_atom.comp_id TL
18954_chem_comp_atom.atom_id TL
18955_chem_comp_atom.alt_atom_id TL
18956_chem_comp_atom.type_symbol TL
18957_chem_comp_atom.charge 1
18958_chem_comp_atom.pdbx_align 0
18959_chem_comp_atom.pdbx_aromatic_flag N
18960_chem_comp_atom.pdbx_leaving_atom_flag N
18961_chem_comp_atom.pdbx_stereo_config N
18962_chem_comp_atom.model_Cartn_x 0.000
18963_chem_comp_atom.model_Cartn_y 0.000
18964_chem_comp_atom.model_Cartn_z 0.000
18965_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
18966_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
18967_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
18968_chem_comp_atom.pdbx_component_atom_id TL
18969_chem_comp_atom.pdbx_component_comp_id TL
18970_chem_comp_atom.pdbx_ordinal 1
18971#
18972loop_
18973_pdbx_chem_comp_descriptor.comp_id
18974_pdbx_chem_comp_descriptor.type
18975_pdbx_chem_comp_descriptor.program
18976_pdbx_chem_comp_descriptor.program_version
18977_pdbx_chem_comp_descriptor.descriptor
18978TL SMILES ACDLabs 10.04 "[Tl+]"
18979TL SMILES_CANONICAL CACTVS 3.341 "[Tl+]"
18980TL SMILES CACTVS 3.341 "[Tl+]"
18981TL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Tl+]"
18982TL SMILES "OpenEye OEToolkits" 1.5.0 "[Tl+]"
18983TL InChI InChI 1.03 InChI=1S/Tl/q+1
18984TL InChIKey InChI 1.03 ZLUSCZLCHQSJRU-UHFFFAOYSA-N
18985#
18986loop_
18987_pdbx_chem_comp_identifier.comp_id
18988_pdbx_chem_comp_identifier.type
18989_pdbx_chem_comp_identifier.program
18990_pdbx_chem_comp_identifier.program_version
18991_pdbx_chem_comp_identifier.identifier
18992TL "SYSTEMATIC NAME" ACDLabs 10.04 "thallium(1+)"
18993TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "thallium(+1) cation"
18994#
18995loop_
18996_pdbx_chem_comp_audit.comp_id
18997_pdbx_chem_comp_audit.action_type
18998_pdbx_chem_comp_audit.date
18999_pdbx_chem_comp_audit.processing_site
19000TL "Create component" 1999-07-08 RCSB
19001TL "Modify descriptor" 2011-06-04 RCSB
19002#
19003
19004
19005data_AHR
19006#
19007_chem_comp.id AHR
19008_chem_comp.name ALPHA-L-ARABINOFURANOSE
19009_chem_comp.type "L-saccharide, alpha linking"
19010_chem_comp.pdbx_type ATOMS
19011_chem_comp.formula "C5 H10 O5"
19012_chem_comp.mon_nstd_parent_comp_id ?
19013_chem_comp.pdbx_synonyms ?
19014_chem_comp.pdbx_formal_charge 0
19015_chem_comp.pdbx_initial_date 2002-04-23
19016_chem_comp.pdbx_modified_date 2019-12-09
19017_chem_comp.pdbx_ambiguous_flag N
19018_chem_comp.pdbx_release_status REL
19019_chem_comp.pdbx_replaced_by ?
19020_chem_comp.pdbx_replaces ?
19021_chem_comp.formula_weight 150.130
19022_chem_comp.one_letter_code ?
19023_chem_comp.three_letter_code AHR
19024_chem_comp.pdbx_model_coordinates_details ?
19025_chem_comp.pdbx_model_coordinates_missing_flag N
19026_chem_comp.pdbx_ideal_coordinates_details ?
19027_chem_comp.pdbx_ideal_coordinates_missing_flag N
19028_chem_comp.pdbx_model_coordinates_db_code 1GYE
19029_chem_comp.pdbx_subcomponent_list ?
19030_chem_comp.pdbx_processing_site EBI
19031#
19032loop_
19033_chem_comp_atom.comp_id
19034_chem_comp_atom.atom_id
19035_chem_comp_atom.alt_atom_id
19036_chem_comp_atom.type_symbol
19037_chem_comp_atom.charge
19038_chem_comp_atom.pdbx_align
19039_chem_comp_atom.pdbx_aromatic_flag
19040_chem_comp_atom.pdbx_leaving_atom_flag
19041_chem_comp_atom.pdbx_stereo_config
19042_chem_comp_atom.model_Cartn_x
19043_chem_comp_atom.model_Cartn_y
19044_chem_comp_atom.model_Cartn_z
19045_chem_comp_atom.pdbx_model_Cartn_x_ideal
19046_chem_comp_atom.pdbx_model_Cartn_y_ideal
19047_chem_comp_atom.pdbx_model_Cartn_z_ideal
19048_chem_comp_atom.pdbx_component_atom_id
19049_chem_comp_atom.pdbx_component_comp_id
19050_chem_comp_atom.pdbx_ordinal
19051AHR "O5'" O5* O 0 1 N N N 56.628 22.715 55.000 -0.630 -0.037 3.219 "O5'" AHR 1
19052AHR "C5'" C5* C 0 1 N N N 56.143 23.859 54.257 0.369 -0.404 2.267 "C5'" AHR 2
19053AHR "C4'" C4* C 0 1 N N S 55.444 23.360 52.997 0.080 0.286 0.933 "C4'" AHR 3
19054AHR "O4'" O4* O 0 1 N N N 56.217 22.389 52.264 -1.178 -0.158 0.403 "O4'" AHR 4
19055AHR "C3'" C3* C 0 1 N N R 55.153 24.454 52.018 1.135 -0.126 -0.125 "C3'" AHR 5
19056AHR "O3'" O3* O 0 1 N N N 53.821 24.818 52.309 2.288 0.715 -0.064 "O3'" AHR 6
19057AHR "C2'" C2* C 0 1 N N R 55.144 23.678 50.725 0.339 0.108 -1.439 "C2'" AHR 7
19058AHR "O2'" O2* O 0 1 N N N 55.358 24.522 49.616 0.804 -0.751 -2.481 "O2'" AHR 8
19059AHR "C1'" C1* C 0 1 N N R 56.223 22.646 50.872 -1.100 -0.261 -1.022 "C1'" AHR 9
19060AHR "O1'" O1* O 0 1 N Y N 55.851 21.463 50.167 -2.028 0.642 -1.625 "O1'" AHR 10
19061AHR "H5'" H5* H 0 1 N Y N 57.063 23.026 55.785 -0.411 -0.493 4.044 "H5'" AHR 11
19062AHR "H5'1" 1H5* H 0 0 N N N 55.492 24.523 54.872 1.349 -0.095 2.631 "H5'1" AHR 12
19063AHR "H5'2" 2H5* H 0 0 N N N 56.949 24.597 54.035 0.358 -1.485 2.126 "H5'2" AHR 13
19064AHR "H4'" H4* H 0 1 N N N 54.478 22.888 53.294 0.076 1.368 1.061 "H4'" AHR 14
19065AHR "H3'" H3* H 0 1 N N N 55.878 25.300 52.043 1.411 -1.174 -0.014 "H3'" AHR 15
19066AHR HC HC H 0 1 N Y N 53.636 25.512 51.688 2.848 0.476 -0.815 HC AHR 16
19067AHR "H2'" H2* H 0 1 N N N 54.160 23.166 50.612 0.398 1.153 -1.745 "H2'" AHR 17
19068AHR HB HB H 0 1 N Y N 55.352 24.033 48.801 0.215 -0.619 -3.236 HB AHR 18
19069AHR "H1'" H1* H 0 1 N N N 57.211 23.034 50.530 -1.324 -1.282 -1.332 "H1'" AHR 19
19070AHR HA HA H 0 1 N Y N 55.855 21.635 49.233 -2.910 0.374 -1.331 HA AHR 20
19071#
19072loop_
19073_chem_comp_bond.comp_id
19074_chem_comp_bond.atom_id_1
19075_chem_comp_bond.atom_id_2
19076_chem_comp_bond.value_order
19077_chem_comp_bond.pdbx_aromatic_flag
19078_chem_comp_bond.pdbx_stereo_config
19079_chem_comp_bond.pdbx_ordinal
19080AHR "O5'" "C5'" SING N N 1
19081AHR "O5'" "H5'" SING N N 2
19082AHR "C5'" "C4'" SING N N 3
19083AHR "C5'" "H5'1" SING N N 4
19084AHR "C5'" "H5'2" SING N N 5
19085AHR "C4'" "O4'" SING N N 6
19086AHR "C4'" "C3'" SING N N 7
19087AHR "C4'" "H4'" SING N N 8
19088AHR "O4'" "C1'" SING N N 9
19089AHR "C3'" "O3'" SING N N 10
19090AHR "C3'" "C2'" SING N N 11
19091AHR "C3'" "H3'" SING N N 12
19092AHR "O3'" HC SING N N 13
19093AHR "C2'" "O2'" SING N N 14
19094AHR "C2'" "C1'" SING N N 15
19095AHR "C2'" "H2'" SING N N 16
19096AHR "O2'" HB SING N N 17
19097AHR "C1'" "O1'" SING N N 18
19098AHR "C1'" "H1'" SING N N 19
19099AHR "O1'" HA SING N N 20
19100#
19101loop_
19102_pdbx_chem_comp_descriptor.comp_id
19103_pdbx_chem_comp_descriptor.type
19104_pdbx_chem_comp_descriptor.program
19105_pdbx_chem_comp_descriptor.program_version
19106_pdbx_chem_comp_descriptor.descriptor
19107AHR SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
19108AHR SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O"
19109AHR SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
19110AHR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O"
19111AHR SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
19112AHR InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1"
19113AHR InChIKey InChI 1.03 HMFHBZSHGGEWLO-QMKXCQHVSA-N
19114#
19115loop_
19116_pdbx_chem_comp_identifier.comp_id
19117_pdbx_chem_comp_identifier.type
19118_pdbx_chem_comp_identifier.program
19119_pdbx_chem_comp_identifier.program_version
19120_pdbx_chem_comp_identifier.identifier
19121AHR "SYSTEMATIC NAME" ACDLabs 10.04 alpha-L-arabinofuranose
19122AHR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol"
19123AHR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LArafa
19124AHR "COMMON NAME" GMML 1.0 a-L-arabinofuranose
19125AHR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Araf
19126AHR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
19127#
19128loop_
19129_pdbx_chem_comp_feature.comp_id
19130_pdbx_chem_comp_feature.source
19131_pdbx_chem_comp_feature.type
19132_pdbx_chem_comp_feature.value
19133AHR PDB "CARBOHYDRATE ISOMER" L
19134AHR PDB "CARBOHYDRATE RING" furanose
19135AHR PDB "CARBOHYDRATE ANOMER" alpha
19136#
19137loop_
19138_pdbx_chem_comp_audit.comp_id
19139_pdbx_chem_comp_audit.action_type
19140_pdbx_chem_comp_audit.date
19141_pdbx_chem_comp_audit.processing_site
19142AHR "Create component" 2002-04-23 EBI
19143AHR "Modify descriptor" 2011-06-04 RCSB
19144AHR "Other modification" 2019-08-12 RCSB
19145AHR "Other modification" 2019-12-19 RCSB
19146#
19147
19148
19149data_ALA_LL
19150#
19151_chem_comp.id ALA_LL
19152_chem_comp.name "L-ALALINE - LINKING EMBEDDED FRAGMENT"
19153_chem_comp.type "L-PEPTIDE LINKING"
19154_chem_comp.pdbx_type ATOMP
19155_chem_comp.formula "C3 H5 N O"
19156_chem_comp.mon_nstd_parent_comp_id ALA
19157_chem_comp.pdbx_synonyms ?
19158_chem_comp.pdbx_formal_charge -2
19159_chem_comp.pdbx_initial_date 2006-12-20
19160_chem_comp.pdbx_modified_date 2008-04-15
19161_chem_comp.pdbx_ambiguous_flag N
19162_chem_comp.pdbx_release_status REL
19163_chem_comp.pdbx_replaced_by ?
19164_chem_comp.pdbx_replaces ?
19165_chem_comp.formula_weight 71.078
19166_chem_comp.one_letter_code A
19167_chem_comp.three_letter_code ALA
19168_chem_comp.pdbx_model_coordinates_details ?
19169_chem_comp.pdbx_model_coordinates_missing_flag N
19170_chem_comp.pdbx_ideal_coordinates_details Corina
19171_chem_comp.pdbx_ideal_coordinates_missing_flag N
19172_chem_comp.pdbx_model_coordinates_db_code ?
19173_chem_comp.pdbx_processing_site ?
19174#
19175loop_
19176_chem_comp_atom.comp_id
19177_chem_comp_atom.atom_id
19178_chem_comp_atom.alt_atom_id
19179_chem_comp_atom.type_symbol
19180_chem_comp_atom.charge
19181_chem_comp_atom.pdbx_align
19182_chem_comp_atom.pdbx_aromatic_flag
19183_chem_comp_atom.pdbx_leaving_atom_flag
19184_chem_comp_atom.pdbx_stereo_config
19185_chem_comp_atom.model_Cartn_x
19186_chem_comp_atom.model_Cartn_y
19187_chem_comp_atom.model_Cartn_z
19188_chem_comp_atom.pdbx_model_Cartn_x_ideal
19189_chem_comp_atom.pdbx_model_Cartn_y_ideal
19190_chem_comp_atom.pdbx_model_Cartn_z_ideal
19191_chem_comp_atom.pdbx_ordinal
19192ALA_LL N N N -1 1 N N N 2.281 26.213 12.804 -0.573 1.402 -0.061 1
19193ALA_LL CA CA C 0 1 N N S 1.169 26.942 13.411 -0.437 0.005 0.374 2
19194ALA_LL C C C -1 1 N N N 1.539 28.344 13.874 0.814 -0.587 -0.222 3
19195ALA_LL O O O 0 1 N N N 2.709 28.647 14.114 1.890 -0.098 0.026 4
19196ALA_LL CB CB C 0 1 N N N 0.601 26.143 14.574 -1.654 -0.795 -0.096 5
19197ALA_LL H H H 0 1 N N N 2.083 26.047 11.838 -0.632 1.464 -1.066 6
19198ALA_LL HA HA H 0 1 N N N 0.410 27.066 12.624 -0.375 -0.032 1.461 7
19199ALA_LL HB1 1HB H 0 1 N N N 0.464 25.095 14.268 -1.716 -0.757 -1.183 8
19200ALA_LL HB2 2HB H 0 1 N N N 1.297 26.188 15.424 -1.553 -1.831 0.227 9
19201ALA_LL HB3 3HB H 0 1 N N N -0.369 26.568 14.871 -2.559 -0.367 0.335 10
19202#
19203loop_
19204_chem_comp_bond.comp_id
19205_chem_comp_bond.atom_id_1
19206_chem_comp_bond.atom_id_2
19207_chem_comp_bond.value_order
19208_chem_comp_bond.pdbx_aromatic_flag
19209_chem_comp_bond.pdbx_stereo_config
19210_chem_comp_bond.pdbx_ordinal
19211ALA_LL N CA SING N N 1
19212ALA_LL N H SING N N 2
19213ALA_LL CA C SING N N 3
19214ALA_LL CA CB SING N N 4
19215ALA_LL CA HA SING N N 5
19216ALA_LL C O DOUB N N 6
19217ALA_LL CB HB1 SING N N 7
19218ALA_LL CB HB2 SING N N 8
19219ALA_LL CB HB3 SING N N 9
19220#
19221loop_
19222_pdbx_chem_comp_descriptor.comp_id
19223_pdbx_chem_comp_descriptor.type
19224_pdbx_chem_comp_descriptor.program
19225_pdbx_chem_comp_descriptor.program_version
19226_pdbx_chem_comp_descriptor.descriptor
19227ALA_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])C
19228ALA_LL InChI InChI 1.01 InChI=1/C3H5NO/c1-3(4)2-5/h3-4H,1H3/q-2/t3-/m0/s1
19229ALA_LL SMILES_CANONICAL CACTVS 3.341 C[C@H]([NH-])[C-]=O
19230ALA_LL SMILES CACTVS 3.341 C[CH]([NH-])[C-]=O
19231ALA_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C-]=O)[NH-]
19232ALA_LL SMILES "OpenEye OEToolkits" 1.5.0 CC([C-]=O)[NH-]
19233#
19234loop_
19235_pdbx_chem_comp_identifier.comp_id
19236_pdbx_chem_comp_identifier.type
19237_pdbx_chem_comp_identifier.program
19238_pdbx_chem_comp_identifier.program_version
19239_pdbx_chem_comp_identifier.identifier
19240ALA_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-methyl-2-oxoethan-2-idyl]azanide
19241ALA_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-oxopropan-2-yl]azanide
19242#
19243
19244
19245data_LYS_LFZW
19246#
19247_chem_comp.id LYS_LFZW
19248_chem_comp.name "L-LYSINE FREE ZWITTERION"
19249_chem_comp.type "L-PEPTIDE LINKING"
19250_chem_comp.pdbx_type ATOMP
19251_chem_comp.formula "C6 H15 N2 O2"
19252_chem_comp.mon_nstd_parent_comp_id LYS
19253_chem_comp.pdbx_synonyms ?
19254_chem_comp.pdbx_formal_charge 1
19255_chem_comp.pdbx_initial_date 2006-12-20
19256_chem_comp.pdbx_modified_date 2008-04-15
19257_chem_comp.pdbx_ambiguous_flag N
19258_chem_comp.pdbx_release_status REL
19259_chem_comp.pdbx_replaced_by ?
19260_chem_comp.pdbx_replaces ?
19261_chem_comp.formula_weight 147.195
19262_chem_comp.one_letter_code K
19263_chem_comp.three_letter_code LYS
19264_chem_comp.pdbx_model_coordinates_details ?
19265_chem_comp.pdbx_model_coordinates_missing_flag N
19266_chem_comp.pdbx_ideal_coordinates_details Corina
19267_chem_comp.pdbx_ideal_coordinates_missing_flag N
19268_chem_comp.pdbx_model_coordinates_db_code ?
19269_chem_comp.pdbx_processing_site ?
19270#
19271loop_
19272_chem_comp_atom.comp_id
19273_chem_comp_atom.atom_id
19274_chem_comp_atom.alt_atom_id
19275_chem_comp_atom.type_symbol
19276_chem_comp_atom.charge
19277_chem_comp_atom.pdbx_align
19278_chem_comp_atom.pdbx_aromatic_flag
19279_chem_comp_atom.pdbx_leaving_atom_flag
19280_chem_comp_atom.pdbx_stereo_config
19281_chem_comp_atom.model_Cartn_x
19282_chem_comp_atom.model_Cartn_y
19283_chem_comp_atom.model_Cartn_z
19284_chem_comp_atom.pdbx_model_Cartn_x_ideal
19285_chem_comp_atom.pdbx_model_Cartn_y_ideal
19286_chem_comp_atom.pdbx_model_Cartn_z_ideal
19287_chem_comp_atom.pdbx_ordinal
19288LYS_LFZW N N N 1 1 N N N 37.577 40.385 -3.968 -1.473 1.734 -0.069 1
19289LYS_LFZW CA CA C 0 1 N N S 38.631 39.459 -4.356 -1.413 0.320 -0.465 2
19290LYS_LFZW C C C 0 1 N N N 38.094 38.304 -5.212 -2.664 -0.384 -0.004 3
19291LYS_LFZW O O O 0 1 N N N 36.873 38.235 -5.490 -2.901 -1.517 -0.387 4
19292LYS_LFZW CB CB C 0 1 N N N 39.374 38.919 -3.139 -0.191 -0.338 0.178 5
19293LYS_LFZW CG CG C 0 1 N N N 38.523 38.111 -2.181 1.084 0.294 -0.384 6
19294LYS_LFZW CD CD C 0 1 N N N 39.164 36.749 -1.903 2.306 -0.364 0.259 7
19295LYS_LFZW CE CE C 0 1 N N N 38.106 35.761 -1.382 3.581 0.268 -0.303 8
19296LYS_LFZW NZ NZ N 1 1 N N N 37.176 36.546 -0.539 4.754 -0.364 0.314 9
19297LYS_LFZW OXT OXT O -1 1 N Y N 38.961 37.678 -5.886 -3.438 0.180 0.750 10
19298LYS_LFZW HA HA H 0 1 N N N 39.343 40.030 -4.971 -1.335 0.250 -1.550 11
19299LYS_LFZW HB2 1HB H 0 1 N N N 40.181 38.266 -3.502 -0.225 -0.190 1.258 12
19300LYS_LFZW HB3 2HB H 0 1 N N N 39.731 39.795 -2.577 -0.195 -1.406 -0.043 13
19301LYS_LFZW HG2 1HG H 0 1 N N N 38.426 38.662 -1.234 1.117 0.146 -1.463 14
19302LYS_LFZW HG3 2HG H 0 1 N N N 37.534 37.951 -2.635 1.088 1.362 -0.163 15
19303LYS_LFZW HD2 1HD H 0 1 N N N 39.599 36.356 -2.834 2.272 -0.216 1.339 16
19304LYS_LFZW HD3 2HD H 0 1 N N N 39.949 36.870 -1.142 2.302 -1.432 0.038 17
19305LYS_LFZW HE2 1HE H 0 1 N N N 37.566 35.297 -2.221 3.614 0.120 -1.383 18
19306LYS_LFZW HE3 2HE H 0 1 N N N 38.573 34.948 -0.806 3.585 1.335 -0.082 19
19307LYS_LFZW HZ1 1HZ H 0 1 N N N 37.599 36.723 0.349 5.595 0.053 -0.056 20
19308LYS_LFZW HZ2 2HZ H 0 1 N N N 36.971 37.415 -0.989 4.723 -0.227 1.314 21
19309LYS_LFZW HZ3 3HZ H 0 1 N N N 36.329 36.030 -0.408 4.750 -1.352 0.110 22
19310LYS_LFZW H1 H1 H 0 1 N N N 37.661 40.597 -2.994 -0.636 2.205 -0.377 23
19311LYS_LFZW H2 H2 H 0 1 N N N 37.660 41.227 -4.501 -2.279 2.168 -0.493 24
19312LYS_LFZW H3 H3 H 0 1 N N N 36.685 39.967 -4.142 -1.546 1.799 0.935 25
19313#
19314loop_
19315_chem_comp_bond.comp_id
19316_chem_comp_bond.atom_id_1
19317_chem_comp_bond.atom_id_2
19318_chem_comp_bond.value_order
19319_chem_comp_bond.pdbx_aromatic_flag
19320_chem_comp_bond.pdbx_stereo_config
19321_chem_comp_bond.pdbx_ordinal
19322LYS_LFZW N CA SING N N 1
19323LYS_LFZW CA C SING N N 2
19324LYS_LFZW CA CB SING N N 3
19325LYS_LFZW CA HA SING N N 4
19326LYS_LFZW C O DOUB N N 5
19327LYS_LFZW C OXT SING N N 6
19328LYS_LFZW CB CG SING N N 7
19329LYS_LFZW CB HB2 SING N N 8
19330LYS_LFZW CB HB3 SING N N 9
19331LYS_LFZW CG CD SING N N 10
19332LYS_LFZW CG HG2 SING N N 11
19333LYS_LFZW CG HG3 SING N N 12
19334LYS_LFZW CD CE SING N N 13
19335LYS_LFZW CD HD2 SING N N 14
19336LYS_LFZW CD HD3 SING N N 15
19337LYS_LFZW CE NZ SING N N 16
19338LYS_LFZW CE HE2 SING N N 17
19339LYS_LFZW CE HE3 SING N N 18
19340LYS_LFZW NZ HZ1 SING N N 19
19341LYS_LFZW NZ HZ2 SING N N 20
19342LYS_LFZW NZ HZ3 SING N N 21
19343LYS_LFZW H1 N SING N N 22
19344LYS_LFZW H2 N SING N N 23
19345LYS_LFZW H3 N SING N N 24
19346#
19347loop_
19348_pdbx_chem_comp_descriptor.comp_id
19349_pdbx_chem_comp_descriptor.type
19350_pdbx_chem_comp_descriptor.program
19351_pdbx_chem_comp_descriptor.program_version
19352_pdbx_chem_comp_descriptor.descriptor
19353LYS_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C(CCCC[NH3+])[NH3+]
19354LYS_LFZW InChI InChI 1.01 InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
19355LYS_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+]CCCC[C@H]([NH3+])C([O-])=O
19356LYS_LFZW SMILES CACTVS 3.341 [NH3+]CCCC[CH]([NH3+])C([O-])=O
19357LYS_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+]
19358LYS_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])CC(C(=O)[O-])[NH3+]
19359#
19360loop_
19361_pdbx_chem_comp_identifier.comp_id
19362_pdbx_chem_comp_identifier.type
19363_pdbx_chem_comp_identifier.program
19364_pdbx_chem_comp_identifier.program_version
19365_pdbx_chem_comp_identifier.identifier
19366LYS_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2,6-diammoniohexanoate
19367LYS_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2,6-diazaniumylhexanoate
19368#
19369
19370
19371data_BXY
19372#
19373_chem_comp.id BXY
19374_chem_comp.name alpha-D-arabinofuranose
19375_chem_comp.type "D-saccharide, alpha linking"
19376_chem_comp.pdbx_type ATOMS
19377_chem_comp.formula "C5 H10 O5"
19378_chem_comp.mon_nstd_parent_comp_id ?
19379_chem_comp.pdbx_synonyms ?
19380_chem_comp.pdbx_formal_charge 0
19381_chem_comp.pdbx_initial_date 2009-06-04
19382_chem_comp.pdbx_modified_date 2019-12-09
19383_chem_comp.pdbx_ambiguous_flag N
19384_chem_comp.pdbx_release_status REL
19385_chem_comp.pdbx_replaced_by ?
19386_chem_comp.pdbx_replaces ?
19387_chem_comp.formula_weight 150.130
19388_chem_comp.one_letter_code ?
19389_chem_comp.three_letter_code BXY
19390_chem_comp.pdbx_model_coordinates_details ?
19391_chem_comp.pdbx_model_coordinates_missing_flag N
19392_chem_comp.pdbx_ideal_coordinates_details Corina
19393_chem_comp.pdbx_ideal_coordinates_missing_flag N
19394_chem_comp.pdbx_model_coordinates_db_code 3HNS
19395_chem_comp.pdbx_subcomponent_list ?
19396_chem_comp.pdbx_processing_site RCSB
19397#
19398loop_
19399_chem_comp_atom.comp_id
19400_chem_comp_atom.atom_id
19401_chem_comp_atom.alt_atom_id
19402_chem_comp_atom.type_symbol
19403_chem_comp_atom.charge
19404_chem_comp_atom.pdbx_align
19405_chem_comp_atom.pdbx_aromatic_flag
19406_chem_comp_atom.pdbx_leaving_atom_flag
19407_chem_comp_atom.pdbx_stereo_config
19408_chem_comp_atom.model_Cartn_x
19409_chem_comp_atom.model_Cartn_y
19410_chem_comp_atom.model_Cartn_z
19411_chem_comp_atom.pdbx_model_Cartn_x_ideal
19412_chem_comp_atom.pdbx_model_Cartn_y_ideal
19413_chem_comp_atom.pdbx_model_Cartn_z_ideal
19414_chem_comp_atom.pdbx_component_atom_id
19415_chem_comp_atom.pdbx_component_comp_id
19416_chem_comp_atom.pdbx_ordinal
19417BXY O5 O5 O 0 1 N N N 4.758 35.640 -0.208 3.148 -0.570 0.259 O5 BXY 1
19418BXY C5 C5 C 0 1 N N N 5.223 36.344 0.675 2.028 0.187 0.723 C5 BXY 2
19419BXY C4 C4 C 0 1 N N R 6.096 37.409 0.039 0.997 0.313 -0.401 C4 BXY 3
19420BXY C3 C3 C 0 1 N N S 5.145 38.504 -0.439 -0.161 1.225 0.050 C3 BXY 4
19421BXY O3 O3 O 0 1 N N N 5.154 39.480 0.609 -0.327 2.311 -0.863 O3 BXY 5
19422BXY C2 C2 C 0 1 N N S 5.929 39.145 -1.590 -1.403 0.301 0.025 C2 BXY 6
19423BXY O2 O2 O 0 1 N N N 5.036 39.190 -2.702 -2.240 0.543 1.158 O2 BXY 7
19424BXY C1 C1 C 0 1 N N S 6.976 38.085 -1.918 -0.761 -1.108 0.101 C1 BXY 8
19425BXY O4 O4 O 0 1 N N N 6.630 36.914 -1.183 0.438 -0.977 -0.698 O4 BXY 9
19426BXY HO5 HO5 H 0 1 N Y N 4.637 36.157 -0.996 3.842 -0.690 0.921 HO5 BXY 10
19427BXY H5 H5 H 0 1 N N N 4.407 36.820 1.238 1.575 -0.320 1.576 H5 BXY 11
19428BXY H5A H5A H 0 1 N N N 5.822 35.732 1.365 2.360 1.180 1.025 H5A BXY 12
19429BXY H4 H4 H 0 1 N N N 6.874 37.724 0.750 1.469 0.727 -1.291 H4 BXY 13
19430BXY H3 H3 H 0 1 N N N 4.132 38.164 -0.700 0.019 1.599 1.058 H3 BXY 14
19431BXY HO3 HO3 H 0 1 N Y N 5.156 39.041 1.451 -1.042 2.917 -0.628 HO3 BXY 15
19432BXY H2 H2 H 0 1 N N N 6.343 40.139 -1.366 -1.961 0.425 -0.902 H2 BXY 16
19433BXY HO2 HO2 H 0 1 N Y N 4.139 39.200 -2.388 -3.032 -0.012 1.187 HO2 BXY 17
19434BXY O1 O1 O 0 1 N Y N 8.363 38.433 -1.918 -1.635 -2.089 -0.460 O51 BXY 18
19435BXY H1 H1 H 0 1 N N N 6.915 37.912 -3.003 -0.510 -1.360 1.132 H1 BXY 19
19436BXY H10 H10 H 0 1 N Y N 8.671 38.510 -2.814 -1.282 -2.989 -0.437 H10 BXY 20
19437#
19438loop_
19439_chem_comp_bond.comp_id
19440_chem_comp_bond.atom_id_1
19441_chem_comp_bond.atom_id_2
19442_chem_comp_bond.value_order
19443_chem_comp_bond.pdbx_aromatic_flag
19444_chem_comp_bond.pdbx_stereo_config
19445_chem_comp_bond.pdbx_ordinal
19446BXY O5 C5 SING N N 1
19447BXY O5 HO5 SING N N 2
19448BXY C5 H5 SING N N 3
19449BXY C5 H5A SING N N 4
19450BXY C4 C5 SING N N 5
19451BXY C4 H4 SING N N 6
19452BXY C3 C4 SING N N 7
19453BXY C3 O3 SING N N 8
19454BXY C3 H3 SING N N 9
19455BXY O3 HO3 SING N N 10
19456BXY C2 C3 SING N N 11
19457BXY C2 H2 SING N N 12
19458BXY O2 C2 SING N N 13
19459BXY O2 HO2 SING N N 14
19460BXY C1 C2 SING N N 15
19461BXY C1 O4 SING N N 16
19462BXY C1 O1 SING N N 17
19463BXY O4 C4 SING N N 18
19464BXY C1 H1 SING N N 19
19465BXY O1 H10 SING N N 20
19466#
19467loop_
19468_pdbx_chem_comp_descriptor.comp_id
19469_pdbx_chem_comp_descriptor.type
19470_pdbx_chem_comp_descriptor.program
19471_pdbx_chem_comp_descriptor.program_version
19472_pdbx_chem_comp_descriptor.descriptor
19473BXY SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
19474BXY SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O"
19475BXY SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
19476BXY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O"
19477BXY SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
19478BXY InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1"
19479BXY InChIKey InChI 1.03 HMFHBZSHGGEWLO-MBMOQRBOSA-N
19480#
19481loop_
19482_pdbx_chem_comp_identifier.comp_id
19483_pdbx_chem_comp_identifier.type
19484_pdbx_chem_comp_identifier.program
19485_pdbx_chem_comp_identifier.program_version
19486_pdbx_chem_comp_identifier.identifier
19487BXY "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-arabinofuranose
19488BXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"
19489BXY "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DArafa
19490BXY "COMMON NAME" GMML 1.0 a-D-arabinofuranose
19491BXY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Araf
19492BXY "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
19493#
19494loop_
19495_pdbx_chem_comp_feature.comp_id
19496_pdbx_chem_comp_feature.source
19497_pdbx_chem_comp_feature.type
19498_pdbx_chem_comp_feature.value
19499BXY PDB "CARBOHYDRATE ISOMER" D
19500BXY PDB "CARBOHYDRATE RING" furanose
19501BXY PDB "CARBOHYDRATE ANOMER" alpha
19502#
19503loop_
19504_pdbx_chem_comp_audit.comp_id
19505_pdbx_chem_comp_audit.action_type
19506_pdbx_chem_comp_audit.date
19507_pdbx_chem_comp_audit.processing_site
19508BXY "Create component" 2009-06-04 RCSB
19509BXY "Modify descriptor" 2011-06-04 RCSB
19510BXY "Other modification" 2019-08-12 RCSB
19511BXY "Other modification" 2019-12-19 RCSB
19512#
19513
19514
19515data_CYS_LFZW
19516#
19517_chem_comp.id CYS_LFZW
19518_chem_comp.name "L-CYSTEINE FREE ZWITTERION"
19519_chem_comp.type "L-PEPTIDE LINKING"
19520_chem_comp.pdbx_type ATOMP
19521_chem_comp.formula "C3 H7 N O2 S"
19522_chem_comp.mon_nstd_parent_comp_id CYS
19523_chem_comp.pdbx_synonyms ?
19524_chem_comp.pdbx_formal_charge 0
19525_chem_comp.pdbx_initial_date 2006-12-20
19526_chem_comp.pdbx_modified_date 2008-04-15
19527_chem_comp.pdbx_ambiguous_flag N
19528_chem_comp.pdbx_release_status REL
19529_chem_comp.pdbx_replaced_by ?
19530_chem_comp.pdbx_replaces ?
19531_chem_comp.formula_weight 121.158
19532_chem_comp.one_letter_code C
19533_chem_comp.three_letter_code CYS
19534_chem_comp.pdbx_model_coordinates_details ?
19535_chem_comp.pdbx_model_coordinates_missing_flag N
19536_chem_comp.pdbx_ideal_coordinates_details Corina
19537_chem_comp.pdbx_ideal_coordinates_missing_flag N
19538_chem_comp.pdbx_model_coordinates_db_code ?
19539_chem_comp.pdbx_processing_site ?
19540#
19541loop_
19542_chem_comp_atom.comp_id
19543_chem_comp_atom.atom_id
19544_chem_comp_atom.alt_atom_id
19545_chem_comp_atom.type_symbol
19546_chem_comp_atom.charge
19547_chem_comp_atom.pdbx_align
19548_chem_comp_atom.pdbx_aromatic_flag
19549_chem_comp_atom.pdbx_leaving_atom_flag
19550_chem_comp_atom.pdbx_stereo_config
19551_chem_comp_atom.model_Cartn_x
19552_chem_comp_atom.model_Cartn_y
19553_chem_comp_atom.model_Cartn_z
19554_chem_comp_atom.pdbx_model_Cartn_x_ideal
19555_chem_comp_atom.pdbx_model_Cartn_y_ideal
19556_chem_comp_atom.pdbx_model_Cartn_z_ideal
19557_chem_comp_atom.pdbx_ordinal
19558CYS_LFZW N N N 1 1 N N N 22.585 13.716 37.715 -0.014 1.602 -0.219 1
19559CYS_LFZW CA CA C 0 1 N N R 22.372 13.468 39.168 -0.217 0.162 -0.428 2
19560CYS_LFZW C C C 0 1 N N N 21.806 14.686 39.893 -1.628 -0.207 -0.051 3
19561CYS_LFZW O O O 0 1 N N N 22.614 15.553 40.277 -2.061 -1.315 -0.319 4
19562CYS_LFZW CB CB C 0 1 N N N 23.683 13.019 39.828 0.766 -0.623 0.443 5
19563CYS_LFZW SG SG S 0 1 N N N 25.202 13.440 38.921 2.465 -0.179 -0.012 6
19564CYS_LFZW OXT OXT O -1 1 N Y N 20.565 14.747 40.076 -2.337 0.602 0.524 7
19565CYS_LFZW HA HA H 0 1 N N N 21.624 12.666 39.252 -0.046 -0.080 -1.477 8
19566CYS_LFZW HB2 1HB H 0 1 N N N 23.741 13.505 40.813 0.595 -0.381 1.492 9
19567CYS_LFZW HB3 2HB H 0 1 N N N 23.645 11.920 39.866 0.616 -1.692 0.287 10
19568CYS_LFZW HG HG H 0 1 N N N 24.936 13.540 37.652 3.207 -0.932 0.820 11
19569CYS_LFZW H1 H1 H 0 1 N N N 22.633 14.701 37.548 0.931 1.849 -0.471 12
19570CYS_LFZW H2 H2 H 0 1 N N N 23.441 13.287 37.426 -0.663 2.120 -0.793 13
19571CYS_LFZW H3 H3 H 0 1 N N N 21.824 13.327 37.196 -0.172 1.826 0.752 14
19572#
19573loop_
19574_chem_comp_bond.comp_id
19575_chem_comp_bond.atom_id_1
19576_chem_comp_bond.atom_id_2
19577_chem_comp_bond.value_order
19578_chem_comp_bond.pdbx_aromatic_flag
19579_chem_comp_bond.pdbx_stereo_config
19580_chem_comp_bond.pdbx_ordinal
19581CYS_LFZW N CA SING N N 1
19582CYS_LFZW CA C SING N N 2
19583CYS_LFZW CA CB SING N N 3
19584CYS_LFZW CA HA SING N N 4
19585CYS_LFZW C O DOUB N N 5
19586CYS_LFZW C OXT SING N N 6
19587CYS_LFZW CB SG SING N N 7
19588CYS_LFZW CB HB2 SING N N 8
19589CYS_LFZW CB HB3 SING N N 9
19590CYS_LFZW SG HG SING N N 10
19591CYS_LFZW H1 N SING N N 11
19592CYS_LFZW H2 N SING N N 12
19593CYS_LFZW H3 N SING N N 13
19594#
19595loop_
19596_pdbx_chem_comp_descriptor.comp_id
19597_pdbx_chem_comp_descriptor.type
19598_pdbx_chem_comp_descriptor.program
19599_pdbx_chem_comp_descriptor.program_version
19600_pdbx_chem_comp_descriptor.descriptor
19601CYS_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])CS
19602CYS_LFZW InChI InChI 1.01 InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
19603CYS_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CS)C([O-])=O
19604CYS_LFZW SMILES CACTVS 3.341 [NH3+][CH](CS)C([O-])=O
19605CYS_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH3+])S
19606CYS_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH3+])S
19607#
19608loop_
19609_pdbx_chem_comp_identifier.comp_id
19610_pdbx_chem_comp_identifier.type
19611_pdbx_chem_comp_identifier.program
19612_pdbx_chem_comp_identifier.program_version
19613_pdbx_chem_comp_identifier.identifier
19614CYS_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-2-ammonio-3-sulfanylpropanoate
19615CYS_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-azaniumyl-3-sulfanyl-propanoate
19616#
19617
19618
19619data_RB
19620#
19621_chem_comp.id RB
19622_chem_comp.name "RUBIDIUM ION"
19623_chem_comp.type NON-POLYMER
19624_chem_comp.pdbx_type HETAI
19625_chem_comp.formula Rb
19626_chem_comp.mon_nstd_parent_comp_id ?
19627_chem_comp.pdbx_synonyms ?
19628_chem_comp.pdbx_formal_charge 1
19629_chem_comp.pdbx_initial_date 1999-07-08
19630_chem_comp.pdbx_modified_date 2011-06-04
19631_chem_comp.pdbx_ambiguous_flag N
19632_chem_comp.pdbx_release_status REL
19633_chem_comp.pdbx_replaced_by ?
19634_chem_comp.pdbx_replaces ?
19635_chem_comp.formula_weight 85.468
19636_chem_comp.one_letter_code ?
19637_chem_comp.three_letter_code RB
19638_chem_comp.pdbx_model_coordinates_details ?
19639_chem_comp.pdbx_model_coordinates_missing_flag N
19640_chem_comp.pdbx_ideal_coordinates_details ?
19641_chem_comp.pdbx_ideal_coordinates_missing_flag N
19642_chem_comp.pdbx_model_coordinates_db_code ?
19643_chem_comp.pdbx_subcomponent_list ?
19644_chem_comp.pdbx_processing_site RCSB
19645#
19646_chem_comp_atom.comp_id RB
19647_chem_comp_atom.atom_id RB
19648_chem_comp_atom.alt_atom_id RB
19649_chem_comp_atom.type_symbol RB
19650_chem_comp_atom.charge 1
19651_chem_comp_atom.pdbx_align 0
19652_chem_comp_atom.pdbx_aromatic_flag N
19653_chem_comp_atom.pdbx_leaving_atom_flag N
19654_chem_comp_atom.pdbx_stereo_config N
19655_chem_comp_atom.model_Cartn_x 0.000
19656_chem_comp_atom.model_Cartn_y 0.000
19657_chem_comp_atom.model_Cartn_z 0.000
19658_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
19659_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
19660_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
19661_chem_comp_atom.pdbx_component_atom_id RB
19662_chem_comp_atom.pdbx_component_comp_id RB
19663_chem_comp_atom.pdbx_ordinal 1
19664#
19665loop_
19666_pdbx_chem_comp_descriptor.comp_id
19667_pdbx_chem_comp_descriptor.type
19668_pdbx_chem_comp_descriptor.program
19669_pdbx_chem_comp_descriptor.program_version
19670_pdbx_chem_comp_descriptor.descriptor
19671RB SMILES ACDLabs 10.04 "[Rb+]"
19672RB SMILES_CANONICAL CACTVS 3.341 "[Rb+]"
19673RB SMILES CACTVS 3.341 "[Rb+]"
19674RB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Rb+]"
19675RB SMILES "OpenEye OEToolkits" 1.5.0 "[Rb+]"
19676RB InChI InChI 1.03 InChI=1S/Rb/q+1
19677RB InChIKey InChI 1.03 NCCSSGKUIKYAJD-UHFFFAOYSA-N
19678#
19679loop_
19680_pdbx_chem_comp_identifier.comp_id
19681_pdbx_chem_comp_identifier.type
19682_pdbx_chem_comp_identifier.program
19683_pdbx_chem_comp_identifier.program_version
19684_pdbx_chem_comp_identifier.identifier
19685RB "SYSTEMATIC NAME" ACDLabs 10.04 rubidium
19686RB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "rubidium(+1) cation"
19687#
19688loop_
19689_pdbx_chem_comp_audit.comp_id
19690_pdbx_chem_comp_audit.action_type
19691_pdbx_chem_comp_audit.date
19692_pdbx_chem_comp_audit.processing_site
19693RB "Create component" 1999-07-08 RCSB
19694RB "Modify descriptor" 2011-06-04 RCSB
19695#
19696
19697
19698data_CE
19699#
19700_chem_comp.id CE
19701_chem_comp.name "CERIUM (III) ION"
19702_chem_comp.type NON-POLYMER
19703_chem_comp.pdbx_type HETAIN
19704_chem_comp.formula Ce
19705_chem_comp.mon_nstd_parent_comp_id ?
19706_chem_comp.pdbx_synonyms ?
19707_chem_comp.pdbx_formal_charge 3
19708_chem_comp.pdbx_initial_date 1999-07-08
19709_chem_comp.pdbx_modified_date 2011-06-04
19710_chem_comp.pdbx_ambiguous_flag N
19711_chem_comp.pdbx_release_status REL
19712_chem_comp.pdbx_replaced_by ?
19713_chem_comp.pdbx_replaces ?
19714_chem_comp.formula_weight 140.116
19715_chem_comp.one_letter_code ?
19716_chem_comp.three_letter_code CE
19717_chem_comp.pdbx_model_coordinates_details ?
19718_chem_comp.pdbx_model_coordinates_missing_flag N
19719_chem_comp.pdbx_ideal_coordinates_details ?
19720_chem_comp.pdbx_ideal_coordinates_missing_flag N
19721_chem_comp.pdbx_model_coordinates_db_code ?
19722_chem_comp.pdbx_subcomponent_list ?
19723_chem_comp.pdbx_processing_site RCSB
19724#
19725_chem_comp_atom.comp_id CE
19726_chem_comp_atom.atom_id CE
19727_chem_comp_atom.alt_atom_id CE
19728_chem_comp_atom.type_symbol CE
19729_chem_comp_atom.charge 3
19730_chem_comp_atom.pdbx_align 0
19731_chem_comp_atom.pdbx_aromatic_flag N
19732_chem_comp_atom.pdbx_leaving_atom_flag N
19733_chem_comp_atom.pdbx_stereo_config N
19734_chem_comp_atom.model_Cartn_x 0.000
19735_chem_comp_atom.model_Cartn_y 0.000
19736_chem_comp_atom.model_Cartn_z 0.000
19737_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
19738_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
19739_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
19740_chem_comp_atom.pdbx_component_atom_id CE
19741_chem_comp_atom.pdbx_component_comp_id CE
19742_chem_comp_atom.pdbx_ordinal 1
19743#
19744loop_
19745_pdbx_chem_comp_descriptor.comp_id
19746_pdbx_chem_comp_descriptor.type
19747_pdbx_chem_comp_descriptor.program
19748_pdbx_chem_comp_descriptor.program_version
19749_pdbx_chem_comp_descriptor.descriptor
19750CE SMILES ACDLabs 10.04 "[Ce+3]"
19751CE SMILES_CANONICAL CACTVS 3.341 "[Ce+3]"
19752CE SMILES CACTVS 3.341 "[Ce+3]"
19753CE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Ce+3]"
19754CE SMILES "OpenEye OEToolkits" 1.5.0 "[Ce+3]"
19755CE InChI InChI 1.03 InChI=1S/Ce/q+3
19756CE InChIKey InChI 1.03 XQTIWNLDFPPCIU-UHFFFAOYSA-N
19757#
19758loop_
19759_pdbx_chem_comp_identifier.comp_id
19760_pdbx_chem_comp_identifier.type
19761_pdbx_chem_comp_identifier.program
19762_pdbx_chem_comp_identifier.program_version
19763_pdbx_chem_comp_identifier.identifier
19764CE "SYSTEMATIC NAME" ACDLabs 10.04 "cerium(3+)"
19765CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cerium(+3) cation"
19766#
19767loop_
19768_pdbx_chem_comp_audit.comp_id
19769_pdbx_chem_comp_audit.action_type
19770_pdbx_chem_comp_audit.date
19771_pdbx_chem_comp_audit.processing_site
19772CE "Create component" 1999-07-08 RCSB
19773CE "Modify descriptor" 2011-06-04 RCSB
19774#
19775
19776
19777data_TH
19778#
19779_chem_comp.id TH
19780_chem_comp.name "THORIUM ION"
19781_chem_comp.type NON-POLYMER
19782_chem_comp.pdbx_type HETAI
19783_chem_comp.formula Th
19784_chem_comp.mon_nstd_parent_comp_id ?
19785_chem_comp.pdbx_synonyms ?
19786_chem_comp.pdbx_formal_charge 4
19787_chem_comp.pdbx_initial_date 2015-04-23
19788_chem_comp.pdbx_modified_date 2018-04-17
19789_chem_comp.pdbx_ambiguous_flag N
19790_chem_comp.pdbx_release_status REL
19791_chem_comp.pdbx_replaced_by ?
19792_chem_comp.pdbx_replaces ?
19793_chem_comp.formula_weight 232.038
19794_chem_comp.one_letter_code ?
19795_chem_comp.three_letter_code TH
19796_chem_comp.pdbx_model_coordinates_details ?
19797_chem_comp.pdbx_model_coordinates_missing_flag N
19798_chem_comp.pdbx_ideal_coordinates_details Corina
19799_chem_comp.pdbx_ideal_coordinates_missing_flag N
19800_chem_comp.pdbx_model_coordinates_db_code ?
19801_chem_comp.pdbx_subcomponent_list ?
19802_chem_comp.pdbx_processing_site RCSB
19803#
19804_chem_comp_atom.comp_id TH
19805_chem_comp_atom.atom_id TH
19806_chem_comp_atom.alt_atom_id TH
19807_chem_comp_atom.type_symbol TH
19808_chem_comp_atom.charge 4
19809_chem_comp_atom.pdbx_align 0
19810_chem_comp_atom.pdbx_aromatic_flag N
19811_chem_comp_atom.pdbx_leaving_atom_flag N
19812_chem_comp_atom.pdbx_stereo_config N
19813_chem_comp_atom.model_Cartn_x 0.000
19814_chem_comp_atom.model_Cartn_y 0.000
19815_chem_comp_atom.model_Cartn_z 0.000
19816_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
19817_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
19818_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
19819_chem_comp_atom.pdbx_component_atom_id TH
19820_chem_comp_atom.pdbx_component_comp_id TH
19821_chem_comp_atom.pdbx_ordinal 1
19822#
19823loop_
19824_pdbx_chem_comp_descriptor.comp_id
19825_pdbx_chem_comp_descriptor.type
19826_pdbx_chem_comp_descriptor.program
19827_pdbx_chem_comp_descriptor.program_version
19828_pdbx_chem_comp_descriptor.descriptor
19829TH SMILES ACDLabs 12.01 "[Th+4]"
19830TH InChI InChI 1.03 InChI=1S/Th/q+4
19831TH InChIKey InChI 1.03 YMURPAJPLBCAQW-UHFFFAOYSA-N
19832TH SMILES_CANONICAL CACTVS 3.385 "[Th+4]"
19833TH SMILES CACTVS 3.385 "[Th+4]"
19834TH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[Th+4]"
19835TH SMILES "OpenEye OEToolkits" 1.7.6 "[Th+4]"
19836#
19837loop_
19838_pdbx_chem_comp_identifier.comp_id
19839_pdbx_chem_comp_identifier.type
19840_pdbx_chem_comp_identifier.program
19841_pdbx_chem_comp_identifier.program_version
19842_pdbx_chem_comp_identifier.identifier
19843TH "SYSTEMATIC NAME" ACDLabs 12.01 "thorium(4+)"
19844TH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "thorium(4+)"
19845#
19846loop_
19847_pdbx_chem_comp_audit.comp_id
19848_pdbx_chem_comp_audit.action_type
19849_pdbx_chem_comp_audit.date
19850_pdbx_chem_comp_audit.processing_site
19851TH "Create component" 2015-04-23 RCSB
19852TH "Initial release" 2015-08-05 RCSB
19853TH "Other modification" 2018-04-17 RCSB
19854#
19855
19856
19857data_CS
19858#
19859_chem_comp.id CS
19860_chem_comp.name "CESIUM ION"
19861_chem_comp.type NON-POLYMER
19862_chem_comp.pdbx_type HETAI
19863_chem_comp.formula Cs
19864_chem_comp.mon_nstd_parent_comp_id ?
19865_chem_comp.pdbx_synonyms ?
19866_chem_comp.pdbx_formal_charge 1
19867_chem_comp.pdbx_initial_date 1999-07-08
19868_chem_comp.pdbx_modified_date 2011-06-04
19869_chem_comp.pdbx_ambiguous_flag N
19870_chem_comp.pdbx_release_status REL
19871_chem_comp.pdbx_replaced_by ?
19872_chem_comp.pdbx_replaces ?
19873_chem_comp.formula_weight 132.905
19874_chem_comp.one_letter_code ?
19875_chem_comp.three_letter_code CS
19876_chem_comp.pdbx_model_coordinates_details ?
19877_chem_comp.pdbx_model_coordinates_missing_flag N
19878_chem_comp.pdbx_ideal_coordinates_details ?
19879_chem_comp.pdbx_ideal_coordinates_missing_flag N
19880_chem_comp.pdbx_model_coordinates_db_code ?
19881_chem_comp.pdbx_subcomponent_list ?
19882_chem_comp.pdbx_processing_site RCSB
19883#
19884_chem_comp_atom.comp_id CS
19885_chem_comp_atom.atom_id CS
19886_chem_comp_atom.alt_atom_id CS
19887_chem_comp_atom.type_symbol CS
19888_chem_comp_atom.charge 1
19889_chem_comp_atom.pdbx_align 0
19890_chem_comp_atom.pdbx_aromatic_flag N
19891_chem_comp_atom.pdbx_leaving_atom_flag N
19892_chem_comp_atom.pdbx_stereo_config N
19893_chem_comp_atom.model_Cartn_x 0.000
19894_chem_comp_atom.model_Cartn_y 0.000
19895_chem_comp_atom.model_Cartn_z 0.000
19896_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
19897_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
19898_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
19899_chem_comp_atom.pdbx_component_atom_id CS
19900_chem_comp_atom.pdbx_component_comp_id CS
19901_chem_comp_atom.pdbx_ordinal 1
19902#
19903loop_
19904_pdbx_chem_comp_descriptor.comp_id
19905_pdbx_chem_comp_descriptor.type
19906_pdbx_chem_comp_descriptor.program
19907_pdbx_chem_comp_descriptor.program_version
19908_pdbx_chem_comp_descriptor.descriptor
19909CS SMILES ACDLabs 10.04 "[Cs+]"
19910CS SMILES_CANONICAL CACTVS 3.341 "[Cs+]"
19911CS SMILES CACTVS 3.341 "[Cs+]"
19912CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cs+]"
19913CS SMILES "OpenEye OEToolkits" 1.5.0 "[Cs+]"
19914CS InChI InChI 1.03 InChI=1S/Cs/q+1
19915CS InChIKey InChI 1.03 NCMHKCKGHRPLCM-UHFFFAOYSA-N
19916#
19917loop_
19918_pdbx_chem_comp_identifier.comp_id
19919_pdbx_chem_comp_identifier.type
19920_pdbx_chem_comp_identifier.program
19921_pdbx_chem_comp_identifier.program_version
19922_pdbx_chem_comp_identifier.identifier
19923CS "SYSTEMATIC NAME" ACDLabs 10.04 caesium
19924CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cesium(+1) cation"
19925#
19926loop_
19927_pdbx_chem_comp_audit.comp_id
19928_pdbx_chem_comp_audit.action_type
19929_pdbx_chem_comp_audit.date
19930_pdbx_chem_comp_audit.processing_site
19931CS "Create component" 1999-07-08 RCSB
19932CS "Modify descriptor" 2011-06-04 RCSB
19933#
19934
19935
19936data_GLN_LEO2
19937#
19938_chem_comp.id GLN_LEO2
19939_chem_comp.name "L-GLUTAMINE C-TERMINAL DEPROTONATED FRAGMENT"
19940_chem_comp.type "L-PEPTIDE LINKING"
19941_chem_comp.pdbx_type ATOMP
19942_chem_comp.formula "C5 H8 N2 O3"
19943_chem_comp.mon_nstd_parent_comp_id GLN
19944_chem_comp.pdbx_synonyms ?
19945_chem_comp.pdbx_formal_charge -2
19946_chem_comp.pdbx_initial_date 2006-12-20
19947_chem_comp.pdbx_modified_date 2008-04-15
19948_chem_comp.pdbx_ambiguous_flag N
19949_chem_comp.pdbx_release_status REL
19950_chem_comp.pdbx_replaced_by ?
19951_chem_comp.pdbx_replaces ?
19952_chem_comp.formula_weight 144.129
19953_chem_comp.one_letter_code Q
19954_chem_comp.three_letter_code GLN
19955_chem_comp.pdbx_model_coordinates_details ?
19956_chem_comp.pdbx_model_coordinates_missing_flag N
19957_chem_comp.pdbx_ideal_coordinates_details Corina
19958_chem_comp.pdbx_ideal_coordinates_missing_flag N
19959_chem_comp.pdbx_model_coordinates_db_code ?
19960_chem_comp.pdbx_processing_site ?
19961#
19962loop_
19963_chem_comp_atom.comp_id
19964_chem_comp_atom.atom_id
19965_chem_comp_atom.alt_atom_id
19966_chem_comp_atom.type_symbol
19967_chem_comp_atom.charge
19968_chem_comp_atom.pdbx_align
19969_chem_comp_atom.pdbx_aromatic_flag
19970_chem_comp_atom.pdbx_leaving_atom_flag
19971_chem_comp_atom.pdbx_stereo_config
19972_chem_comp_atom.model_Cartn_x
19973_chem_comp_atom.model_Cartn_y
19974_chem_comp_atom.model_Cartn_z
19975_chem_comp_atom.pdbx_model_Cartn_x_ideal
19976_chem_comp_atom.pdbx_model_Cartn_y_ideal
19977_chem_comp_atom.pdbx_model_Cartn_z_ideal
19978_chem_comp_atom.pdbx_ordinal
19979GLN_LEO2 N N N -1 1 N N N -12.869 34.883 120.983 1.237 1.829 -0.192 1
19980GLN_LEO2 CA CA C 0 1 N N S -12.048 35.305 119.985 1.148 0.510 0.449 2
19981GLN_LEO2 C C C 0 1 N N N -10.724 35.797 120.549 2.364 -0.305 0.092 3
19982GLN_LEO2 O O O 0 1 N N N -9.691 35.852 119.806 2.580 -1.360 0.663 4
19983GLN_LEO2 CB CB C 0 1 N N N -12.660 36.476 119.161 -0.110 -0.211 -0.041 5
19984GLN_LEO2 CG CG C 0 1 N N N -13.110 37.658 120.071 -1.351 0.551 0.428 6
19985GLN_LEO2 CD CD C 0 1 N N N -13.701 38.830 119.321 -2.589 -0.159 -0.054 7
19986GLN_LEO2 OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 -2.489 -1.175 -0.709 8
19987GLN_LEO2 NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 -3.808 0.335 0.242 9
19988GLN_LEO2 OXT OXT O -1 1 N Y N -10.665 36.169 121.753 3.133 0.092 -0.767 10
19989GLN_LEO2 H H H 0 1 N N N -12.343 34.779 121.827 1.285 1.741 -1.196 11
19990GLN_LEO2 HA HA H 0 1 N N N -11.904 34.434 119.329 1.097 0.634 1.530 12
19991GLN_LEO2 HB2 1HB H 0 1 N N N -11.900 36.845 118.456 -0.102 -0.256 -1.130 13
19992GLN_LEO2 HB3 2HB H 0 1 N N N -13.547 36.095 118.634 -0.130 -1.223 0.364 14
19993GLN_LEO2 HG2 1HG H 0 1 N N N -13.876 37.279 120.763 -1.359 0.597 1.517 15
19994GLN_LEO2 HG3 2HG H 0 1 N N N -12.208 38.029 120.580 -1.331 1.563 0.023 16
19995GLN_LEO2 HE21 1HE2 H 0 0 N N N -12.270 39.893 120.037 -3.887 1.148 0.766 17
19996GLN_LEO2 HE22 2HE2 H 0 0 N N N -13.352 40.854 119.011 -4.605 -0.122 -0.069 18
19997#
19998loop_
19999_chem_comp_bond.comp_id
20000_chem_comp_bond.atom_id_1
20001_chem_comp_bond.atom_id_2
20002_chem_comp_bond.value_order
20003_chem_comp_bond.pdbx_aromatic_flag
20004_chem_comp_bond.pdbx_stereo_config
20005_chem_comp_bond.pdbx_ordinal
20006GLN_LEO2 N CA SING N N 1
20007GLN_LEO2 N H SING N N 2
20008GLN_LEO2 CA C SING N N 3
20009GLN_LEO2 CA CB SING N N 4
20010GLN_LEO2 CA HA SING N N 5
20011GLN_LEO2 C O DOUB N N 6
20012GLN_LEO2 C OXT SING N N 7
20013GLN_LEO2 CB CG SING N N 8
20014GLN_LEO2 CB HB2 SING N N 9
20015GLN_LEO2 CB HB3 SING N N 10
20016GLN_LEO2 CG CD SING N N 11
20017GLN_LEO2 CG HG2 SING N N 12
20018GLN_LEO2 CG HG3 SING N N 13
20019GLN_LEO2 CD OE1 DOUB N N 14
20020GLN_LEO2 CD NE2 SING N N 15
20021GLN_LEO2 NE2 HE21 SING N N 16
20022GLN_LEO2 NE2 HE22 SING N N 17
20023#
20024loop_
20025_pdbx_chem_comp_descriptor.comp_id
20026_pdbx_chem_comp_descriptor.type
20027_pdbx_chem_comp_descriptor.program
20028_pdbx_chem_comp_descriptor.program_version
20029_pdbx_chem_comp_descriptor.descriptor
20030GLN_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CCC(=O)N
20031GLN_LEO2 InChI InChI 1.01 InChI=1/C5H9N2O3/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H2,7,8)(H,9,10)/q-1/p-1/t3-/m0/s1
20032GLN_LEO2 SMILES_CANONICAL CACTVS 3.341 NC(=O)CC[C@H]([NH-])C([O-])=O
20033GLN_LEO2 SMILES CACTVS 3.341 NC(=O)CC[CH]([NH-])C([O-])=O
20034GLN_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)[C@@H](C(=O)[O-])[NH-]
20035GLN_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)C(C(=O)[O-])[NH-]
20036#
20037loop_
20038_pdbx_chem_comp_identifier.comp_id
20039_pdbx_chem_comp_identifier.type
20040_pdbx_chem_comp_identifier.program
20041_pdbx_chem_comp_identifier.program_version
20042_pdbx_chem_comp_identifier.identifier
20043GLN_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-5-amino-2-azanidyl-5-oxopentanoate
20044GLN_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-5-amino-2-azanidyl-5-oxo-pentanoate
20045#
20046
20047
20048data_CA
20049#
20050_chem_comp.id CA
20051_chem_comp.name "CALCIUM ION"
20052_chem_comp.type NON-POLYMER
20053_chem_comp.pdbx_type HETAI
20054_chem_comp.formula Ca
20055_chem_comp.mon_nstd_parent_comp_id ?
20056_chem_comp.pdbx_synonyms ?
20057_chem_comp.pdbx_formal_charge 2
20058_chem_comp.pdbx_initial_date 1999-07-08
20059_chem_comp.pdbx_modified_date 2011-06-04
20060_chem_comp.pdbx_ambiguous_flag N
20061_chem_comp.pdbx_release_status REL
20062_chem_comp.pdbx_replaced_by ?
20063_chem_comp.pdbx_replaces ?
20064_chem_comp.formula_weight 40.078
20065_chem_comp.one_letter_code ?
20066_chem_comp.three_letter_code CA
20067_chem_comp.pdbx_model_coordinates_details ?
20068_chem_comp.pdbx_model_coordinates_missing_flag N
20069_chem_comp.pdbx_ideal_coordinates_details ?
20070_chem_comp.pdbx_ideal_coordinates_missing_flag N
20071_chem_comp.pdbx_model_coordinates_db_code ?
20072_chem_comp.pdbx_subcomponent_list ?
20073_chem_comp.pdbx_processing_site RCSB
20074#
20075_chem_comp_atom.comp_id CA
20076_chem_comp_atom.atom_id CA
20077_chem_comp_atom.alt_atom_id CA
20078_chem_comp_atom.type_symbol CA
20079_chem_comp_atom.charge 2
20080_chem_comp_atom.pdbx_align 0
20081_chem_comp_atom.pdbx_aromatic_flag N
20082_chem_comp_atom.pdbx_leaving_atom_flag N
20083_chem_comp_atom.pdbx_stereo_config N
20084_chem_comp_atom.model_Cartn_x 0.000
20085_chem_comp_atom.model_Cartn_y 0.000
20086_chem_comp_atom.model_Cartn_z 0.000
20087_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
20088_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
20089_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
20090_chem_comp_atom.pdbx_component_atom_id CA
20091_chem_comp_atom.pdbx_component_comp_id CA
20092_chem_comp_atom.pdbx_ordinal 1
20093#
20094loop_
20095_pdbx_chem_comp_descriptor.comp_id
20096_pdbx_chem_comp_descriptor.type
20097_pdbx_chem_comp_descriptor.program
20098_pdbx_chem_comp_descriptor.program_version
20099_pdbx_chem_comp_descriptor.descriptor
20100CA SMILES ACDLabs 10.04 "[Ca+2]"
20101CA SMILES_CANONICAL CACTVS 3.341 "[Ca++]"
20102CA SMILES CACTVS 3.341 "[Ca++]"
20103CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Ca+2]"
20104CA SMILES "OpenEye OEToolkits" 1.5.0 "[Ca+2]"
20105CA InChI InChI 1.03 InChI=1S/Ca/q+2
20106CA InChIKey InChI 1.03 BHPQYMZQTOCNFJ-UHFFFAOYSA-N
20107#
20108loop_
20109_pdbx_chem_comp_identifier.comp_id
20110_pdbx_chem_comp_identifier.type
20111_pdbx_chem_comp_identifier.program
20112_pdbx_chem_comp_identifier.program_version
20113_pdbx_chem_comp_identifier.identifier
20114CA "SYSTEMATIC NAME" ACDLabs 10.04 calcium
20115CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "calcium(+2) cation"
20116#
20117loop_
20118_pdbx_chem_comp_audit.comp_id
20119_pdbx_chem_comp_audit.action_type
20120_pdbx_chem_comp_audit.date
20121_pdbx_chem_comp_audit.processing_site
20122CA "Create component" 1999-07-08 RCSB
20123CA "Modify descriptor" 2011-06-04 RCSB
20124#
20125
20126
20127data_CYS_LL_DHG
20128#
20129_chem_comp.id CYS_LL_DHG
20130_chem_comp.name "L-CYSTEINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG"
20131_chem_comp.type "L-PEPTIDE LINKING"
20132_chem_comp.pdbx_type ATOMP
20133_chem_comp.formula "C3 H4 N O S"
20134_chem_comp.mon_nstd_parent_comp_id CYS
20135_chem_comp.pdbx_synonyms ?
20136_chem_comp.pdbx_formal_charge -3
20137_chem_comp.pdbx_initial_date 2006-12-22
20138_chem_comp.pdbx_modified_date 2008-04-15
20139_chem_comp.pdbx_ambiguous_flag N
20140_chem_comp.pdbx_release_status REL
20141_chem_comp.pdbx_replaced_by ?
20142_chem_comp.pdbx_replaces ?
20143_chem_comp.formula_weight 102.135
20144_chem_comp.one_letter_code C
20145_chem_comp.three_letter_code CYS
20146_chem_comp.pdbx_model_coordinates_details ?
20147_chem_comp.pdbx_model_coordinates_missing_flag N
20148_chem_comp.pdbx_ideal_coordinates_details Corina
20149_chem_comp.pdbx_ideal_coordinates_missing_flag N
20150_chem_comp.pdbx_model_coordinates_db_code ?
20151_chem_comp.pdbx_processing_site ?
20152#
20153loop_
20154_chem_comp_atom.comp_id
20155_chem_comp_atom.atom_id
20156_chem_comp_atom.alt_atom_id
20157_chem_comp_atom.type_symbol
20158_chem_comp_atom.charge
20159_chem_comp_atom.pdbx_align
20160_chem_comp_atom.pdbx_aromatic_flag
20161_chem_comp_atom.pdbx_leaving_atom_flag
20162_chem_comp_atom.pdbx_stereo_config
20163_chem_comp_atom.model_Cartn_x
20164_chem_comp_atom.model_Cartn_y
20165_chem_comp_atom.model_Cartn_z
20166_chem_comp_atom.pdbx_model_Cartn_x_ideal
20167_chem_comp_atom.pdbx_model_Cartn_y_ideal
20168_chem_comp_atom.pdbx_model_Cartn_z_ideal
20169_chem_comp_atom.pdbx_ordinal
20170CYS_LL_DHG N N N -1 1 N N N 22.585 13.716 37.715 0.449 1.419 -0.183 1
20171CYS_LL_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 0.501 0.016 0.250 2
20172CYS_LL_DHG C C C -1 1 N N N 21.806 14.686 39.893 1.809 -0.595 -0.182 3
20173CYS_LL_DHG O O O 0 1 N N N 22.614 15.553 40.277 2.852 -0.130 0.210 4
20174CYS_LL_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 -0.657 -0.757 -0.384 5
20175CYS_LL_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 -2.231 -0.022 0.137 6
20176CYS_LL_DHG H H H 0 1 N N N 22.633 14.701 37.548 0.523 1.490 -1.187 7
20177CYS_LL_DHG HA HA H 0 1 N N N 21.624 12.666 39.252 0.419 -0.032 1.336 8
20178CYS_LL_DHG HB2 1HB H 0 1 N N N 23.741 13.505 40.813 -0.575 -0.709 -1.469 9
20179CYS_LL_DHG HB3 2HB H 0 1 N N N 23.645 11.920 39.866 -0.618 -1.798 -0.062 10
20180#
20181loop_
20182_chem_comp_bond.comp_id
20183_chem_comp_bond.atom_id_1
20184_chem_comp_bond.atom_id_2
20185_chem_comp_bond.value_order
20186_chem_comp_bond.pdbx_aromatic_flag
20187_chem_comp_bond.pdbx_stereo_config
20188_chem_comp_bond.pdbx_ordinal
20189CYS_LL_DHG N CA SING N N 1
20190CYS_LL_DHG N H SING N N 2
20191CYS_LL_DHG CA C SING N N 3
20192CYS_LL_DHG CA CB SING N N 4
20193CYS_LL_DHG CA HA SING N N 5
20194CYS_LL_DHG C O DOUB N N 6
20195CYS_LL_DHG CB SG SING N N 7
20196CYS_LL_DHG CB HB2 SING N N 8
20197CYS_LL_DHG CB HB3 SING N N 9
20198#
20199loop_
20200_pdbx_chem_comp_descriptor.comp_id
20201_pdbx_chem_comp_descriptor.type
20202_pdbx_chem_comp_descriptor.program
20203_pdbx_chem_comp_descriptor.program_version
20204_pdbx_chem_comp_descriptor.descriptor
20205CYS_LL_DHG SMILES ACDLabs 10.04 [S-]CC([NH-])[C-]=O
20206CYS_LL_DHG InChI InChI 1.01 InChI=1/C3H5NOS/c4-3(1-5)2-6/h3-4,6H,2H2/q-2/p-1/t3-/m1/s1
20207CYS_LL_DHG SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](C[S-])[C-]=O
20208CYS_LL_DHG SMILES CACTVS 3.341 [NH-][CH](C[S-])[C-]=O
20209CYS_LL_DHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH-])[S-]
20210CYS_LL_DHG SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH-])[S-]
20211#
20212loop_
20213_pdbx_chem_comp_identifier.comp_id
20214_pdbx_chem_comp_identifier.type
20215_pdbx_chem_comp_identifier.program
20216_pdbx_chem_comp_identifier.program_version
20217_pdbx_chem_comp_identifier.identifier
20218CYS_LL_DHG "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-2-azanidyl-3-oxopropan-3-ide-1-thiolate
20219CYS_LL_DHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-azanidyl-3-oxo-propane-1-thiolate
20220#
20221
20222
20223data_PRO_LFZW
20224#
20225_chem_comp.id PRO_LFZW
20226_chem_comp.name "L-PROLINE FREE ZWITTERION"
20227_chem_comp.type "L-PEPTIDE LINKING"
20228_chem_comp.pdbx_type ATOMP
20229_chem_comp.formula "C5 H9 N O2"
20230_chem_comp.mon_nstd_parent_comp_id PRO
20231_chem_comp.pdbx_synonyms ?
20232_chem_comp.pdbx_formal_charge 0
20233_chem_comp.pdbx_initial_date 2006-11-20
20234_chem_comp.pdbx_modified_date 2008-04-15
20235_chem_comp.pdbx_ambiguous_flag N
20236_chem_comp.pdbx_release_status REL
20237_chem_comp.pdbx_replaced_by ?
20238_chem_comp.pdbx_replaces ?
20239_chem_comp.formula_weight 115.130
20240_chem_comp.one_letter_code P
20241_chem_comp.three_letter_code PRO
20242_chem_comp.pdbx_model_coordinates_details ?
20243_chem_comp.pdbx_model_coordinates_missing_flag N
20244_chem_comp.pdbx_ideal_coordinates_details Corina
20245_chem_comp.pdbx_ideal_coordinates_missing_flag N
20246_chem_comp.pdbx_model_coordinates_db_code ?
20247_chem_comp.pdbx_processing_site ?
20248#
20249loop_
20250_chem_comp_atom.comp_id
20251_chem_comp_atom.atom_id
20252_chem_comp_atom.alt_atom_id
20253_chem_comp_atom.type_symbol
20254_chem_comp_atom.charge
20255_chem_comp_atom.pdbx_align
20256_chem_comp_atom.pdbx_aromatic_flag
20257_chem_comp_atom.pdbx_leaving_atom_flag
20258_chem_comp_atom.pdbx_stereo_config
20259_chem_comp_atom.model_Cartn_x
20260_chem_comp_atom.model_Cartn_y
20261_chem_comp_atom.model_Cartn_z
20262_chem_comp_atom.pdbx_model_Cartn_x_ideal
20263_chem_comp_atom.pdbx_model_Cartn_y_ideal
20264_chem_comp_atom.pdbx_model_Cartn_z_ideal
20265_chem_comp_atom.pdbx_ordinal
20266PRO_LFZW N N N 1 1 N N N 39.165 37.768 82.966 0.748 1.099 -0.233 1
20267PRO_LFZW CA CA C 0 1 N N S 38.579 38.700 82.008 -0.037 -0.127 -0.526 2
20268PRO_LFZW C C C 0 1 N N N 37.217 39.126 82.515 -1.454 0.027 -0.036 3
20269PRO_LFZW O O O 0 1 N N N 36.256 38.332 82.370 -2.299 -0.796 -0.345 4
20270PRO_LFZW CB CB C 0 1 N N N 38.491 37.874 80.720 0.683 -1.247 0.255 5
20271PRO_LFZW CG CG C 0 1 N N N 38.311 36.445 81.200 2.130 -0.742 0.437 6
20272PRO_LFZW CD CD C 0 1 N N N 38.958 36.358 82.579 2.161 0.640 -0.250 7
20273PRO_LFZW OXT OXT O -1 1 N Y N 37.131 40.263 83.047 -1.756 0.975 0.669 8
20274PRO_LFZW H2 HT3 H 0 1 N Y N 40.148 37.942 83.017 0.595 1.795 -0.947 9
20275PRO_LFZW HA HA H 0 1 N N N 39.152 39.626 81.852 -0.027 -0.340 -1.595 10
20276PRO_LFZW HB2 1HB H 0 1 N N N 37.642 38.195 80.099 0.210 -1.396 1.226 11
20277PRO_LFZW HB3 2HB H 0 1 N N N 39.383 37.992 80.087 0.675 -2.174 -0.317 12
20278PRO_LFZW HG2 1HG H 0 1 N N N 37.242 36.194 81.262 2.367 -0.644 1.496 13
20279PRO_LFZW HG3 2HG H 0 1 N N N 38.776 35.734 80.502 2.831 -1.422 -0.048 14
20280PRO_LFZW HD2 1HD H 0 1 N N N 39.911 35.810 82.540 2.518 0.547 -1.276 15
20281PRO_LFZW HD3 2HD H 0 1 N N N 38.336 35.810 83.302 2.792 1.329 0.311 16
20282PRO_LFZW H3 H3 H 0 1 N N N 38.716 37.913 83.848 0.507 1.464 0.676 17
20283#
20284loop_
20285_chem_comp_bond.comp_id
20286_chem_comp_bond.atom_id_1
20287_chem_comp_bond.atom_id_2
20288_chem_comp_bond.value_order
20289_chem_comp_bond.pdbx_aromatic_flag
20290_chem_comp_bond.pdbx_stereo_config
20291_chem_comp_bond.pdbx_ordinal
20292PRO_LFZW N CA SING N N 1
20293PRO_LFZW N CD SING N N 2
20294PRO_LFZW N H2 SING N N 3
20295PRO_LFZW CA C SING N N 4
20296PRO_LFZW CA CB SING N N 5
20297PRO_LFZW CA HA SING N N 6
20298PRO_LFZW C O DOUB N N 7
20299PRO_LFZW C OXT SING N N 8
20300PRO_LFZW CB CG SING N N 9
20301PRO_LFZW CB HB2 SING N N 10
20302PRO_LFZW CB HB3 SING N N 11
20303PRO_LFZW CG CD SING N N 12
20304PRO_LFZW CG HG2 SING N N 13
20305PRO_LFZW CG HG3 SING N N 14
20306PRO_LFZW CD HD2 SING N N 15
20307PRO_LFZW CD HD3 SING N N 16
20308PRO_LFZW H3 N SING N N 17
20309#
20310loop_
20311_pdbx_chem_comp_descriptor.comp_id
20312_pdbx_chem_comp_descriptor.type
20313_pdbx_chem_comp_descriptor.program
20314_pdbx_chem_comp_descriptor.program_version
20315_pdbx_chem_comp_descriptor.descriptor
20316PRO_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C1[NH2+]CCC1
20317PRO_LFZW InChI InChI 1.01 InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
20318PRO_LFZW SMILES_CANONICAL CACTVS 3.341 [O-]C(=O)[C@@H]1CCC[NH2+]1
20319PRO_LFZW SMILES CACTVS 3.341 [O-]C(=O)[CH]1CCC[NH2+]1
20320PRO_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H]([NH2+]C1)C(=O)[O-]
20321PRO_LFZW SMILES "OpenEye OEToolkits" 1.5.0 C1CC([NH2+]C1)C(=O)[O-]
20322#
20323loop_
20324_pdbx_chem_comp_identifier.comp_id
20325_pdbx_chem_comp_identifier.type
20326_pdbx_chem_comp_identifier.program
20327_pdbx_chem_comp_identifier.program_version
20328_pdbx_chem_comp_identifier.identifier
20329PRO_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-pyrrolidinium-2-carboxylate
20330PRO_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-pyrrolidin-1-ium-2-carboxylate
20331#
20332
20333
20334data_NLQ
20335#
20336_chem_comp.id NLQ
20337_chem_comp.name N~2~-ACETYL-L-GLUTAMINE
20338_chem_comp.type "L-PEPTIDE LINKING"
20339_chem_comp.pdbx_type ATOMP
20340_chem_comp.formula "C7 H12 N2 O4"
20341_chem_comp.mon_nstd_parent_comp_id GLN
20342_chem_comp.pdbx_synonyms N-ACETYL-L-GLUTAMINE
20343_chem_comp.pdbx_formal_charge 0
20344_chem_comp.pdbx_initial_date 2004-10-12
20345_chem_comp.pdbx_modified_date 2020-06-17
20346_chem_comp.pdbx_ambiguous_flag N
20347_chem_comp.pdbx_release_status REL
20348_chem_comp.pdbx_replaced_by ?
20349_chem_comp.pdbx_replaces ?
20350_chem_comp.formula_weight 188.181
20351_chem_comp.one_letter_code Q
20352_chem_comp.three_letter_code NLQ
20353_chem_comp.pdbx_model_coordinates_details ?
20354_chem_comp.pdbx_model_coordinates_missing_flag N
20355_chem_comp.pdbx_ideal_coordinates_details ?
20356_chem_comp.pdbx_ideal_coordinates_missing_flag N
20357_chem_comp.pdbx_model_coordinates_db_code 1XPY
20358_chem_comp.pdbx_subcomponent_list ?
20359_chem_comp.pdbx_processing_site RCSB
20360#
20361loop_
20362_chem_comp_atom.comp_id
20363_chem_comp_atom.atom_id
20364_chem_comp_atom.alt_atom_id
20365_chem_comp_atom.type_symbol
20366_chem_comp_atom.charge
20367_chem_comp_atom.pdbx_align
20368_chem_comp_atom.pdbx_aromatic_flag
20369_chem_comp_atom.pdbx_leaving_atom_flag
20370_chem_comp_atom.pdbx_stereo_config
20371_chem_comp_atom.model_Cartn_x
20372_chem_comp_atom.model_Cartn_y
20373_chem_comp_atom.model_Cartn_z
20374_chem_comp_atom.pdbx_model_Cartn_x_ideal
20375_chem_comp_atom.pdbx_model_Cartn_y_ideal
20376_chem_comp_atom.pdbx_model_Cartn_z_ideal
20377_chem_comp_atom.pdbx_component_atom_id
20378_chem_comp_atom.pdbx_component_comp_id
20379_chem_comp_atom.pdbx_ordinal
20380NLQ OXT O O 0 1 N Y N 60.549 27.268 32.460 -1.789 1.182 -1.941 OXT NLQ 1
20381NLQ C C C 0 1 N N N 60.562 26.461 31.492 -1.650 -0.035 -1.394 C NLQ 2
20382NLQ O OXT O 0 1 N N N 60.717 26.802 30.294 -2.498 -0.878 -1.572 O NLQ 3
20383NLQ CA CA C 0 1 N N S 60.435 24.991 31.786 -0.437 -0.352 -0.558 CA NLQ 4
20384NLQ N N N 0 1 N N N 59.581 24.228 30.862 0.701 0.437 -1.032 N NLQ 5
20385NLQ C6 C6 C 0 1 N N N 58.496 24.824 30.109 1.512 -0.055 -1.989 C6 NLQ 6
20386NLQ O4 O4 O 0 1 N N N 57.572 25.358 31.033 1.297 -1.153 -2.458 O4 NLQ 7
20387NLQ C7 C7 C 0 1 N N N 57.818 23.789 29.225 2.684 0.756 -2.477 C7 NLQ 8
20388NLQ CB CB C 0 1 N N N 61.868 24.468 31.717 -0.722 -0.008 0.905 CB NLQ 9
20389NLQ CG CG C 0 1 N N N 62.595 24.386 33.051 0.508 -0.329 1.754 CG NLQ 10
20390NLQ CD CD C 0 1 N N N 62.744 22.907 33.366 0.227 0.008 3.195 CD NLQ 11
20391NLQ NE2 NE2 N 0 1 N N N 61.462 22.390 32.944 1.175 -0.192 4.132 NE2 NLQ 12
20392NLQ OE1 OE1 O 0 1 N N N 63.790 22.288 32.625 -0.851 0.462 3.512 OE1 NLQ 13
20393NLQ HO HO H 0 1 N N N 60.432 27.010 33.367 -2.568 1.385 -2.478 HO NLQ 14
20394NLQ HA HA H 0 1 N N N 59.932 24.859 32.773 -0.204 -1.413 -0.643 HA NLQ 15
20395NLQ H HN H 0 1 N N N 59.751 23.230 30.736 0.873 1.315 -0.656 H NLQ 16
20396NLQ H71 1H7 H 0 1 N N N 57.475 22.906 29.813 3.218 0.198 -3.245 H71 NLQ 17
20397NLQ H72 2H7 H 0 1 N N N 56.983 24.248 28.646 2.325 1.697 -2.894 H72 NLQ 18
20398NLQ H73 3H7 H 0 1 N N N 58.549 23.274 28.558 3.355 0.961 -1.643 H73 NLQ 19
20399NLQ HB2 1HB H 0 1 N N N 62.462 25.074 30.994 -1.570 -0.596 1.257 HB2 NLQ 20
20400NLQ HB3 2HB H 0 1 N N N 61.890 23.477 31.207 -0.956 1.052 0.990 HB3 NLQ 21
20401NLQ HG2 1HG H 0 1 N N N 62.096 24.964 33.864 1.356 0.257 1.401 HG2 NLQ 22
20402NLQ HG3 2HG H 0 1 N N N 63.562 24.941 33.063 0.741 -1.391 1.668 HG3 NLQ 23
20403NLQ HE21 1HE2 H 0 0 N N N 61.562 21.397 33.156 0.994 0.025 5.059 HE21 NLQ 24
20404NLQ HE22 2HE2 H 0 0 N N N 60.713 22.834 33.475 2.038 -0.555 3.878 HE22 NLQ 25
20405#
20406loop_
20407_chem_comp_bond.comp_id
20408_chem_comp_bond.atom_id_1
20409_chem_comp_bond.atom_id_2
20410_chem_comp_bond.value_order
20411_chem_comp_bond.pdbx_aromatic_flag
20412_chem_comp_bond.pdbx_stereo_config
20413_chem_comp_bond.pdbx_ordinal
20414NLQ OXT C SING N N 1
20415NLQ OXT HO SING N N 2
20416NLQ C O DOUB N N 3
20417NLQ C CA SING N N 4
20418NLQ CA N SING N N 5
20419NLQ CA CB SING N N 6
20420NLQ CA HA SING N N 7
20421NLQ N C6 SING N N 8
20422NLQ N H SING N N 9
20423NLQ C6 O4 DOUB N N 10
20424NLQ C6 C7 SING N N 11
20425NLQ C7 H71 SING N N 12
20426NLQ C7 H72 SING N N 13
20427NLQ C7 H73 SING N N 14
20428NLQ CB CG SING N N 15
20429NLQ CB HB2 SING N N 16
20430NLQ CB HB3 SING N N 17
20431NLQ CG CD SING N N 18
20432NLQ CG HG2 SING N N 19
20433NLQ CG HG3 SING N N 20
20434NLQ CD NE2 SING N N 21
20435NLQ CD OE1 DOUB N N 22
20436NLQ NE2 HE21 SING N N 23
20437NLQ NE2 HE22 SING N N 24
20438#
20439loop_
20440_pdbx_chem_comp_descriptor.comp_id
20441_pdbx_chem_comp_descriptor.type
20442_pdbx_chem_comp_descriptor.program
20443_pdbx_chem_comp_descriptor.program_version
20444_pdbx_chem_comp_descriptor.descriptor
20445NLQ SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCC(=O)N)C"
20446NLQ SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCC(N)=O)C(O)=O"
20447NLQ SMILES CACTVS 3.341 "CC(=O)N[CH](CCC(N)=O)C(O)=O"
20448NLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCC(=O)N)C(=O)O"
20449NLQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCC(=O)N)C(=O)O"
20450NLQ InChI InChI 1.03 "InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1"
20451NLQ InChIKey InChI 1.03 KSMRODHGGIIXDV-YFKPBYRVSA-N
20452#
20453loop_
20454_pdbx_chem_comp_identifier.comp_id
20455_pdbx_chem_comp_identifier.type
20456_pdbx_chem_comp_identifier.program
20457_pdbx_chem_comp_identifier.program_version
20458_pdbx_chem_comp_identifier.identifier
20459NLQ "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-acetyl-L-glutamine
20460NLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-amino-5-oxo-pentanoic acid"
20461#
20462loop_
20463_pdbx_chem_comp_audit.comp_id
20464_pdbx_chem_comp_audit.action_type
20465_pdbx_chem_comp_audit.date
20466_pdbx_chem_comp_audit.processing_site
20467NLQ "Create component" 2004-10-12 RCSB
20468NLQ "Modify descriptor" 2011-06-04 RCSB
20469NLQ "Modify synonyms" 2020-06-05 PDBE
20470#
20471
20472
20473data_FCA
20474#
20475_chem_comp.id FCA
20476_chem_comp.name ALPHA-D-FUCOSE
20477_chem_comp.type "D-saccharide, alpha linking"
20478_chem_comp.pdbx_type ATOMS
20479_chem_comp.formula "C6 H12 O5"
20480_chem_comp.mon_nstd_parent_comp_id ?
20481_chem_comp.pdbx_synonyms ?
20482_chem_comp.pdbx_formal_charge 0
20483_chem_comp.pdbx_initial_date 1999-07-08
20484_chem_comp.pdbx_modified_date 2019-12-09
20485_chem_comp.pdbx_ambiguous_flag N
20486_chem_comp.pdbx_release_status REL
20487_chem_comp.pdbx_replaced_by ?
20488_chem_comp.pdbx_replaces ?
20489_chem_comp.formula_weight 164.156
20490_chem_comp.one_letter_code ?
20491_chem_comp.three_letter_code FCA
20492_chem_comp.pdbx_model_coordinates_details ?
20493_chem_comp.pdbx_model_coordinates_missing_flag N
20494_chem_comp.pdbx_ideal_coordinates_details ?
20495_chem_comp.pdbx_ideal_coordinates_missing_flag N
20496_chem_comp.pdbx_model_coordinates_db_code 1ABF
20497_chem_comp.pdbx_subcomponent_list ?
20498_chem_comp.pdbx_processing_site RCSB
20499#
20500loop_
20501_chem_comp_atom.comp_id
20502_chem_comp_atom.atom_id
20503_chem_comp_atom.alt_atom_id
20504_chem_comp_atom.type_symbol
20505_chem_comp_atom.charge
20506_chem_comp_atom.pdbx_align
20507_chem_comp_atom.pdbx_aromatic_flag
20508_chem_comp_atom.pdbx_leaving_atom_flag
20509_chem_comp_atom.pdbx_stereo_config
20510_chem_comp_atom.model_Cartn_x
20511_chem_comp_atom.model_Cartn_y
20512_chem_comp_atom.model_Cartn_z
20513_chem_comp_atom.pdbx_model_Cartn_x_ideal
20514_chem_comp_atom.pdbx_model_Cartn_y_ideal
20515_chem_comp_atom.pdbx_model_Cartn_z_ideal
20516_chem_comp_atom.pdbx_component_atom_id
20517_chem_comp_atom.pdbx_component_comp_id
20518_chem_comp_atom.pdbx_ordinal
20519FCA C1 C1 C 0 1 N N S 14.220 56.953 55.173 1.410 -0.468 -0.410 C1 FCA 1
20520FCA C2 C2 C 0 1 N N R 12.784 57.219 54.807 0.120 -0.513 -1.233 C2 FCA 2
20521FCA C3 C3 C 0 1 N N S 12.273 56.271 53.780 -0.831 0.576 -0.728 C3 FCA 3
20522FCA C4 C4 C 0 1 N N R 13.122 56.443 52.526 -1.016 0.402 0.783 C4 FCA 4
20523FCA C5 C5 C 0 1 N N R 14.603 56.178 52.877 0.359 0.379 1.454 C5 FCA 5
20524FCA C6 C6 C 0 1 N N N 15.606 56.429 51.764 0.185 0.241 2.967 C6 FCA 6
20525FCA O1 O1 O 0 1 N Y N 14.403 55.718 55.733 2.007 0.823 -0.535 O1 FCA 7
20526FCA O2 O2 O 0 1 N N N 11.952 57.262 56.060 0.424 -0.284 -2.610 O2 FCA 8
20527FCA O3 O3 O 0 1 N N N 10.870 56.530 53.492 -2.094 0.452 -1.385 O3 FCA 9
20528FCA O4 O4 O 0 1 N N N 12.972 57.772 51.989 -1.700 -0.824 1.044 O4 FCA 10
20529FCA O5 O5 O 0 1 N N N 15.019 57.054 53.912 1.116 -0.724 0.961 O5 FCA 11
20530FCA H1 H1 H 0 1 N N N 14.543 57.697 55.937 2.101 -1.225 -0.780 H1 FCA 12
20531FCA H2 H2 H 0 1 N N N 12.710 58.217 54.316 -0.350 -1.489 -1.121 H2 FCA 13
20532FCA H3 H3 H 0 1 N N N 12.344 55.222 54.153 -0.406 1.558 -0.935 H3 FCA 14
20533FCA H4 H4 H 0 1 N N N 12.782 55.715 51.752 -1.598 1.235 1.178 H4 FCA 15
20534FCA H5 H5 H 0 1 N N N 14.608 55.094 53.138 0.886 1.307 1.232 H5 FCA 16
20535FCA H61 1H6 H 0 1 N N N 16.674 56.237 52.017 1.164 0.226 3.446 H61 FCA 17
20536FCA H62 2H6 H 0 1 N N N 15.321 55.843 50.858 -0.391 1.085 3.345 H62 FCA 18
20537FCA H63 3H6 H 0 1 N N N 15.489 57.467 51.376 -0.341 -0.686 3.190 H63 FCA 19
20538FCA HO1 HO1 H 0 1 N Y N 15.309 55.550 55.963 2.818 0.808 -0.008 HO1 FCA 20
20539FCA HO2 HO2 H 0 1 N Y N 11.045 57.429 55.829 1.029 -0.986 -2.884 HO2 FCA 21
20540FCA HO3 HO3 H 0 1 N Y N 10.543 55.924 52.836 -1.928 0.555 -2.332 HO3 FCA 22
20541FCA HO4 HO4 H 0 1 N Y N 13.501 57.879 51.207 -1.794 -0.893 2.004 HO4 FCA 23
20542#
20543loop_
20544_chem_comp_bond.comp_id
20545_chem_comp_bond.atom_id_1
20546_chem_comp_bond.atom_id_2
20547_chem_comp_bond.value_order
20548_chem_comp_bond.pdbx_aromatic_flag
20549_chem_comp_bond.pdbx_stereo_config
20550_chem_comp_bond.pdbx_ordinal
20551FCA C1 C2 SING N N 1
20552FCA C1 O1 SING N N 2
20553FCA C1 O5 SING N N 3
20554FCA C1 H1 SING N N 4
20555FCA C2 C3 SING N N 5
20556FCA C2 O2 SING N N 6
20557FCA C2 H2 SING N N 7
20558FCA C3 C4 SING N N 8
20559FCA C3 O3 SING N N 9
20560FCA C3 H3 SING N N 10
20561FCA C4 C5 SING N N 11
20562FCA C4 O4 SING N N 12
20563FCA C4 H4 SING N N 13
20564FCA C5 C6 SING N N 14
20565FCA C5 O5 SING N N 15
20566FCA C5 H5 SING N N 16
20567FCA C6 H61 SING N N 17
20568FCA C6 H62 SING N N 18
20569FCA C6 H63 SING N N 19
20570FCA O1 HO1 SING N N 20
20571FCA O2 HO2 SING N N 21
20572FCA O3 HO3 SING N N 22
20573FCA O4 HO4 SING N N 23
20574#
20575loop_
20576_pdbx_chem_comp_descriptor.comp_id
20577_pdbx_chem_comp_descriptor.type
20578_pdbx_chem_comp_descriptor.program
20579_pdbx_chem_comp_descriptor.program_version
20580_pdbx_chem_comp_descriptor.descriptor
20581FCA SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C"
20582FCA SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O"
20583FCA SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
20584FCA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O"
20585FCA SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)O"
20586FCA InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1"
20587FCA InChIKey InChI 1.03 SHZGCJCMOBCMKK-PHYPRBDBSA-N
20588#
20589loop_
20590_pdbx_chem_comp_identifier.comp_id
20591_pdbx_chem_comp_identifier.type
20592_pdbx_chem_comp_identifier.program
20593_pdbx_chem_comp_identifier.program_version
20594_pdbx_chem_comp_identifier.identifier
20595FCA "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-alpha-D-galactopyranose
20596FCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol"
20597FCA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFucpa
20598FCA "COMMON NAME" GMML 1.0 a-D-fucopyranose
20599FCA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Fucp
20600FCA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fuc
20601#
20602loop_
20603_pdbx_chem_comp_feature.comp_id
20604_pdbx_chem_comp_feature.source
20605_pdbx_chem_comp_feature.type
20606_pdbx_chem_comp_feature.value
20607FCA PDB "CARBOHYDRATE ISOMER" D
20608FCA PDB "CARBOHYDRATE RING" pyranose
20609FCA PDB "CARBOHYDRATE ANOMER" alpha
20610#
20611loop_
20612_pdbx_chem_comp_audit.comp_id
20613_pdbx_chem_comp_audit.action_type
20614_pdbx_chem_comp_audit.date
20615_pdbx_chem_comp_audit.processing_site
20616FCA "Create component" 1999-07-08 RCSB
20617FCA "Modify descriptor" 2011-06-04 RCSB
20618FCA "Other modification" 2019-08-12 RCSB
20619FCA "Other modification" 2019-12-19 RCSB
20620#
20621
20622
20623data_GLY_LEO2
20624#
20625_chem_comp.id GLY_LEO2
20626_chem_comp.name "L-GLYCINE C-TERMINAL DEPROTONATED FRAGMENT"
20627_chem_comp.type "L-PEPTIDE LINKING"
20628_chem_comp.pdbx_type ATOMP
20629_chem_comp.formula "C2 H3 N O2"
20630_chem_comp.mon_nstd_parent_comp_id GLY
20631_chem_comp.pdbx_synonyms ?
20632_chem_comp.pdbx_formal_charge -2
20633_chem_comp.pdbx_initial_date 2006-12-20
20634_chem_comp.pdbx_modified_date 2008-04-15
20635_chem_comp.pdbx_ambiguous_flag N
20636_chem_comp.pdbx_release_status REL
20637_chem_comp.pdbx_replaced_by ?
20638_chem_comp.pdbx_replaces ?
20639_chem_comp.formula_weight 73.051
20640_chem_comp.one_letter_code G
20641_chem_comp.three_letter_code GLY
20642_chem_comp.pdbx_model_coordinates_details ?
20643_chem_comp.pdbx_model_coordinates_missing_flag N
20644_chem_comp.pdbx_ideal_coordinates_details Corina
20645_chem_comp.pdbx_ideal_coordinates_missing_flag N
20646_chem_comp.pdbx_model_coordinates_db_code ?
20647_chem_comp.pdbx_processing_site ?
20648#
20649loop_
20650_chem_comp_atom.comp_id
20651_chem_comp_atom.atom_id
20652_chem_comp_atom.alt_atom_id
20653_chem_comp_atom.type_symbol
20654_chem_comp_atom.charge
20655_chem_comp_atom.pdbx_align
20656_chem_comp_atom.pdbx_aromatic_flag
20657_chem_comp_atom.pdbx_leaving_atom_flag
20658_chem_comp_atom.pdbx_stereo_config
20659_chem_comp_atom.model_Cartn_x
20660_chem_comp_atom.model_Cartn_y
20661_chem_comp_atom.model_Cartn_z
20662_chem_comp_atom.pdbx_model_Cartn_x_ideal
20663_chem_comp_atom.pdbx_model_Cartn_y_ideal
20664_chem_comp_atom.pdbx_model_Cartn_z_ideal
20665_chem_comp_atom.pdbx_ordinal
20666GLY_LEO2 N N N -1 1 N N N 25.463 35.609 47.047 1.892 -0.186 0.000 1
20667GLY_LEO2 CA CA C 0 1 N N N 25.329 37.024 46.850 0.771 0.763 -0.000 2
20668GLY_LEO2 C C C 0 1 N N N 26.081 37.335 45.572 -0.531 0.004 0.000 3
20669GLY_LEO2 O O O 0 1 N N N 27.024 36.627 45.222 -0.525 -1.215 0.000 4
20670GLY_LEO2 OXT OXT O -1 1 N Y N 25.702 38.256 44.874 -1.590 0.609 -0.000 5
20671GLY_LEO2 H H H 0 1 N N N 25.494 35.150 46.159 2.776 0.299 -0.000 6
20672GLY_LEO2 HA2 1HA H 0 1 N N N 24.270 37.305 46.757 0.825 1.390 0.890 7
20673GLY_LEO2 HA3 2HA H 0 1 N N N 25.731 37.590 47.703 0.825 1.390 -0.890 8
20674#
20675loop_
20676_chem_comp_bond.comp_id
20677_chem_comp_bond.atom_id_1
20678_chem_comp_bond.atom_id_2
20679_chem_comp_bond.value_order
20680_chem_comp_bond.pdbx_aromatic_flag
20681_chem_comp_bond.pdbx_stereo_config
20682_chem_comp_bond.pdbx_ordinal
20683GLY_LEO2 N CA SING N N 1
20684GLY_LEO2 N H SING N N 2
20685GLY_LEO2 CA C SING N N 3
20686GLY_LEO2 CA HA2 SING N N 4
20687GLY_LEO2 CA HA3 SING N N 5
20688GLY_LEO2 C O DOUB N N 6
20689GLY_LEO2 C OXT SING N N 7
20690#
20691loop_
20692_pdbx_chem_comp_descriptor.comp_id
20693_pdbx_chem_comp_descriptor.type
20694_pdbx_chem_comp_descriptor.program
20695_pdbx_chem_comp_descriptor.program_version
20696_pdbx_chem_comp_descriptor.descriptor
20697GLY_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C[NH-]
20698GLY_LEO2 InChI InChI 1.01 InChI=1/C2H4NO2/c3-1-2(4)5/h3H,1H2,(H,4,5)/q-1/p-1
20699GLY_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-]CC([O-])=O
20700GLY_LEO2 SMILES CACTVS 3.341 [NH-]CC([O-])=O
20701GLY_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)[O-])[NH-]
20702GLY_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 C(C(=O)[O-])[NH-]
20703#
20704loop_
20705_pdbx_chem_comp_identifier.comp_id
20706_pdbx_chem_comp_identifier.type
20707_pdbx_chem_comp_identifier.program
20708_pdbx_chem_comp_identifier.program_version
20709_pdbx_chem_comp_identifier.identifier
20710GLY_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 azanidylacetate
20711GLY_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-azanidylethanoate
20712#
20713
20714
20715data_PT
20716#
20717_chem_comp.id PT
20718_chem_comp.name "PLATINUM (II) ION"
20719_chem_comp.type NON-POLYMER
20720_chem_comp.pdbx_type HETAI
20721_chem_comp.formula Pt
20722_chem_comp.mon_nstd_parent_comp_id ?
20723_chem_comp.pdbx_synonyms ?
20724_chem_comp.pdbx_formal_charge 2
20725_chem_comp.pdbx_initial_date 1999-07-08
20726_chem_comp.pdbx_modified_date 2011-06-04
20727_chem_comp.pdbx_ambiguous_flag N
20728_chem_comp.pdbx_release_status REL
20729_chem_comp.pdbx_replaced_by ?
20730_chem_comp.pdbx_replaces ?
20731_chem_comp.formula_weight 195.078
20732_chem_comp.one_letter_code ?
20733_chem_comp.three_letter_code PT
20734_chem_comp.pdbx_model_coordinates_details ?
20735_chem_comp.pdbx_model_coordinates_missing_flag N
20736_chem_comp.pdbx_ideal_coordinates_details ?
20737_chem_comp.pdbx_ideal_coordinates_missing_flag N
20738_chem_comp.pdbx_model_coordinates_db_code ?
20739_chem_comp.pdbx_subcomponent_list ?
20740_chem_comp.pdbx_processing_site RCSB
20741#
20742_chem_comp_atom.comp_id PT
20743_chem_comp_atom.atom_id PT
20744_chem_comp_atom.alt_atom_id PT
20745_chem_comp_atom.type_symbol PT
20746_chem_comp_atom.charge 2
20747_chem_comp_atom.pdbx_align 0
20748_chem_comp_atom.pdbx_aromatic_flag N
20749_chem_comp_atom.pdbx_leaving_atom_flag N
20750_chem_comp_atom.pdbx_stereo_config N
20751_chem_comp_atom.model_Cartn_x 0.000
20752_chem_comp_atom.model_Cartn_y 0.000
20753_chem_comp_atom.model_Cartn_z 0.000
20754_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
20755_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
20756_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
20757_chem_comp_atom.pdbx_component_atom_id PT
20758_chem_comp_atom.pdbx_component_comp_id PT
20759_chem_comp_atom.pdbx_ordinal 1
20760#
20761loop_
20762_pdbx_chem_comp_descriptor.comp_id
20763_pdbx_chem_comp_descriptor.type
20764_pdbx_chem_comp_descriptor.program
20765_pdbx_chem_comp_descriptor.program_version
20766_pdbx_chem_comp_descriptor.descriptor
20767PT SMILES ACDLabs 10.04 "[Pt+2]"
20768PT SMILES_CANONICAL CACTVS 3.341 "[Pt++]"
20769PT SMILES CACTVS 3.341 "[Pt++]"
20770PT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Pt+2]"
20771PT SMILES "OpenEye OEToolkits" 1.5.0 "[Pt+2]"
20772PT InChI InChI 1.03 InChI=1S/Pt/q+2
20773PT InChIKey InChI 1.03 HRGDZIGMBDGFTC-UHFFFAOYSA-N
20774#
20775loop_
20776_pdbx_chem_comp_identifier.comp_id
20777_pdbx_chem_comp_identifier.type
20778_pdbx_chem_comp_identifier.program
20779_pdbx_chem_comp_identifier.program_version
20780_pdbx_chem_comp_identifier.identifier
20781PT "SYSTEMATIC NAME" ACDLabs 10.04 "platinum(2+)"
20782PT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "platinum(+2) cation"
20783#
20784loop_
20785_pdbx_chem_comp_audit.comp_id
20786_pdbx_chem_comp_audit.action_type
20787_pdbx_chem_comp_audit.date
20788_pdbx_chem_comp_audit.processing_site
20789PT "Create component" 1999-07-08 RCSB
20790PT "Modify descriptor" 2011-06-04 RCSB
20791#
20792
20793
20794data_LEU_LFZW
20795#
20796_chem_comp.id LEU_LFZW
20797_chem_comp.name "L-LEUCINE FREE ZWITTERION"
20798_chem_comp.type "L-PEPTIDE LINKING"
20799_chem_comp.pdbx_type ATOMP
20800_chem_comp.formula "C6 H13 N O2"
20801_chem_comp.mon_nstd_parent_comp_id LEU
20802_chem_comp.pdbx_synonyms ?
20803_chem_comp.pdbx_formal_charge 0
20804_chem_comp.pdbx_initial_date 2006-12-20
20805_chem_comp.pdbx_modified_date 2008-04-15
20806_chem_comp.pdbx_ambiguous_flag N
20807_chem_comp.pdbx_release_status REL
20808_chem_comp.pdbx_replaced_by ?
20809_chem_comp.pdbx_replaces ?
20810_chem_comp.formula_weight 131.173
20811_chem_comp.one_letter_code L
20812_chem_comp.three_letter_code LEU
20813_chem_comp.pdbx_model_coordinates_details ?
20814_chem_comp.pdbx_model_coordinates_missing_flag N
20815_chem_comp.pdbx_ideal_coordinates_details Corina
20816_chem_comp.pdbx_ideal_coordinates_missing_flag N
20817_chem_comp.pdbx_model_coordinates_db_code ?
20818_chem_comp.pdbx_processing_site ?
20819#
20820loop_
20821_chem_comp_atom.comp_id
20822_chem_comp_atom.atom_id
20823_chem_comp_atom.alt_atom_id
20824_chem_comp_atom.type_symbol
20825_chem_comp_atom.charge
20826_chem_comp_atom.pdbx_align
20827_chem_comp_atom.pdbx_aromatic_flag
20828_chem_comp_atom.pdbx_leaving_atom_flag
20829_chem_comp_atom.pdbx_stereo_config
20830_chem_comp_atom.model_Cartn_x
20831_chem_comp_atom.model_Cartn_y
20832_chem_comp_atom.model_Cartn_z
20833_chem_comp_atom.pdbx_model_Cartn_x_ideal
20834_chem_comp_atom.pdbx_model_Cartn_y_ideal
20835_chem_comp_atom.pdbx_model_Cartn_z_ideal
20836_chem_comp_atom.pdbx_ordinal
20837LEU_LFZW N N N 1 1 N N N 16.293 15.907 52.123 0.562 1.735 0.090 1
20838LEU_LFZW CA CA C 0 1 N N S 15.121 16.772 51.804 0.505 0.292 0.358 2
20839LEU_LFZW C C C 0 1 N N N 13.865 15.975 51.517 1.835 -0.333 0.027 3
20840LEU_LFZW O O O 0 1 N N N 12.808 16.576 51.643 2.747 0.359 -0.393 4
20841LEU_LFZW CB CB C 0 1 N N N 15.395 17.657 50.575 -0.586 -0.344 -0.506 5
20842LEU_LFZW CG CG C 0 1 N N N 16.407 18.798 50.632 -1.953 0.201 -0.084 6
20843LEU_LFZW CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 -3.030 -0.339 -1.027 7
20844LEU_LFZW CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 -2.259 -0.244 1.348 8
20845LEU_LFZW OXT OXT O -1 1 N Y N 13.877 14.786 51.211 2.000 -1.532 0.180 9
20846LEU_LFZW HA HA H 0 1 N N N 14.965 17.388 52.702 0.277 0.127 1.411 10
20847LEU_LFZW HB2 1HB H 0 1 N N N 15.758 16.975 49.792 -0.407 -0.103 -1.554 11
20848LEU_LFZW HB3 2HB H 0 1 N N N 14.439 18.181 50.430 -0.570 -1.426 -0.373 12
20849LEU_LFZW HG HG H 0 1 N N N 16.152 19.612 49.937 -1.940 1.290 -0.132 13
20850LEU_LFZW HD11 1HD1 H 0 0 N N N 16.396 18.579 52.803 -3.043 -1.428 -0.979 14
20851LEU_LFZW HD12 2HD1 H 0 0 N N N 17.294 20.017 52.209 -4.003 0.049 -0.726 15
20852LEU_LFZW HD13 3HD1 H 0 0 N N N 15.498 20.012 52.199 -2.812 -0.022 -2.047 16
20853LEU_LFZW HD21 1HD2 H 0 0 N N N 17.818 18.116 49.118 -2.272 -1.332 1.395 17
20854LEU_LFZW HD22 2HD2 H 0 0 N N N 18.576 18.956 50.513 -1.492 0.141 2.020 18
20855LEU_LFZW HD23 3HD2 H 0 0 N N N 17.965 17.277 50.699 -3.232 0.144 1.648 19
20856LEU_LFZW H1 H1 H 0 1 N N N 16.803 15.713 51.285 0.773 1.888 -0.885 20
20857LEU_LFZW H2 H2 H 0 1 N N N 16.888 16.379 52.774 -0.329 2.154 0.311 21
20858LEU_LFZW H3 H3 H 0 1 N N N 15.974 15.049 52.525 1.282 2.155 0.659 22
20859#
20860loop_
20861_chem_comp_bond.comp_id
20862_chem_comp_bond.atom_id_1
20863_chem_comp_bond.atom_id_2
20864_chem_comp_bond.value_order
20865_chem_comp_bond.pdbx_aromatic_flag
20866_chem_comp_bond.pdbx_stereo_config
20867_chem_comp_bond.pdbx_ordinal
20868LEU_LFZW N CA SING N N 1
20869LEU_LFZW CA C SING N N 2
20870LEU_LFZW CA CB SING N N 3
20871LEU_LFZW CA HA SING N N 4
20872LEU_LFZW C O DOUB N N 5
20873LEU_LFZW C OXT SING N N 6
20874LEU_LFZW CB CG SING N N 7
20875LEU_LFZW CB HB2 SING N N 8
20876LEU_LFZW CB HB3 SING N N 9
20877LEU_LFZW CG CD1 SING N N 10
20878LEU_LFZW CG CD2 SING N N 11
20879LEU_LFZW CG HG SING N N 12
20880LEU_LFZW CD1 HD11 SING N N 13
20881LEU_LFZW CD1 HD12 SING N N 14
20882LEU_LFZW CD1 HD13 SING N N 15
20883LEU_LFZW CD2 HD21 SING N N 16
20884LEU_LFZW CD2 HD22 SING N N 17
20885LEU_LFZW CD2 HD23 SING N N 18
20886LEU_LFZW H1 N SING N N 19
20887LEU_LFZW H2 N SING N N 20
20888LEU_LFZW H3 N SING N N 21
20889#
20890loop_
20891_pdbx_chem_comp_descriptor.comp_id
20892_pdbx_chem_comp_descriptor.type
20893_pdbx_chem_comp_descriptor.program
20894_pdbx_chem_comp_descriptor.program_version
20895_pdbx_chem_comp_descriptor.descriptor
20896LEU_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])CC(C)C
20897LEU_LFZW InChI InChI 1.01 InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
20898LEU_LFZW SMILES_CANONICAL CACTVS 3.341 CC(C)C[C@H]([NH3+])C([O-])=O
20899LEU_LFZW SMILES CACTVS 3.341 CC(C)C[CH]([NH3+])C([O-])=O
20900LEU_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)[O-])[NH3+]
20901LEU_LFZW SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)[O-])[NH3+]
20902#
20903loop_
20904_pdbx_chem_comp_identifier.comp_id
20905_pdbx_chem_comp_identifier.type
20906_pdbx_chem_comp_identifier.program
20907_pdbx_chem_comp_identifier.program_version
20908_pdbx_chem_comp_identifier.identifier
20909LEU_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-4-methylpentanoate
20910LEU_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-4-methyl-pentanoate
20911#
20912
20913
20914data_XYZ
20915#
20916_chem_comp.id XYZ
20917_chem_comp.name BETA-D-XYLOFURANOSE
20918_chem_comp.type "D-saccharide, beta linking"
20919_chem_comp.pdbx_type ATOMS
20920_chem_comp.formula "C5 H10 O5"
20921_chem_comp.mon_nstd_parent_comp_id ?
20922_chem_comp.pdbx_synonyms ?
20923_chem_comp.pdbx_formal_charge 0
20924_chem_comp.pdbx_initial_date 2004-06-10
20925_chem_comp.pdbx_modified_date 2019-12-09
20926_chem_comp.pdbx_ambiguous_flag N
20927_chem_comp.pdbx_release_status REL
20928_chem_comp.pdbx_replaced_by ?
20929_chem_comp.pdbx_replaces ?
20930_chem_comp.formula_weight 150.130
20931_chem_comp.one_letter_code ?
20932_chem_comp.three_letter_code XYZ
20933_chem_comp.pdbx_model_coordinates_details ?
20934_chem_comp.pdbx_model_coordinates_missing_flag N
20935_chem_comp.pdbx_ideal_coordinates_details ?
20936_chem_comp.pdbx_ideal_coordinates_missing_flag N
20937_chem_comp.pdbx_model_coordinates_db_code 1W0Q
20938_chem_comp.pdbx_subcomponent_list ?
20939_chem_comp.pdbx_processing_site RCSB
20940#
20941loop_
20942_chem_comp_atom.comp_id
20943_chem_comp_atom.atom_id
20944_chem_comp_atom.alt_atom_id
20945_chem_comp_atom.type_symbol
20946_chem_comp_atom.charge
20947_chem_comp_atom.pdbx_align
20948_chem_comp_atom.pdbx_aromatic_flag
20949_chem_comp_atom.pdbx_leaving_atom_flag
20950_chem_comp_atom.pdbx_stereo_config
20951_chem_comp_atom.model_Cartn_x
20952_chem_comp_atom.model_Cartn_y
20953_chem_comp_atom.model_Cartn_z
20954_chem_comp_atom.pdbx_model_Cartn_x_ideal
20955_chem_comp_atom.pdbx_model_Cartn_y_ideal
20956_chem_comp_atom.pdbx_model_Cartn_z_ideal
20957_chem_comp_atom.pdbx_component_atom_id
20958_chem_comp_atom.pdbx_component_comp_id
20959_chem_comp_atom.pdbx_ordinal
20960XYZ C4 C4 C 0 1 N N R 11.700 -18.178 4.800 0.854 -0.125 0.500 C4 XYZ 1
20961XYZ O O O 0 1 N N N 12.486 -18.199 3.597 0.278 1.114 0.034 O XYZ 2
20962XYZ C1 C1 C 0 1 N N R 12.751 -19.561 3.214 -1.148 0.991 0.169 C1 XYZ 3
20963XYZ C2 C2 C 0 1 N N R 12.128 -20.456 4.317 -1.488 -0.510 0.085 C2 XYZ 4
20964XYZ O2 O2 O 0 1 N N N 10.826 -20.912 3.933 -2.148 -0.941 1.277 O2 XYZ 5
20965XYZ C3 C3 C 0 1 N N R 12.009 -19.510 5.505 -0.110 -1.206 -0.052 C3 XYZ 6
20966XYZ O3 O3 O 0 1 N N N 13.271 -19.465 6.169 0.182 -1.495 -1.421 O3 XYZ 7
20967XYZ C5 C5 C 0 1 N N N 12.007 -16.896 5.589 2.260 -0.314 -0.073 C5 XYZ 8
20968XYZ O5 O5 O 0 1 N N N 11.223 -16.840 6.781 3.142 0.653 0.501 O5 XYZ 9
20969XYZ O1 O1 O 0 1 N Y N 13.845 -19.749 3.106 -1.799 1.699 -0.888 O1 XYZ 10
20970XYZ H4 H4 H 0 1 N N N 10.612 -18.125 4.645 0.878 -0.152 1.589 H4 XYZ 11
20971XYZ H1 H1 H 0 1 N N N 12.310 -19.785 2.231 -1.465 1.389 1.133 H1 XYZ 12
20972XYZ H2 H2 H 0 1 N N N 12.727 -21.356 4.521 -2.108 -0.713 -0.788 H2 XYZ 13
20973XYZ HO2 HO2 H 0 1 N Y N 10.284 -21.013 4.707 -2.969 -0.434 1.340 HO2 XYZ 14
20974XYZ H3 H3 H 0 1 N N N 11.261 -19.781 6.264 -0.070 -2.113 0.551 H3 XYZ 15
20975XYZ HO3 HO3 H 0 1 N Y N 13.968 -19.455 5.524 -0.506 -2.098 -1.732 HO3 XYZ 16
20976XYZ H51 1H5 H 0 1 N N N 11.763 -16.026 4.962 2.233 -0.183 -1.155 H51 XYZ 17
20977XYZ H52 2H5 H 0 1 N N N 13.073 -16.886 5.859 2.617 -1.316 0.163 H52 XYZ 18
20978XYZ H5 H5 H 0 1 N Y N 11.797 -16.828 7.538 4.015 0.500 0.114 H5 XYZ 19
20979XYZ HO1 HO1 H 0 1 N Y N 14.068 -19.802 2.184 -1.548 2.628 -0.798 HO1 XYZ 20
20980#
20981loop_
20982_chem_comp_bond.comp_id
20983_chem_comp_bond.atom_id_1
20984_chem_comp_bond.atom_id_2
20985_chem_comp_bond.value_order
20986_chem_comp_bond.pdbx_aromatic_flag
20987_chem_comp_bond.pdbx_stereo_config
20988_chem_comp_bond.pdbx_ordinal
20989XYZ C4 O SING N N 1
20990XYZ C4 C3 SING N N 2
20991XYZ C4 C5 SING N N 3
20992XYZ C4 H4 SING N N 4
20993XYZ O C1 SING N N 5
20994XYZ C1 C2 SING N N 6
20995XYZ C1 O1 SING N N 7
20996XYZ C1 H1 SING N N 8
20997XYZ C2 O2 SING N N 9
20998XYZ C2 C3 SING N N 10
20999XYZ C2 H2 SING N N 11
21000XYZ O2 HO2 SING N N 12
21001XYZ C3 O3 SING N N 13
21002XYZ C3 H3 SING N N 14
21003XYZ O3 HO3 SING N N 15
21004XYZ C5 O5 SING N N 16
21005XYZ C5 H51 SING N N 17
21006XYZ C5 H52 SING N N 18
21007XYZ O5 H5 SING N N 19
21008XYZ O1 HO1 SING N N 20
21009#
21010loop_
21011_pdbx_chem_comp_descriptor.comp_id
21012_pdbx_chem_comp_descriptor.type
21013_pdbx_chem_comp_descriptor.program
21014_pdbx_chem_comp_descriptor.program_version
21015_pdbx_chem_comp_descriptor.descriptor
21016XYZ SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
21017XYZ SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O"
21018XYZ SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
21019XYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O"
21020XYZ SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
21021XYZ InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5-/m1/s1"
21022XYZ InChIKey InChI 1.03 HMFHBZSHGGEWLO-KKQCNMDGSA-N
21023#
21024loop_
21025_pdbx_chem_comp_identifier.comp_id
21026_pdbx_chem_comp_identifier.type
21027_pdbx_chem_comp_identifier.program
21028_pdbx_chem_comp_identifier.program_version
21029_pdbx_chem_comp_identifier.identifier
21030XYZ "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-xylofuranose
21031XYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"
21032XYZ "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylfb
21033XYZ "COMMON NAME" GMML 1.0 b-D-xylofuranose
21034XYZ "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Xylf
21035XYZ "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
21036#
21037loop_
21038_pdbx_chem_comp_feature.comp_id
21039_pdbx_chem_comp_feature.source
21040_pdbx_chem_comp_feature.type
21041_pdbx_chem_comp_feature.value
21042XYZ PDB "CARBOHYDRATE ISOMER" D
21043XYZ PDB "CARBOHYDRATE RING" furanose
21044XYZ PDB "CARBOHYDRATE ANOMER" beta
21045#
21046loop_
21047_pdbx_chem_comp_audit.comp_id
21048_pdbx_chem_comp_audit.action_type
21049_pdbx_chem_comp_audit.date
21050_pdbx_chem_comp_audit.processing_site
21051XYZ "Create component" 2004-06-10 RCSB
21052XYZ "Modify descriptor" 2011-06-04 RCSB
21053XYZ "Other modification" 2019-08-12 RCSB
21054XYZ "Other modification" 2019-12-19 RCSB
21055#
21056
21057
21058data_NGA
21059#
21060_chem_comp.id NGA
21061_chem_comp.name N-ACETYL-D-GALACTOSAMINE
21062_chem_comp.type "D-saccharide, beta linking"
21063_chem_comp.pdbx_type ATOMS
21064_chem_comp.formula "C8 H15 N O6"
21065_chem_comp.mon_nstd_parent_comp_id ?
21066_chem_comp.pdbx_synonyms ?
21067_chem_comp.pdbx_formal_charge 0
21068_chem_comp.pdbx_initial_date 1999-07-08
21069_chem_comp.pdbx_modified_date 2019-12-09
21070_chem_comp.pdbx_ambiguous_flag N
21071_chem_comp.pdbx_release_status REL
21072_chem_comp.pdbx_replaced_by ?
21073_chem_comp.pdbx_replaces ?
21074_chem_comp.formula_weight 221.208
21075_chem_comp.one_letter_code ?
21076_chem_comp.three_letter_code NGA
21077_chem_comp.pdbx_model_coordinates_details ?
21078_chem_comp.pdbx_model_coordinates_missing_flag N
21079_chem_comp.pdbx_ideal_coordinates_details Corina
21080_chem_comp.pdbx_ideal_coordinates_missing_flag N
21081_chem_comp.pdbx_model_coordinates_db_code 3CHB
21082_chem_comp.pdbx_subcomponent_list ?
21083_chem_comp.pdbx_processing_site RCSB
21084#
21085loop_
21086_chem_comp_atom.comp_id
21087_chem_comp_atom.atom_id
21088_chem_comp_atom.alt_atom_id
21089_chem_comp_atom.type_symbol
21090_chem_comp_atom.charge
21091_chem_comp_atom.pdbx_align
21092_chem_comp_atom.pdbx_aromatic_flag
21093_chem_comp_atom.pdbx_leaving_atom_flag
21094_chem_comp_atom.pdbx_stereo_config
21095_chem_comp_atom.model_Cartn_x
21096_chem_comp_atom.model_Cartn_y
21097_chem_comp_atom.model_Cartn_z
21098_chem_comp_atom.pdbx_model_Cartn_x_ideal
21099_chem_comp_atom.pdbx_model_Cartn_y_ideal
21100_chem_comp_atom.pdbx_model_Cartn_z_ideal
21101_chem_comp_atom.pdbx_component_atom_id
21102_chem_comp_atom.pdbx_component_comp_id
21103_chem_comp_atom.pdbx_ordinal
21104NGA C1 C1 C 0 1 N N R -12.079 20.898 -1.919 0.071 1.072 -0.412 C1 NGA 1
21105NGA C2 C2 C 0 1 N N R -11.844 19.742 -0.936 0.740 -0.250 -0.029 C2 NGA 2
21106NGA C3 C3 C 0 1 N N R -10.967 20.217 0.174 -0.079 -1.412 -0.601 C3 NGA 3
21107NGA C4 C4 C 0 1 N N R -9.669 20.856 -0.340 -1.516 -1.316 -0.080 C4 NGA 4
21108NGA C5 C5 C 0 1 N N R -10.072 21.968 -1.280 -2.098 0.048 -0.461 C5 NGA 5
21109NGA C6 C6 C 0 1 N N N -8.975 22.914 -1.693 -3.512 0.176 0.108 C6 NGA 6
21110NGA C7 C7 C 0 1 N N N -13.368 17.886 -0.720 3.116 0.273 0.101 C7 NGA 7
21111NGA C8 C8 C 0 1 N N N -14.811 17.468 -0.421 4.512 0.232 -0.465 C8 NGA 8
21112NGA N2 N2 N 0 1 N N N -13.146 19.205 -0.610 2.097 -0.290 -0.578 N2 NGA 9
21113NGA O1 O1 O 0 1 N Y N -12.834 20.294 -2.960 0.797 2.158 0.166 O1 NGA 10
21114NGA O3 O3 O 0 1 N N N -10.588 19.109 0.990 0.498 -2.652 -0.187 O3 NGA 11
21115NGA O4 O4 O 0 1 N N N -8.909 19.857 -0.976 -1.519 -1.456 1.342 O4 NGA 12
21116NGA O5 O5 O 0 1 N N N -10.831 21.434 -2.362 -1.273 1.084 0.076 O5 NGA 13
21117NGA O6 O6 O 0 1 N N N -9.573 24.131 -2.078 -4.099 1.398 -0.345 O6 NGA 14
21118NGA O7 O7 O 0 1 N N N -12.407 17.166 -1.066 2.909 0.812 1.168 O7 NGA 15
21119NGA H1 H1 H 0 1 N N N -12.610 21.759 -1.487 0.064 1.175 -1.497 H1 NGA 16
21120NGA H2 H2 H 0 1 N N N -11.276 18.889 -1.337 0.783 -0.336 1.057 H2 NGA 17
21121NGA H3 H3 H 0 1 N N N -11.545 20.967 0.734 -0.081 -1.355 -1.689 H3 NGA 18
21122NGA H4 H4 H 0 1 N N N -9.048 21.280 0.463 -2.119 -2.106 -0.526 H4 NGA 19
21123NGA H5 H5 H 0 1 N N N -10.720 22.644 -0.704 -2.133 0.138 -1.547 H5 NGA 20
21124NGA H61 H61 H 0 1 N N N -8.287 23.083 -0.851 -4.118 -0.664 -0.231 H61 NGA 21
21125NGA H62 H62 H 0 1 N N N -8.410 22.489 -2.536 -3.468 0.176 1.196 H62 NGA 22
21126NGA H81 H81 H 0 1 N N N -14.914 16.381 -0.555 4.528 0.738 -1.430 H81 NGA 23
21127NGA H82 H82 H 0 1 N N N -15.062 17.735 0.616 5.196 0.734 0.220 H82 NGA 24
21128NGA H83 H83 H 0 1 N N N -15.493 17.988 -1.109 4.822 -0.805 -0.593 H83 NGA 25
21129NGA HN2 HN2 H 0 1 N N N -13.878 19.814 -0.304 2.262 -0.721 -1.432 HN2 NGA 26
21130NGA HO1 HO1 H 0 1 N Y N -13.031 20.942 -3.626 0.429 3.030 -0.036 HO1 NGA 27
21131NGA HO3 HO3 H 0 1 N Y N -10.030 19.412 1.697 0.029 -3.433 -0.514 HO3 NGA 28
21132NGA HO4 HO4 H 0 1 N Y N -8.100 20.233 -1.302 -2.398 -1.404 1.740 HO4 NGA 29
21133NGA HO6 HO6 H 0 1 N Y N -8.899 24.746 -2.343 -4.998 1.546 -0.022 HO6 NGA 30
21134#
21135loop_
21136_chem_comp_bond.comp_id
21137_chem_comp_bond.atom_id_1
21138_chem_comp_bond.atom_id_2
21139_chem_comp_bond.value_order
21140_chem_comp_bond.pdbx_aromatic_flag
21141_chem_comp_bond.pdbx_stereo_config
21142_chem_comp_bond.pdbx_ordinal
21143NGA C1 C2 SING N N 1
21144NGA C1 O1 SING N N 2
21145NGA C1 O5 SING N N 3
21146NGA C1 H1 SING N N 4
21147NGA C2 C3 SING N N 5
21148NGA C2 N2 SING N N 6
21149NGA C2 H2 SING N N 7
21150NGA C3 C4 SING N N 8
21151NGA C3 O3 SING N N 9
21152NGA C3 H3 SING N N 10
21153NGA C4 C5 SING N N 11
21154NGA C4 O4 SING N N 12
21155NGA C4 H4 SING N N 13
21156NGA C5 C6 SING N N 14
21157NGA C5 O5 SING N N 15
21158NGA C5 H5 SING N N 16
21159NGA C6 O6 SING N N 17
21160NGA C6 H61 SING N N 18
21161NGA C6 H62 SING N N 19
21162NGA C7 C8 SING N N 20
21163NGA C7 N2 SING N N 21
21164NGA C7 O7 DOUB N N 22
21165NGA C8 H81 SING N N 23
21166NGA C8 H82 SING N N 24
21167NGA C8 H83 SING N N 25
21168NGA N2 HN2 SING N N 26
21169NGA O1 HO1 SING N N 27
21170NGA O3 HO3 SING N N 28
21171NGA O4 HO4 SING N N 29
21172NGA O6 HO6 SING N N 30
21173#
21174loop_
21175_pdbx_chem_comp_descriptor.comp_id
21176_pdbx_chem_comp_descriptor.type
21177_pdbx_chem_comp_descriptor.program
21178_pdbx_chem_comp_descriptor.program_version
21179_pdbx_chem_comp_descriptor.descriptor
21180NGA SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
21181NGA SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O"
21182NGA SMILES CACTVS 3.352 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
21183NGA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O"
21184NGA SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
21185NGA InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1"
21186NGA InChIKey InChI 1.03 OVRNDRQMDRJTHS-JAJWTYFOSA-N
21187#
21188loop_
21189_pdbx_chem_comp_identifier.comp_id
21190_pdbx_chem_comp_identifier.type
21191_pdbx_chem_comp_identifier.program
21192_pdbx_chem_comp_identifier.program_version
21193_pdbx_chem_comp_identifier.identifier
21194NGA "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-beta-D-galactopyranose"
21195NGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide"
21196NGA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpNAcb
21197NGA "COMMON NAME" GMML 1.0 N-acetyl-b-D-galactopyranosamine
21198NGA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GalpNAc
21199NGA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalNAc
21200#
21201loop_
21202_pdbx_chem_comp_feature.comp_id
21203_pdbx_chem_comp_feature.source
21204_pdbx_chem_comp_feature.type
21205_pdbx_chem_comp_feature.value
21206NGA PDB "CARBOHYDRATE ISOMER" D
21207NGA PDB "CARBOHYDRATE RING" pyranose
21208NGA PDB "CARBOHYDRATE ANOMER" beta
21209#
21210loop_
21211_pdbx_chem_comp_audit.comp_id
21212_pdbx_chem_comp_audit.action_type
21213_pdbx_chem_comp_audit.date
21214_pdbx_chem_comp_audit.processing_site
21215NGA "Create component" 1999-07-08 RCSB
21216NGA "Modify descriptor" 2011-06-04 RCSB
21217NGA "Other modification" 2019-08-12 RCSB
21218NGA "Other modification" 2019-12-19 RCSB
21219#
21220
21221
21222data_T6T
21223#
21224_chem_comp.id T6T
21225_chem_comp.name alpha-D-tagatopyranose
21226_chem_comp.type "D-saccharide, alpha linking"
21227_chem_comp.pdbx_type ATOMS
21228_chem_comp.formula "C6 H12 O6"
21229_chem_comp.mon_nstd_parent_comp_id ?
21230_chem_comp.pdbx_synonyms ?
21231_chem_comp.pdbx_formal_charge 0
21232_chem_comp.pdbx_initial_date 2015-07-13
21233_chem_comp.pdbx_modified_date 2019-12-09
21234_chem_comp.pdbx_ambiguous_flag N
21235_chem_comp.pdbx_release_status REL
21236_chem_comp.pdbx_replaced_by ?
21237_chem_comp.pdbx_replaces ?
21238_chem_comp.formula_weight 180.156
21239_chem_comp.one_letter_code ?
21240_chem_comp.three_letter_code T6T
21241_chem_comp.pdbx_model_coordinates_details ?
21242_chem_comp.pdbx_model_coordinates_missing_flag N
21243_chem_comp.pdbx_ideal_coordinates_details Corina
21244_chem_comp.pdbx_ideal_coordinates_missing_flag N
21245_chem_comp.pdbx_model_coordinates_db_code 5CI5
21246_chem_comp.pdbx_subcomponent_list ?
21247_chem_comp.pdbx_processing_site RCSB
21248#
21249loop_
21250_chem_comp_atom.comp_id
21251_chem_comp_atom.atom_id
21252_chem_comp_atom.alt_atom_id
21253_chem_comp_atom.type_symbol
21254_chem_comp_atom.charge
21255_chem_comp_atom.pdbx_align
21256_chem_comp_atom.pdbx_aromatic_flag
21257_chem_comp_atom.pdbx_leaving_atom_flag
21258_chem_comp_atom.pdbx_stereo_config
21259_chem_comp_atom.model_Cartn_x
21260_chem_comp_atom.model_Cartn_y
21261_chem_comp_atom.model_Cartn_z
21262_chem_comp_atom.pdbx_model_Cartn_x_ideal
21263_chem_comp_atom.pdbx_model_Cartn_y_ideal
21264_chem_comp_atom.pdbx_model_Cartn_z_ideal
21265_chem_comp_atom.pdbx_component_atom_id
21266_chem_comp_atom.pdbx_component_comp_id
21267_chem_comp_atom.pdbx_ordinal
21268T6T O4 O1 O 0 1 N N N 61.534 61.291 82.766 -0.066 1.714 -1.075 O4 T6T 1
21269T6T C4 C1 C 0 1 N N S 62.540 60.797 81.888 0.000 1.117 0.221 C4 T6T 2
21270T6T C3 C2 C 0 1 N N S 63.255 61.985 81.245 -1.354 0.487 0.565 C3 T6T 3
21271T6T O3 O2 O 0 1 N N N 62.299 62.852 80.620 -2.376 1.482 0.489 O3 T6T 4
21272T6T C2 C3 C 0 1 N N R 64.021 62.713 82.328 -1.652 -0.633 -0.437 C2 T6T 5
21273T6T O2 O3 O 0 1 N N N 64.718 63.831 81.775 -2.878 -1.276 -0.084 O2 T6T 6
21274T6T C1 C4 C 0 1 N N N 64.983 61.759 83.028 -0.511 -1.653 -0.405 C1 T6T 7
21275T6T O5 O4 O 0 1 N N N 64.237 60.689 83.606 0.722 -0.997 -0.702 O5 T6T 8
21276T6T C5 C5 C 0 1 N N S 63.489 59.930 82.651 1.077 0.028 0.228 C5 T6T 9
21277T6T "O5'" O5 O 0 1 N Y N 64.393 59.293 81.740 1.179 -0.532 1.539 "O5'" T6T 10
21278T6T C6 C6 C 0 1 N N N 62.739 58.833 83.438 2.421 0.638 -0.172 C6 T6T 11
21279T6T O6 O6 O 0 1 N N N 61.912 58.054 82.654 3.426 -0.377 -0.166 O6 T6T 12
21280T6T HO4 H1 H 0 1 N Y N 61.082 60.561 83.173 -0.729 2.414 -1.152 HO4 T6T 13
21281T6T HAF H2 H 0 1 N N N 62.076 60.198 81.090 0.247 1.878 0.962 HAF T6T 14
21282T6T H3 H3 H 0 1 N N N 63.967 61.607 80.497 -1.319 0.074 1.573 H3 T6T 15
21283T6T HO3 H4 H 0 1 N Y N 62.750 63.588 80.223 -3.262 1.152 0.694 HO3 T6T 16
21284T6T H2 H5 H 0 1 N N N 63.297 63.072 83.075 -1.736 -0.212 -1.439 H2 T6T 17
21285T6T HO2 H6 H 0 1 N Y N 65.195 64.280 82.463 -3.130 -1.997 -0.677 HO2 T6T 18
21286T6T H11 H7 H 0 1 N N N 65.700 61.356 82.297 -0.454 -2.103 0.586 H11 T6T 19
21287T6T H12 H8 H 0 1 N N N 65.527 62.298 83.818 -0.698 -2.430 -1.146 H12 T6T 20
21288T6T "HO5'" H9 H 0 0 N Y N 64.996 58.742 82.225 1.844 -1.230 1.617 "HO5'" T6T 21
21289T6T H61 H10 H 0 1 N N N 63.483 58.178 83.915 2.343 1.066 -1.172 H61 T6T 22
21290T6T H62 H11 H 0 1 N N N 62.127 59.318 84.213 2.691 1.421 0.537 H62 T6T 23
21291T6T HO6 H12 H 0 1 N Y N 61.483 57.402 83.196 4.307 -0.062 -0.411 HO6 T6T 24
21292#
21293loop_
21294_chem_comp_bond.comp_id
21295_chem_comp_bond.atom_id_1
21296_chem_comp_bond.atom_id_2
21297_chem_comp_bond.value_order
21298_chem_comp_bond.pdbx_aromatic_flag
21299_chem_comp_bond.pdbx_stereo_config
21300_chem_comp_bond.pdbx_ordinal
21301T6T O3 C3 SING N N 1
21302T6T C3 C4 SING N N 2
21303T6T C3 C2 SING N N 3
21304T6T "O5'" C5 SING N N 4
21305T6T O2 C2 SING N N 5
21306T6T C4 C5 SING N N 6
21307T6T C4 O4 SING N N 7
21308T6T C2 C1 SING N N 8
21309T6T C5 C6 SING N N 9
21310T6T C5 O5 SING N N 10
21311T6T O6 C6 SING N N 11
21312T6T C1 O5 SING N N 12
21313T6T O4 HO4 SING N N 13
21314T6T C4 HAF SING N N 14
21315T6T C3 H3 SING N N 15
21316T6T O3 HO3 SING N N 16
21317T6T C2 H2 SING N N 17
21318T6T O2 HO2 SING N N 18
21319T6T C1 H11 SING N N 19
21320T6T C1 H12 SING N N 20
21321T6T "O5'" "HO5'" SING N N 21
21322T6T C6 H61 SING N N 22
21323T6T C6 H62 SING N N 23
21324T6T O6 HO6 SING N N 24
21325#
21326loop_
21327_pdbx_chem_comp_descriptor.comp_id
21328_pdbx_chem_comp_descriptor.type
21329_pdbx_chem_comp_descriptor.program
21330_pdbx_chem_comp_descriptor.program_version
21331_pdbx_chem_comp_descriptor.descriptor
21332T6T SMILES ACDLabs 12.01 "OC1C(OCC(C1O)O)(CO)O"
21333T6T InChI InChI 1.03 "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1"
21334T6T InChIKey InChI 1.03 LKDRXBCSQODPBY-VANKVMQKSA-N
21335T6T SMILES_CANONICAL CACTVS 3.385 "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O"
21336T6T SMILES CACTVS 3.385 "OC[C]1(O)OC[CH](O)[CH](O)[CH]1O"
21337T6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O"
21338T6T SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(O1)(CO)O)O)O)O"
21339#
21340loop_
21341_pdbx_chem_comp_identifier.comp_id
21342_pdbx_chem_comp_identifier.type
21343_pdbx_chem_comp_identifier.program
21344_pdbx_chem_comp_identifier.program_version
21345_pdbx_chem_comp_identifier.identifier
21346T6T "SYSTEMATIC NAME" ACDLabs 12.01 alpha-D-tagatopyranose
21347T6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol"
21348T6T "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DTagpa
21349T6T "COMMON NAME" GMML 1.0 a-D-tagatopyranose
21350T6T "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Tagp
21351T6T "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Tag
21352#
21353loop_
21354_pdbx_chem_comp_feature.comp_id
21355_pdbx_chem_comp_feature.source
21356_pdbx_chem_comp_feature.type
21357_pdbx_chem_comp_feature.value
21358T6T PDB "CARBOHYDRATE ISOMER" D
21359T6T PDB "CARBOHYDRATE RING" pyranose
21360T6T PDB "CARBOHYDRATE ANOMER" alpha
21361#
21362loop_
21363_pdbx_chem_comp_audit.comp_id
21364_pdbx_chem_comp_audit.action_type
21365_pdbx_chem_comp_audit.date
21366_pdbx_chem_comp_audit.processing_site
21367T6T "Create component" 2015-07-13 RCSB
21368T6T "Initial release" 2015-07-22 RCSB
21369T6T "Modify atom id" 2017-11-07 RCSB
21370T6T "Other modification" 2019-08-12 RCSB
21371T6T "Other modification" 2019-12-19 RCSB
21372#
21373
21374
21375data_CTN
21376#
21377_chem_comp.id CTN
21378_chem_comp.name "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE"
21379_chem_comp.type NON-POLYMER
21380_chem_comp.pdbx_type HETAIN
21381_chem_comp.formula "C9 H13 N3 O5"
21382_chem_comp.mon_nstd_parent_comp_id ?
21383_chem_comp.pdbx_synonyms CYTIDINE
21384_chem_comp.pdbx_formal_charge 0
21385_chem_comp.pdbx_initial_date 2003-05-20
21386_chem_comp.pdbx_modified_date 2011-06-04
21387_chem_comp.pdbx_ambiguous_flag N
21388_chem_comp.pdbx_release_status REL
21389_chem_comp.pdbx_replaced_by ?
21390_chem_comp.pdbx_replaces ?
21391_chem_comp.formula_weight 243.217
21392_chem_comp.one_letter_code ?
21393_chem_comp.three_letter_code CTN
21394_chem_comp.pdbx_model_coordinates_details ?
21395_chem_comp.pdbx_model_coordinates_missing_flag N
21396_chem_comp.pdbx_ideal_coordinates_details ?
21397_chem_comp.pdbx_ideal_coordinates_missing_flag N
21398_chem_comp.pdbx_model_coordinates_db_code 1UEJ
21399_chem_comp.pdbx_subcomponent_list ?
21400_chem_comp.pdbx_processing_site RCSB
21401#
21402loop_
21403_chem_comp_atom.comp_id
21404_chem_comp_atom.atom_id
21405_chem_comp_atom.alt_atom_id
21406_chem_comp_atom.type_symbol
21407_chem_comp_atom.charge
21408_chem_comp_atom.pdbx_align
21409_chem_comp_atom.pdbx_aromatic_flag
21410_chem_comp_atom.pdbx_leaving_atom_flag
21411_chem_comp_atom.pdbx_stereo_config
21412_chem_comp_atom.model_Cartn_x
21413_chem_comp_atom.model_Cartn_y
21414_chem_comp_atom.model_Cartn_z
21415_chem_comp_atom.pdbx_model_Cartn_x_ideal
21416_chem_comp_atom.pdbx_model_Cartn_y_ideal
21417_chem_comp_atom.pdbx_model_Cartn_z_ideal
21418_chem_comp_atom.pdbx_component_atom_id
21419_chem_comp_atom.pdbx_component_comp_id
21420_chem_comp_atom.pdbx_ordinal
21421CTN "O5'" O5* O 0 1 N N N 30.431 23.205 3.011 -3.369 2.603 -0.738 "O5'" CTN 1
21422CTN "C5'" C5* C 0 1 N N N 30.158 24.290 3.863 -3.251 1.561 0.232 "C5'" CTN 2
21423CTN "C4'" C4* C 0 1 N N R 30.662 25.563 3.304 -2.460 0.395 -0.365 "C4'" CTN 3
21424CTN "O4'" O4* O 0 1 N N N 30.296 25.803 1.927 -1.093 0.789 -0.612 "O4'" CTN 4
21425CTN "C1'" C1* C 0 1 N N R 30.170 27.182 1.739 -0.348 -0.446 -0.687 "C1'" CTN 5
21426CTN N1 N1 N 0 1 Y N N 29.398 27.505 0.495 1.075 -0.199 -0.446 N1 CTN 6
21427CTN C6 C6 C 0 1 Y N N 28.172 26.889 0.173 2.003 -0.659 -1.333 C6 CTN 7
21428CTN C5 C5 C 0 1 Y N N 27.438 27.184 -0.983 3.315 -0.419 -1.102 C5 CTN 8
21429CTN C4 C4 C 0 1 Y N N 27.994 28.157 -1.837 3.686 0.292 0.058 C4 CTN 9
21430CTN N3 N3 N 0 1 Y N N 29.203 28.774 -1.536 2.748 0.720 0.893 N3 CTN 10
21431CTN C2 C2 C 0 1 Y N N 29.882 28.463 -0.410 1.461 0.481 0.649 C2 CTN 11
21432CTN O2 O2 O 0 1 N N N 30.958 29.079 -0.233 0.617 0.886 1.432 O2 CTN 12
21433CTN N4 N4 N 0 1 N N N 27.381 28.523 -2.967 5.013 0.545 0.320 N4 CTN 13
21434CTN "C2'" C2* C 0 1 N N R 29.506 27.698 2.996 -0.937 -1.334 0.432 "C2'" CTN 14
21435CTN "O2'" O2* O 0 1 N N N 29.940 29.026 3.277 -1.002 -2.699 0.014 "O2'" CTN 15
21436CTN "C3'" C3* C 0 1 N N S 29.853 26.644 4.045 -2.359 -0.765 0.650 "C3'" CTN 16
21437CTN "O3'" O3* O 0 1 N N N 30.712 27.122 5.065 -3.345 -1.761 0.372 "O3'" CTN 17
21438CTN "H5'" H5* H 0 1 N N N 30.107 22.387 3.370 -3.873 3.316 -0.323 "H5'" CTN 18
21439CTN "H5'1" 1H5* H 0 0 N N N 30.555 24.111 4.890 -4.245 1.216 0.519 "H5'1" CTN 19
21440CTN "H5'2" 2H5* H 0 0 N N N 29.072 24.354 4.105 -2.730 1.940 1.112 "H5'2" CTN 20
21441CTN "H4'" H4* H 0 1 N N N 31.773 25.556 3.397 -2.929 0.052 -1.287 "H4'" CTN 21
21442CTN "H1'" H1* H 0 1 N N N 31.158 27.674 1.583 -0.492 -0.917 -1.660 "H1'" CTN 22
21443CTN H6 H6 H 0 1 N N N 27.764 26.133 0.865 1.694 -1.205 -2.212 H6 CTN 23
21444CTN H5 H5 H 0 1 N N N 26.482 26.682 -1.207 4.067 -0.774 -1.791 H5 CTN 24
21445CTN HN41 1HN4 H 0 0 N N N 26.434 28.817 -2.730 5.265 1.038 1.116 HN41 CTN 25
21446CTN HN42 2HN4 H 0 0 N N N 27.784 29.227 -3.585 5.697 0.227 -0.291 HN42 CTN 26
21447CTN "H2'" H2* H 0 1 N N N 28.399 27.812 2.936 -0.344 -1.241 1.342 "H2'" CTN 27
21448CTN H1 H1 H 0 1 N N N 29.523 29.350 4.067 -1.432 -3.189 0.728 H1 CTN 28
21449CTN "H3'" H3* H 0 1 N N N 28.902 26.302 4.516 -2.470 -0.393 1.669 "H3'" CTN 29
21450CTN H2 H2 H 0 1 N N N 30.213 27.789 5.522 -4.208 -1.334 0.465 H2 CTN 30
21451#
21452loop_
21453_chem_comp_bond.comp_id
21454_chem_comp_bond.atom_id_1
21455_chem_comp_bond.atom_id_2
21456_chem_comp_bond.value_order
21457_chem_comp_bond.pdbx_aromatic_flag
21458_chem_comp_bond.pdbx_stereo_config
21459_chem_comp_bond.pdbx_ordinal
21460CTN "O5'" "C5'" SING N N 1
21461CTN "O5'" "H5'" SING N N 2
21462CTN "C5'" "C4'" SING N N 3
21463CTN "C5'" "H5'1" SING N N 4
21464CTN "C5'" "H5'2" SING N N 5
21465CTN "C4'" "O4'" SING N N 6
21466CTN "C4'" "C3'" SING N N 7
21467CTN "C4'" "H4'" SING N N 8
21468CTN "O4'" "C1'" SING N N 9
21469CTN "C1'" N1 SING N N 10
21470CTN "C1'" "C2'" SING N N 11
21471CTN "C1'" "H1'" SING N N 12
21472CTN N1 C6 SING Y N 13
21473CTN N1 C2 SING Y N 14
21474CTN C6 C5 DOUB Y N 15
21475CTN C6 H6 SING N N 16
21476CTN C5 C4 SING Y N 17
21477CTN C5 H5 SING N N 18
21478CTN C4 N3 DOUB Y N 19
21479CTN C4 N4 SING N N 20
21480CTN N3 C2 SING Y N 21
21481CTN C2 O2 DOUB N N 22
21482CTN N4 HN41 SING N N 23
21483CTN N4 HN42 SING N N 24
21484CTN "C2'" "O2'" SING N N 25
21485CTN "C2'" "C3'" SING N N 26
21486CTN "C2'" "H2'" SING N N 27
21487CTN "O2'" H1 SING N N 28
21488CTN "C3'" "O3'" SING N N 29
21489CTN "C3'" "H3'" SING N N 30
21490CTN "O3'" H2 SING N N 31
21491#
21492loop_
21493_pdbx_chem_comp_descriptor.comp_id
21494_pdbx_chem_comp_descriptor.type
21495_pdbx_chem_comp_descriptor.program
21496_pdbx_chem_comp_descriptor.program_version
21497_pdbx_chem_comp_descriptor.descriptor
21498CTN SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO"
21499CTN SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O"
21500CTN SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O"
21501CTN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O"
21502CTN SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O"
21503CTN InChI InChI 1.03 "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1"
21504CTN InChIKey InChI 1.03 UHDGCWIWMRVCDJ-XVFCMESISA-N
21505#
21506loop_
21507_pdbx_chem_comp_identifier.comp_id
21508_pdbx_chem_comp_identifier.type
21509_pdbx_chem_comp_identifier.program
21510_pdbx_chem_comp_identifier.program_version
21511_pdbx_chem_comp_identifier.identifier
21512CTN "SYSTEMATIC NAME" ACDLabs 10.04 cytidine
21513CTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one"
21514#
21515loop_
21516_pdbx_chem_comp_audit.comp_id
21517_pdbx_chem_comp_audit.action_type
21518_pdbx_chem_comp_audit.date
21519_pdbx_chem_comp_audit.processing_site
21520CTN "Create component" 2003-05-20 RCSB
21521CTN "Modify descriptor" 2011-06-04 RCSB
21522#
21523
21524
21525data_AYA
21526#
21527_chem_comp.id AYA
21528_chem_comp.name N-ACETYLALANINE
21529_chem_comp.type "L-PEPTIDE LINKING"
21530_chem_comp.pdbx_type ATOMP
21531_chem_comp.formula "C5 H9 N O3"
21532_chem_comp.mon_nstd_parent_comp_id ALA
21533_chem_comp.pdbx_synonyms ?
21534_chem_comp.pdbx_formal_charge 0
21535_chem_comp.pdbx_initial_date 1999-07-08
21536_chem_comp.pdbx_modified_date 2011-06-04
21537_chem_comp.pdbx_ambiguous_flag N
21538_chem_comp.pdbx_release_status REL
21539_chem_comp.pdbx_replaced_by ?
21540_chem_comp.pdbx_replaces ?
21541_chem_comp.formula_weight 131.130
21542_chem_comp.one_letter_code A
21543_chem_comp.three_letter_code AYA
21544_chem_comp.pdbx_model_coordinates_details ?
21545_chem_comp.pdbx_model_coordinates_missing_flag N
21546_chem_comp.pdbx_ideal_coordinates_details ?
21547_chem_comp.pdbx_ideal_coordinates_missing_flag N
21548_chem_comp.pdbx_model_coordinates_db_code 1AH4
21549_chem_comp.pdbx_subcomponent_list ?
21550_chem_comp.pdbx_processing_site RCSB
21551#
21552loop_
21553_chem_comp_atom.comp_id
21554_chem_comp_atom.atom_id
21555_chem_comp_atom.alt_atom_id
21556_chem_comp_atom.type_symbol
21557_chem_comp_atom.charge
21558_chem_comp_atom.pdbx_align
21559_chem_comp_atom.pdbx_aromatic_flag
21560_chem_comp_atom.pdbx_leaving_atom_flag
21561_chem_comp_atom.pdbx_stereo_config
21562_chem_comp_atom.model_Cartn_x
21563_chem_comp_atom.model_Cartn_y
21564_chem_comp_atom.model_Cartn_z
21565_chem_comp_atom.pdbx_model_Cartn_x_ideal
21566_chem_comp_atom.pdbx_model_Cartn_y_ideal
21567_chem_comp_atom.pdbx_model_Cartn_z_ideal
21568_chem_comp_atom.pdbx_component_atom_id
21569_chem_comp_atom.pdbx_component_comp_id
21570_chem_comp_atom.pdbx_ordinal
21571AYA N N N 0 1 N N N 44.622 32.559 107.594 -0.348 -0.312 0.665 N AYA 1
21572AYA CA CA C 0 1 N N S 43.401 33.356 107.549 0.492 0.079 -0.468 CA AYA 2
21573AYA CB CB C 0 1 N N N 43.788 34.825 107.681 1.614 -0.945 -0.648 CB AYA 3
21574AYA C C C 0 1 N N N 42.519 33.186 106.308 -0.344 0.133 -1.719 C AYA 4
21575AYA O O O 0 1 N N N 41.309 33.373 106.377 -1.523 -0.128 -1.669 O AYA 5
21576AYA OXT OXT O 0 1 N Y N 43.167 32.860 105.184 0.218 0.471 -2.890 OXT AYA 6
21577AYA CT CT C 0 1 N N N 44.582 31.225 107.628 -0.054 0.126 1.905 CT AYA 7
21578AYA OT OT O 0 1 N N N 43.881 30.626 108.445 0.906 0.845 2.083 OT AYA 8
21579AYA CM CM C 0 1 N N N 45.343 30.495 106.529 -0.919 -0.276 3.072 CM AYA 9
21580AYA H HN H 0 1 N N N 45.386 32.953 108.073 -1.116 -0.887 0.524 H AYA 10
21581AYA HA HA H 0 1 N N N 42.773 32.983 108.392 0.925 1.061 -0.277 HA AYA 11
21582AYA HB1 1HB H 0 1 N N N 42.854 35.434 107.646 1.182 -1.927 -0.839 HB1 AYA 12
21583AYA HB2 2HB H 0 1 N N N 44.401 35.028 108.589 2.240 -0.653 -1.492 HB2 AYA 13
21584AYA HB3 3HB H 0 1 N N N 44.537 35.142 106.919 2.220 -0.984 0.256 HB3 AYA 14
21585AYA HXT HXT H 0 1 N Y N 42.620 32.754 104.414 -0.319 0.506 -3.693 HXT AYA 15
21586AYA HM1 1HM H 0 1 N N N 45.309 29.380 106.557 -0.528 0.171 3.986 HM1 AYA 16
21587AYA HM2 2HM H 0 1 N N N 44.999 30.855 105.531 -1.938 0.070 2.905 HM2 AYA 17
21588AYA HM3 3HM H 0 1 N N N 46.403 30.838 106.515 -0.915 -1.362 3.169 HM3 AYA 18
21589#
21590loop_
21591_chem_comp_bond.comp_id
21592_chem_comp_bond.atom_id_1
21593_chem_comp_bond.atom_id_2
21594_chem_comp_bond.value_order
21595_chem_comp_bond.pdbx_aromatic_flag
21596_chem_comp_bond.pdbx_stereo_config
21597_chem_comp_bond.pdbx_ordinal
21598AYA N CA SING N N 1
21599AYA N CT SING N N 2
21600AYA N H SING N N 3
21601AYA CA CB SING N N 4
21602AYA CA C SING N N 5
21603AYA CA HA SING N N 6
21604AYA CB HB1 SING N N 7
21605AYA CB HB2 SING N N 8
21606AYA CB HB3 SING N N 9
21607AYA C O DOUB N N 10
21608AYA C OXT SING N N 11
21609AYA OXT HXT SING N N 12
21610AYA CT OT DOUB N N 13
21611AYA CT CM SING N N 14
21612AYA CM HM1 SING N N 15
21613AYA CM HM2 SING N N 16
21614AYA CM HM3 SING N N 17
21615#
21616loop_
21617_pdbx_chem_comp_descriptor.comp_id
21618_pdbx_chem_comp_descriptor.type
21619_pdbx_chem_comp_descriptor.program
21620_pdbx_chem_comp_descriptor.program_version
21621_pdbx_chem_comp_descriptor.descriptor
21622AYA SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)C)C"
21623AYA SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(C)=O)C(O)=O"
21624AYA SMILES CACTVS 3.341 "C[CH](NC(C)=O)C(O)=O"
21625AYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NC(=O)C"
21626AYA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)C"
21627AYA InChI InChI 1.03 "InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1"
21628AYA InChIKey InChI 1.03 KTHDTJVBEPMMGL-VKHMYHEASA-N
21629#
21630loop_
21631_pdbx_chem_comp_identifier.comp_id
21632_pdbx_chem_comp_identifier.type
21633_pdbx_chem_comp_identifier.program
21634_pdbx_chem_comp_identifier.program_version
21635_pdbx_chem_comp_identifier.identifier
21636AYA "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-L-alanine
21637AYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamidopropanoic acid"
21638#
21639loop_
21640_pdbx_chem_comp_audit.comp_id
21641_pdbx_chem_comp_audit.action_type
21642_pdbx_chem_comp_audit.date
21643_pdbx_chem_comp_audit.processing_site
21644AYA "Create component" 1999-07-08 RCSB
21645AYA "Modify descriptor" 2011-06-04 RCSB
21646#
21647
21648
21649data_GAL
21650#
21651_chem_comp.id GAL
21652_chem_comp.name BETA-D-GALACTOSE
21653_chem_comp.type "D-saccharide, beta linking"
21654_chem_comp.pdbx_type ATOMS
21655_chem_comp.formula "C6 H12 O6"
21656_chem_comp.mon_nstd_parent_comp_id ?
21657_chem_comp.pdbx_synonyms ?
21658_chem_comp.pdbx_formal_charge 0
21659_chem_comp.pdbx_initial_date 1999-07-08
21660_chem_comp.pdbx_modified_date 2019-12-09
21661_chem_comp.pdbx_ambiguous_flag N
21662_chem_comp.pdbx_release_status REL
21663_chem_comp.pdbx_replaced_by ?
21664_chem_comp.pdbx_replaces GLB
21665_chem_comp.formula_weight 180.156
21666_chem_comp.one_letter_code ?
21667_chem_comp.three_letter_code GAL
21668_chem_comp.pdbx_model_coordinates_details ?
21669_chem_comp.pdbx_model_coordinates_missing_flag N
21670_chem_comp.pdbx_ideal_coordinates_details Corina
21671_chem_comp.pdbx_ideal_coordinates_missing_flag N
21672_chem_comp.pdbx_model_coordinates_db_code 2SBA
21673_chem_comp.pdbx_subcomponent_list ?
21674_chem_comp.pdbx_processing_site EBI
21675#
21676loop_
21677_chem_comp_atom.comp_id
21678_chem_comp_atom.atom_id
21679_chem_comp_atom.alt_atom_id
21680_chem_comp_atom.type_symbol
21681_chem_comp_atom.charge
21682_chem_comp_atom.pdbx_align
21683_chem_comp_atom.pdbx_aromatic_flag
21684_chem_comp_atom.pdbx_leaving_atom_flag
21685_chem_comp_atom.pdbx_stereo_config
21686_chem_comp_atom.model_Cartn_x
21687_chem_comp_atom.model_Cartn_y
21688_chem_comp_atom.model_Cartn_z
21689_chem_comp_atom.pdbx_model_Cartn_x_ideal
21690_chem_comp_atom.pdbx_model_Cartn_y_ideal
21691_chem_comp_atom.pdbx_model_Cartn_z_ideal
21692_chem_comp_atom.pdbx_component_atom_id
21693_chem_comp_atom.pdbx_component_comp_id
21694_chem_comp_atom.pdbx_ordinal
21695GAL C1 C1 C 0 1 N N R 4.917 90.579 82.825 0.516 1.409 -0.191 C1 GAL 1
21696GAL C2 C2 C 0 1 N N R 4.266 91.826 82.131 1.522 0.302 0.136 C2 GAL 2
21697GAL C3 C3 C 0 1 N N S 4.688 91.932 80.680 1.103 -0.986 -0.578 C3 GAL 3
21698GAL C4 C4 C 0 1 N N R 6.237 91.798 80.545 -0.322 -1.352 -0.152 C4 GAL 4
21699GAL C5 C5 C 0 1 N N R 6.741 90.512 81.139 -1.258 -0.182 -0.468 C5 GAL 5
21700GAL C6 C6 C 0 1 N N N 8.268 90.598 81.059 -2.672 -0.516 0.009 C6 GAL 6
21701GAL O1 O1 O 0 1 N Y N 5.162 90.127 84.186 0.870 2.599 0.517 O1 GAL 7
21702GAL O2 O2 O 0 1 N N N 2.834 91.865 82.221 2.823 0.693 -0.308 O2 GAL 8
21703GAL O3 O3 O 0 1 N N N 4.152 93.123 80.095 1.995 -2.044 -0.220 O3 GAL 9
21704GAL O4 O4 O 0 1 N N N 6.919 92.828 81.225 -0.348 -1.618 1.251 O4 GAL 10
21705GAL O5 O5 O 0 1 N N N 6.348 90.446 82.531 -0.793 0.992 0.202 O5 GAL 11
21706GAL O6 O6 O 0 1 N N N 9.020 89.410 81.129 -3.567 0.525 -0.389 O6 GAL 12
21707GAL H1 H1 H 0 1 N N N 4.004 90.086 82.459 0.528 1.606 -1.263 H1 GAL 13
21708GAL H2 H2 H 0 1 N N N 4.644 92.693 82.693 1.540 0.132 1.213 H2 GAL 14
21709GAL H3 H3 H 0 1 N N N 4.267 91.093 80.106 1.133 -0.831 -1.657 H3 GAL 15
21710GAL H4 H4 H 0 1 N N N 6.432 91.842 79.463 -0.650 -2.237 -0.698 H4 GAL 16
21711GAL H5 H5 H 0 1 N N N 6.343 89.630 80.615 -1.269 -0.006 -1.544 H5 GAL 17
21712GAL H61 H61 H 0 1 N N N 8.504 91.059 80.089 -2.992 -1.459 -0.434 H61 GAL 18
21713GAL H62 H62 H 0 1 N N N 8.590 91.221 81.907 -2.678 -0.604 1.095 H62 GAL 19
21714GAL HO1 HO1 H 0 1 N Y N 5.598 89.283 84.166 0.274 3.343 0.357 HO1 GAL 20
21715GAL HO2 HO2 H 0 1 N Y N 2.510 92.642 81.782 3.151 1.506 0.100 HO2 GAL 21
21716GAL HO3 HO3 H 0 1 N Y N 4.423 93.179 79.186 2.918 -1.876 -0.455 HO3 GAL 22
21717GAL HO4 HO4 H 0 1 N Y N 7.856 92.712 81.119 0.227 -2.347 1.524 HO4 GAL 23
21718GAL HO6 HO6 H 0 1 N Y N 9.945 89.616 81.067 -4.484 0.379 -0.119 HO6 GAL 24
21719#
21720loop_
21721_chem_comp_bond.comp_id
21722_chem_comp_bond.atom_id_1
21723_chem_comp_bond.atom_id_2
21724_chem_comp_bond.value_order
21725_chem_comp_bond.pdbx_aromatic_flag
21726_chem_comp_bond.pdbx_stereo_config
21727_chem_comp_bond.pdbx_ordinal
21728GAL C1 C2 SING N N 1
21729GAL C1 O1 SING N N 2
21730GAL C1 O5 SING N N 3
21731GAL C1 H1 SING N N 4
21732GAL C2 C3 SING N N 5
21733GAL C2 O2 SING N N 6
21734GAL C2 H2 SING N N 7
21735GAL C3 C4 SING N N 8
21736GAL C3 O3 SING N N 9
21737GAL C3 H3 SING N N 10
21738GAL C4 C5 SING N N 11
21739GAL C4 O4 SING N N 12
21740GAL C4 H4 SING N N 13
21741GAL C5 C6 SING N N 14
21742GAL C5 O5 SING N N 15
21743GAL C5 H5 SING N N 16
21744GAL C6 O6 SING N N 17
21745GAL C6 H61 SING N N 18
21746GAL C6 H62 SING N N 19
21747GAL O1 HO1 SING N N 20
21748GAL O2 HO2 SING N N 21
21749GAL O3 HO3 SING N N 22
21750GAL O4 HO4 SING N N 23
21751GAL O6 HO6 SING N N 24
21752#
21753loop_
21754_pdbx_chem_comp_descriptor.comp_id
21755_pdbx_chem_comp_descriptor.type
21756_pdbx_chem_comp_descriptor.program
21757_pdbx_chem_comp_descriptor.program_version
21758_pdbx_chem_comp_descriptor.descriptor
21759GAL SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO"
21760GAL SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"
21761GAL SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
21762GAL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O"
21763GAL SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(O1)O)O)O)O)O"
21764GAL InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1"
21765GAL InChIKey InChI 1.03 WQZGKKKJIJFFOK-FPRJBGLDSA-N
21766#
21767loop_
21768_pdbx_chem_comp_identifier.comp_id
21769_pdbx_chem_comp_identifier.type
21770_pdbx_chem_comp_identifier.program
21771_pdbx_chem_comp_identifier.program_version
21772_pdbx_chem_comp_identifier.identifier
21773GAL "SYSTEMATIC NAME" ACDLabs 12.01 beta-D-galactopyranose
21774GAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
21775GAL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpb
21776GAL "COMMON NAME" GMML 1.0 b-D-galactopyranose
21777GAL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Galp
21778GAL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gal
21779#
21780loop_
21781_pdbx_chem_comp_feature.comp_id
21782_pdbx_chem_comp_feature.source
21783_pdbx_chem_comp_feature.type
21784_pdbx_chem_comp_feature.value
21785GAL PDB "CARBOHYDRATE ISOMER" D
21786GAL PDB "CARBOHYDRATE RING" pyranose
21787GAL PDB "CARBOHYDRATE ANOMER" beta
21788#
21789loop_
21790_pdbx_chem_comp_audit.comp_id
21791_pdbx_chem_comp_audit.action_type
21792_pdbx_chem_comp_audit.date
21793_pdbx_chem_comp_audit.processing_site
21794GAL "Create component" 1999-07-08 EBI
21795GAL "Modify leaving atom flag" 2011-05-10 RCSB
21796GAL "Modify descriptor" 2011-06-04 RCSB
21797GAL "Other modification" 2019-08-12 RCSB
21798GAL "Other modification" 2019-12-19 RCSB
21799#
21800
21801
21802data_XYS
21803#
21804_chem_comp.id XYS
21805_chem_comp.name XYLOPYRANOSE
21806_chem_comp.type "D-saccharide, alpha linking"
21807_chem_comp.pdbx_type ATOMS
21808_chem_comp.formula "C5 H10 O5"
21809_chem_comp.mon_nstd_parent_comp_id ?
21810_chem_comp.pdbx_synonyms ?
21811_chem_comp.pdbx_formal_charge 0
21812_chem_comp.pdbx_initial_date 1999-07-08
21813_chem_comp.pdbx_modified_date 2019-12-09
21814_chem_comp.pdbx_ambiguous_flag N
21815_chem_comp.pdbx_release_status REL
21816_chem_comp.pdbx_replaced_by ?
21817_chem_comp.pdbx_replaces ?
21818_chem_comp.formula_weight 150.130
21819_chem_comp.one_letter_code ?
21820_chem_comp.three_letter_code XYS
21821_chem_comp.pdbx_model_coordinates_details ?
21822_chem_comp.pdbx_model_coordinates_missing_flag N
21823_chem_comp.pdbx_ideal_coordinates_details ?
21824_chem_comp.pdbx_ideal_coordinates_missing_flag N
21825_chem_comp.pdbx_model_coordinates_db_code 3XIS
21826_chem_comp.pdbx_subcomponent_list ?
21827_chem_comp.pdbx_processing_site RCSB
21828#
21829loop_
21830_chem_comp_atom.comp_id
21831_chem_comp_atom.atom_id
21832_chem_comp_atom.alt_atom_id
21833_chem_comp_atom.type_symbol
21834_chem_comp_atom.charge
21835_chem_comp_atom.pdbx_align
21836_chem_comp_atom.pdbx_aromatic_flag
21837_chem_comp_atom.pdbx_leaving_atom_flag
21838_chem_comp_atom.pdbx_stereo_config
21839_chem_comp_atom.model_Cartn_x
21840_chem_comp_atom.model_Cartn_y
21841_chem_comp_atom.model_Cartn_z
21842_chem_comp_atom.pdbx_model_Cartn_x_ideal
21843_chem_comp_atom.pdbx_model_Cartn_y_ideal
21844_chem_comp_atom.pdbx_model_Cartn_z_ideal
21845_chem_comp_atom.pdbx_component_atom_id
21846_chem_comp_atom.pdbx_component_comp_id
21847_chem_comp_atom.pdbx_ordinal
21848XYS C1 C1 C 0 1 N N S 12.099 31.285 46.454 -0.639 0.258 -1.454 C1 XYS 1
21849XYS C2 C2 C 0 1 N N R 12.055 32.789 46.068 0.752 0.486 -0.860 C2 XYS 2
21850XYS C3 C3 C 0 1 N N S 13.109 32.938 44.956 0.832 -0.202 0.506 C3 XYS 3
21851XYS C4 C4 C 0 1 N N R 14.489 32.782 45.532 -0.335 0.286 1.370 C4 XYS 4
21852XYS C5 C5 C 0 1 N N N 14.537 31.594 46.458 -1.645 0.073 0.608 C5 XYS 5
21853XYS O1 O1 O 0 1 N Y N 11.244 30.386 45.726 -0.876 -1.145 -1.582 O1 XYS 6
21854XYS O2 O2 O 0 1 N N N 10.778 33.159 45.570 1.740 -0.064 -1.734 O2 XYS 7
21855XYS O3 O3 O 0 1 N N N 12.883 34.200 44.351 2.072 0.126 1.136 O3 XYS 8
21856XYS O4 O4 O 0 1 N N N 15.544 32.831 44.616 -0.368 -0.453 2.592 O4 XYS 9
21857XYS O5 O5 O 0 1 N N N 13.400 30.876 46.634 -1.628 0.830 -0.600 O5 XYS 10
21858XYS H1 H1 H 0 1 N N N 11.587 31.212 47.442 -0.695 0.726 -2.437 H1 XYS 11
21859XYS H2 H2 H 0 1 N N N 12.254 33.442 46.949 0.927 1.555 -0.740 H2 XYS 12
21860XYS H3 H3 H 0 1 N N N 13.024 32.145 44.176 0.763 -1.282 0.377 H3 XYS 13
21861XYS H4 H4 H 0 1 N N N 14.675 33.702 46.132 -0.208 1.346 1.589 H4 XYS 14
21862XYS H51 1H5 H 0 1 N N N 15.354 30.909 46.131 -1.759 -0.984 0.371 H51 XYS 15
21863XYS H52 2H5 H 0 1 N N N 14.919 31.921 47.452 -2.481 0.397 1.227 H52 XYS 16
21864XYS HO1 HO1 H 0 1 N Y N 11.270 29.466 45.962 -1.759 -1.246 -1.963 HO1 XYS 17
21865XYS HO2 HO2 H 0 1 N Y N 10.751 34.078 45.333 1.650 0.393 -2.581 HO2 XYS 18
21866XYS HO3 HO3 H 0 1 N Y N 13.533 34.292 43.664 2.080 -0.326 1.991 HO3 XYS 19
21867XYS HO4 HO4 H 0 1 N Y N 16.416 32.732 44.980 -1.117 -0.117 3.103 HO4 XYS 20
21868#
21869loop_
21870_chem_comp_bond.comp_id
21871_chem_comp_bond.atom_id_1
21872_chem_comp_bond.atom_id_2
21873_chem_comp_bond.value_order
21874_chem_comp_bond.pdbx_aromatic_flag
21875_chem_comp_bond.pdbx_stereo_config
21876_chem_comp_bond.pdbx_ordinal
21877XYS C1 C2 SING N N 1
21878XYS C1 O1 SING N N 2
21879XYS C1 O5 SING N N 3
21880XYS C1 H1 SING N N 4
21881XYS C2 C3 SING N N 5
21882XYS C2 O2 SING N N 6
21883XYS C2 H2 SING N N 7
21884XYS C3 C4 SING N N 8
21885XYS C3 O3 SING N N 9
21886XYS C3 H3 SING N N 10
21887XYS C4 C5 SING N N 11
21888XYS C4 O4 SING N N 12
21889XYS C4 H4 SING N N 13
21890XYS C5 O5 SING N N 14
21891XYS C5 H51 SING N N 15
21892XYS C5 H52 SING N N 16
21893XYS O1 HO1 SING N N 17
21894XYS O2 HO2 SING N N 18
21895XYS O3 HO3 SING N N 19
21896XYS O4 HO4 SING N N 20
21897#
21898loop_
21899_pdbx_chem_comp_descriptor.comp_id
21900_pdbx_chem_comp_descriptor.type
21901_pdbx_chem_comp_descriptor.program
21902_pdbx_chem_comp_descriptor.program_version
21903_pdbx_chem_comp_descriptor.descriptor
21904XYS SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
21905XYS SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O"
21906XYS SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
21907XYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O"
21908XYS SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
21909XYS InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1"
21910XYS InChIKey InChI 1.03 SRBFZHDQGSBBOR-LECHCGJUSA-N
21911#
21912loop_
21913_pdbx_chem_comp_identifier.comp_id
21914_pdbx_chem_comp_identifier.type
21915_pdbx_chem_comp_identifier.program
21916_pdbx_chem_comp_identifier.program_version
21917_pdbx_chem_comp_identifier.identifier
21918XYS "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-xylopyranose
21919XYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol"
21920XYS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylpa
21921XYS "COMMON NAME" GMML 1.0 a-D-xylopyranose
21922XYS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Xylp
21923XYS "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
21924#
21925loop_
21926_pdbx_chem_comp_feature.comp_id
21927_pdbx_chem_comp_feature.source
21928_pdbx_chem_comp_feature.type
21929_pdbx_chem_comp_feature.value
21930XYS PDB "CARBOHYDRATE ISOMER" D
21931XYS PDB "CARBOHYDRATE RING" pyranose
21932XYS PDB "CARBOHYDRATE ANOMER" alpha
21933#
21934loop_
21935_pdbx_chem_comp_audit.comp_id
21936_pdbx_chem_comp_audit.action_type
21937_pdbx_chem_comp_audit.date
21938_pdbx_chem_comp_audit.processing_site
21939XYS "Create component" 1999-07-08 RCSB
21940XYS "Modify descriptor" 2011-06-04 RCSB
21941XYS "Other modification" 2019-08-12 RCSB
21942XYS "Other modification" 2019-12-19 RCSB
21943#
21944
21945
21946data_PHE_LL
21947#
21948_chem_comp.id PHE_LL
21949_chem_comp.name "L-PHENYLALANINE - LINKING EMBEDDED FRAGMENT"
21950_chem_comp.type "L-PEPTIDE LINKING"
21951_chem_comp.pdbx_type ATOMP
21952_chem_comp.formula "C9 H9 N O"
21953_chem_comp.mon_nstd_parent_comp_id PHE
21954_chem_comp.pdbx_synonyms ?
21955_chem_comp.pdbx_formal_charge -2
21956_chem_comp.pdbx_initial_date 2006-12-20
21957_chem_comp.pdbx_modified_date 2008-04-15
21958_chem_comp.pdbx_ambiguous_flag N
21959_chem_comp.pdbx_release_status REL
21960_chem_comp.pdbx_replaced_by ?
21961_chem_comp.pdbx_replaces ?
21962_chem_comp.formula_weight 147.174
21963_chem_comp.one_letter_code F
21964_chem_comp.three_letter_code PHE
21965_chem_comp.pdbx_model_coordinates_details ?
21966_chem_comp.pdbx_model_coordinates_missing_flag N
21967_chem_comp.pdbx_ideal_coordinates_details Corina
21968_chem_comp.pdbx_ideal_coordinates_missing_flag N
21969_chem_comp.pdbx_model_coordinates_db_code ?
21970_chem_comp.pdbx_processing_site ?
21971#
21972loop_
21973_chem_comp_atom.comp_id
21974_chem_comp_atom.atom_id
21975_chem_comp_atom.alt_atom_id
21976_chem_comp_atom.type_symbol
21977_chem_comp_atom.charge
21978_chem_comp_atom.pdbx_align
21979_chem_comp_atom.pdbx_aromatic_flag
21980_chem_comp_atom.pdbx_leaving_atom_flag
21981_chem_comp_atom.pdbx_stereo_config
21982_chem_comp_atom.model_Cartn_x
21983_chem_comp_atom.model_Cartn_y
21984_chem_comp_atom.model_Cartn_z
21985_chem_comp_atom.pdbx_model_Cartn_x_ideal
21986_chem_comp_atom.pdbx_model_Cartn_y_ideal
21987_chem_comp_atom.pdbx_model_Cartn_z_ideal
21988_chem_comp_atom.pdbx_ordinal
21989PHE_LL N N N -1 1 N N N 3.260 22.302 6.000 1.574 1.280 0.642 1
21990PHE_LL CA CA C 0 1 N N S 4.252 21.272 5.710 1.682 -0.106 0.168 2
21991PHE_LL C C C -1 1 N N N 5.559 21.899 5.229 3.088 -0.365 -0.311 3
21992PHE_LL O O O 0 1 N N N 5.836 21.838 4.012 4.017 -0.244 0.451 4
21993PHE_LL CB CB C 0 1 N N N 3.708 20.298 4.656 0.702 -0.329 -0.986 5
21994PHE_LL CG CG C 0 1 Y N N 4.596 19.106 4.406 -0.710 -0.190 -0.479 6
21995PHE_LL CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 -1.332 1.044 -0.494 7
21996PHE_LL CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 -1.386 -1.298 -0.004 8
21997PHE_LL CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 -2.628 1.172 -0.029 9
21998PHE_LL CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 -2.682 -1.171 0.462 10
21999PHE_LL CZ CZ C 0 1 Y N N 6.193 16.860 3.932 -3.302 0.064 0.451 11
22000PHE_LL H H H 0 1 N N N 3.033 22.282 6.974 1.790 1.933 -0.097 12
22001PHE_LL HA HA H 0 1 N N N 4.458 20.716 6.637 1.444 -0.789 0.983 13
22002PHE_LL HB2 1HB H 0 1 N N N 2.733 19.928 5.007 0.883 0.412 -1.765 14
22003PHE_LL HB3 2HB H 0 1 N N N 3.643 20.854 3.709 0.844 -1.329 -1.396 15
22004PHE_LL HD1 HD1 H 0 1 N N N 4.828 18.617 6.481 -0.806 1.910 -0.869 16
22005PHE_LL HD2 HD2 H 0 1 N N N 4.563 19.317 2.277 -0.902 -2.264 0.004 17
22006PHE_LL HE1 HE1 H 0 1 N N N 6.241 16.634 6.067 -3.113 2.136 -0.040 18
22007PHE_LL HE2 HE2 H 0 1 N N N 5.965 17.340 1.853 -3.210 -2.037 0.833 19
22008PHE_LL HZ HZ H 0 1 N N N 6.809 15.993 3.746 -4.313 0.164 0.815 20
22009#
22010loop_
22011_chem_comp_bond.comp_id
22012_chem_comp_bond.atom_id_1
22013_chem_comp_bond.atom_id_2
22014_chem_comp_bond.value_order
22015_chem_comp_bond.pdbx_aromatic_flag
22016_chem_comp_bond.pdbx_stereo_config
22017_chem_comp_bond.pdbx_ordinal
22018PHE_LL N CA SING N N 1
22019PHE_LL N H SING N N 2
22020PHE_LL CA C SING N N 3
22021PHE_LL CA CB SING N N 4
22022PHE_LL CA HA SING N N 5
22023PHE_LL C O DOUB N N 6
22024PHE_LL CB CG SING N N 7
22025PHE_LL CB HB2 SING N N 8
22026PHE_LL CB HB3 SING N N 9
22027PHE_LL CG CD1 DOUB Y N 10
22028PHE_LL CG CD2 SING Y N 11
22029PHE_LL CD1 CE1 SING Y N 12
22030PHE_LL CD1 HD1 SING N N 13
22031PHE_LL CD2 CE2 DOUB Y N 14
22032PHE_LL CD2 HD2 SING N N 15
22033PHE_LL CE1 CZ DOUB Y N 16
22034PHE_LL CE1 HE1 SING N N 17
22035PHE_LL CE2 CZ SING Y N 18
22036PHE_LL CE2 HE2 SING N N 19
22037PHE_LL CZ HZ SING N N 20
22038#
22039loop_
22040_pdbx_chem_comp_descriptor.comp_id
22041_pdbx_chem_comp_descriptor.type
22042_pdbx_chem_comp_descriptor.program
22043_pdbx_chem_comp_descriptor.program_version
22044_pdbx_chem_comp_descriptor.descriptor
22045PHE_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])Cc1ccccc1
22046PHE_LL InChI InChI 1.01 InChI=1/C9H9NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9-10H,6H2/q-2/t9-/m0/s1
22047PHE_LL SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1ccccc1)[C-]=O
22048PHE_LL SMILES CACTVS 3.341 [NH-][CH](Cc1ccccc1)[C-]=O
22049PHE_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]([C-]=O)[NH-]
22050PHE_LL SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC([C-]=O)[NH-]
22051#
22052loop_
22053_pdbx_chem_comp_identifier.comp_id
22054_pdbx_chem_comp_identifier.type
22055_pdbx_chem_comp_identifier.program
22056_pdbx_chem_comp_identifier.program_version
22057_pdbx_chem_comp_identifier.identifier
22058PHE_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-benzyl-2-oxoethan-2-idyl]azanide
22059PHE_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-oxo-3-phenyl-propan-2-yl]azanide
22060#
22061
22062
22063data_ARG_LL
22064#
22065_chem_comp.id ARG_LL
22066_chem_comp.name "L-ARGININE - LINKING EMBEDDED FRAGMENT"
22067_chem_comp.type "L-PEPTIDE LINKING"
22068_chem_comp.pdbx_type ATOMP
22069_chem_comp.formula "C6 H13 N4 O"
22070_chem_comp.mon_nstd_parent_comp_id ARG
22071_chem_comp.pdbx_synonyms ?
22072_chem_comp.pdbx_formal_charge -1
22073_chem_comp.pdbx_initial_date 2006-12-20
22074_chem_comp.pdbx_modified_date 2008-04-15
22075_chem_comp.pdbx_ambiguous_flag N
22076_chem_comp.pdbx_release_status REL
22077_chem_comp.pdbx_replaced_by ?
22078_chem_comp.pdbx_replaces ?
22079_chem_comp.formula_weight 157.194
22080_chem_comp.one_letter_code R
22081_chem_comp.three_letter_code ARG
22082_chem_comp.pdbx_model_coordinates_details ?
22083_chem_comp.pdbx_model_coordinates_missing_flag N
22084_chem_comp.pdbx_ideal_coordinates_details Corina
22085_chem_comp.pdbx_ideal_coordinates_missing_flag N
22086_chem_comp.pdbx_model_coordinates_db_code ?
22087_chem_comp.pdbx_processing_site ?
22088#
22089loop_
22090_chem_comp_atom.comp_id
22091_chem_comp_atom.atom_id
22092_chem_comp_atom.alt_atom_id
22093_chem_comp_atom.type_symbol
22094_chem_comp_atom.charge
22095_chem_comp_atom.pdbx_align
22096_chem_comp_atom.pdbx_aromatic_flag
22097_chem_comp_atom.pdbx_leaving_atom_flag
22098_chem_comp_atom.pdbx_stereo_config
22099_chem_comp_atom.model_Cartn_x
22100_chem_comp_atom.model_Cartn_y
22101_chem_comp_atom.model_Cartn_z
22102_chem_comp_atom.pdbx_model_Cartn_x_ideal
22103_chem_comp_atom.pdbx_model_Cartn_y_ideal
22104_chem_comp_atom.pdbx_model_Cartn_z_ideal
22105_chem_comp_atom.pdbx_ordinal
22106ARG_LL N N N -1 1 N N N 69.812 14.685 89.810 2.816 1.309 -0.741 1
22107ARG_LL CA CA C 0 1 N N S 70.052 14.573 91.280 2.684 0.215 0.230 2
22108ARG_LL C C C -1 1 N N N 71.542 14.389 91.604 3.858 -0.720 0.095 3
22109ARG_LL O O O 0 1 N N N 72.354 14.342 90.659 4.980 -0.310 0.270 4
22110ARG_LL CB CB C 0 1 N N N 69.227 13.419 91.854 1.388 -0.552 -0.040 5
22111ARG_LL CG CG C 0 1 N N N 67.722 13.607 91.686 0.190 0.365 0.218 6
22112ARG_LL CD CD C 0 1 N N N 66.952 12.344 92.045 -1.106 -0.402 -0.051 7
22113ARG_LL NE NE N 0 1 N N N 67.307 11.224 91.178 -2.253 0.475 0.196 8
22114ARG_LL CZ CZ C 0 1 N N N 66.932 9.966 91.380 -3.525 0.004 0.019 9
22115ARG_LL NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 -3.721 -1.252 -0.377 10
22116ARG_LL NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 -4.568 0.802 0.244 11
22117ARG_LL H H H 0 1 N N N 68.828 14.710 89.633 2.840 0.954 -1.686 12
22118ARG_LL HA HA H 0 1 N N N 69.733 15.515 91.750 2.660 0.626 1.239 13
22119ARG_LL HB2 1HB H 0 1 N N N 69.518 12.496 91.331 1.372 -0.887 -1.077 14
22120ARG_LL HB3 2HB H 0 1 N N N 69.432 13.376 92.934 1.333 -1.416 0.622 15
22121ARG_LL HG2 1HG H 0 1 N N N 67.392 14.422 92.348 0.205 0.700 1.255 16
22122ARG_LL HG3 2HG H 0 1 N N N 67.521 13.844 90.631 0.245 1.229 -0.444 17
22123ARG_LL HD2 1HD H 0 1 N N N 67.187 12.072 93.085 -1.122 -0.737 -1.088 18
22124ARG_LL HD3 2HD H 0 1 N N N 65.879 12.549 91.916 -1.161 -1.267 0.611 19
22125ARG_LL HE HE H 0 1 N N N 67.872 11.418 90.376 -2.110 1.390 0.484 20
22126ARG_LL HH11 1HH1 H 0 0 N N N 65.980 8.670 92.434 -2.962 -1.833 -0.540 21
22127ARG_LL HH12 2HH1 H 0 0 N N N 65.846 10.305 93.101 -4.623 -1.586 -0.502 22
22128ARG_LL HH21 1HH2 H 0 0 N N N 67.914 9.398 89.827 -4.425 1.717 0.532 23
22129ARG_LL HH22 2HH2 H 0 0 N N N 67.116 8.046 90.645 -5.470 0.468 0.119 24
22130#
22131loop_
22132_chem_comp_bond.comp_id
22133_chem_comp_bond.atom_id_1
22134_chem_comp_bond.atom_id_2
22135_chem_comp_bond.value_order
22136_chem_comp_bond.pdbx_aromatic_flag
22137_chem_comp_bond.pdbx_stereo_config
22138_chem_comp_bond.pdbx_ordinal
22139ARG_LL N CA SING N N 1
22140ARG_LL N H SING N N 2
22141ARG_LL CA C SING N N 3
22142ARG_LL CA CB SING N N 4
22143ARG_LL CA HA SING N N 5
22144ARG_LL C O DOUB N N 6
22145ARG_LL CB CG SING N N 7
22146ARG_LL CB HB2 SING N N 8
22147ARG_LL CB HB3 SING N N 9
22148ARG_LL CG CD SING N N 10
22149ARG_LL CG HG2 SING N N 11
22150ARG_LL CG HG3 SING N N 12
22151ARG_LL CD NE SING N N 13
22152ARG_LL CD HD2 SING N N 14
22153ARG_LL CD HD3 SING N N 15
22154ARG_LL NE CZ SING N N 16
22155ARG_LL NE HE SING N N 17
22156ARG_LL CZ NH1 SING N N 18
22157ARG_LL CZ NH2 DOUB N N 19
22158ARG_LL NH1 HH11 SING N N 20
22159ARG_LL NH1 HH12 SING N N 21
22160ARG_LL NH2 HH21 SING N N 22
22161ARG_LL NH2 HH22 SING N N 23
22162#
22163loop_
22164_pdbx_chem_comp_descriptor.comp_id
22165_pdbx_chem_comp_descriptor.type
22166_pdbx_chem_comp_descriptor.program
22167_pdbx_chem_comp_descriptor.program_version
22168_pdbx_chem_comp_descriptor.descriptor
22169ARG_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CCCNC(\N)=[NH2+]
22170ARG_LL InChI InChI 1.01 InChI=1/C6H12N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,7H,1-3H2,(H4,8,9,10)/q-2/p+1/t5-/m0/s1
22171ARG_LL SMILES_CANONICAL CACTVS 3.341 NC(=[NH2+])NCCC[C@H]([NH-])[C-]=O
22172ARG_LL SMILES CACTVS 3.341 NC(=[NH2+])NCCC[CH]([NH-])[C-]=O
22173ARG_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H]([C-]=O)[NH-])CNC(=[NH2+])N
22174ARG_LL SMILES "OpenEye OEToolkits" 1.5.0 C(CC([C-]=O)[NH-])CNC(=[NH2+])N
22175#
22176loop_
22177_pdbx_chem_comp_identifier.comp_id
22178_pdbx_chem_comp_identifier.type
22179_pdbx_chem_comp_identifier.program
22180_pdbx_chem_comp_identifier.program_version
22181_pdbx_chem_comp_identifier.identifier
22182ARG_LL "SYSTEMATIC NAME" ACDLabs 10.04 [(1S)-1-(3-{[amino(iminio)methyl]amino}propyl)-2-oxoethan-2-idyl]azanide
22183ARG_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanide
22184#
22185
22186
22187data_FAD
22188#
22189_chem_comp.id FAD
22190_chem_comp.name "FLAVIN-ADENINE DINUCLEOTIDE"
22191_chem_comp.type NON-POLYMER
22192_chem_comp.pdbx_type HETAIN
22193_chem_comp.formula "C27 H33 N9 O15 P2"
22194_chem_comp.mon_nstd_parent_comp_id ?
22195_chem_comp.pdbx_synonyms ?
22196_chem_comp.pdbx_formal_charge 0
22197_chem_comp.pdbx_initial_date 1999-07-08
22198_chem_comp.pdbx_modified_date 2011-06-04
22199_chem_comp.pdbx_ambiguous_flag N
22200_chem_comp.pdbx_release_status REL
22201_chem_comp.pdbx_replaced_by ?
22202_chem_comp.pdbx_replaces ?
22203_chem_comp.formula_weight 785.550
22204_chem_comp.one_letter_code ?
22205_chem_comp.three_letter_code FAD
22206_chem_comp.pdbx_model_coordinates_details ?
22207_chem_comp.pdbx_model_coordinates_missing_flag N
22208_chem_comp.pdbx_ideal_coordinates_details ?
22209_chem_comp.pdbx_ideal_coordinates_missing_flag N
22210_chem_comp.pdbx_model_coordinates_db_code 1B4V
22211_chem_comp.pdbx_subcomponent_list ?
22212_chem_comp.pdbx_processing_site EBI
22213#
22214loop_
22215_chem_comp_atom.comp_id
22216_chem_comp_atom.atom_id
22217_chem_comp_atom.alt_atom_id
22218_chem_comp_atom.type_symbol
22219_chem_comp_atom.charge
22220_chem_comp_atom.pdbx_align
22221_chem_comp_atom.pdbx_aromatic_flag
22222_chem_comp_atom.pdbx_leaving_atom_flag
22223_chem_comp_atom.pdbx_stereo_config
22224_chem_comp_atom.model_Cartn_x
22225_chem_comp_atom.model_Cartn_y
22226_chem_comp_atom.model_Cartn_z
22227_chem_comp_atom.pdbx_model_Cartn_x_ideal
22228_chem_comp_atom.pdbx_model_Cartn_y_ideal
22229_chem_comp_atom.pdbx_model_Cartn_z_ideal
22230_chem_comp_atom.pdbx_component_atom_id
22231_chem_comp_atom.pdbx_component_comp_id
22232_chem_comp_atom.pdbx_ordinal
22233FAD PA AP P 0 1 N N R 21.838 0.805 23.170 -1.648 -0.629 -3.229 PA FAD 1
22234FAD O1A AO1 O 0 1 N N N 21.303 -0.519 22.722 -3.035 -1.088 -2.992 O1A FAD 2
22235FAD O2A AO2 O 0 1 N N N 21.242 1.938 22.745 -0.678 -1.906 -3.378 O2A FAD 3
22236FAD O5B AO5* O 0 1 N N N 21.519 0.682 24.644 -1.595 0.245 -4.580 O5B FAD 4
22237FAD C5B AC5* C 0 1 N N N 21.897 1.643 25.685 -2.036 -0.605 -5.640 C5B FAD 5
22238FAD C4B AC4* C 0 1 N N R 20.997 1.330 26.945 -2.009 0.169 -6.959 C4B FAD 6
22239FAD O4B AO4* O 0 1 N N N 21.460 2.224 28.053 -0.665 0.583 -7.256 O4B FAD 7
22240FAD C3B AC3* C 0 1 N N S 19.460 1.622 26.806 -2.476 -0.741 -8.111 C3B FAD 8
22241FAD O3B AO3* O 0 1 N N N 18.671 0.579 27.290 -3.639 -0.203 -8.744 O3B FAD 9
22242FAD C2B AC2* C 0 1 N N R 19.298 2.973 27.574 -1.277 -0.748 -9.095 C2B FAD 10
22243FAD O2B AO2* O 0 1 N N N 18.004 3.122 28.103 -1.728 -0.672 -10.449 O2B FAD 11
22244FAD C1B AC1* C 0 1 N N R 20.276 2.783 28.699 -0.518 0.541 -8.692 C1B FAD 12
22245FAD N9A AN9 N 0 1 Y N N 20.801 4.020 29.267 0.895 0.449 -9.063 N9A FAD 13
22246FAD C8A AC8 C 0 1 Y N N 21.154 5.153 28.575 1.889 -0.118 -8.322 C8A FAD 14
22247FAD N7A AN7 N 0 1 Y N N 21.668 6.097 29.360 3.023 -0.024 -8.953 N7A FAD 15
22248FAD C5A AC5 C 0 1 Y N N 21.563 5.585 30.631 2.830 0.606 -10.136 C5A FAD 16
22249FAD C6A AC6 C 0 1 Y N N 21.927 6.147 31.932 3.663 0.979 -11.205 C6A FAD 17
22250FAD N6A AN6 N 0 1 N N N 22.352 7.373 32.098 5.018 0.698 -11.178 N6A FAD 18
22251FAD N1A AN1 N 0 1 Y N N 21.585 5.362 32.997 3.119 1.607 -12.242 N1A FAD 19
22252FAD C2A AC2 C 0 1 Y N N 21.028 4.127 32.847 1.827 1.878 -12.277 C2A FAD 20
22253FAD N3A AN3 N 0 1 Y N N 20.758 3.492 31.695 1.010 1.549 -11.299 N3A FAD 21
22254FAD C4A AC4 C 0 1 Y N N 21.094 4.244 30.607 1.462 0.914 -10.223 C4A FAD 22
22255FAD N1 N1 N 0 1 N N N 21.113 -2.231 14.334 -1.933 0.360 8.321 N1 FAD 23
22256FAD C2 C2 C 0 1 N N N 21.370 -3.317 13.619 -2.802 1.033 9.070 C2 FAD 24
22257FAD O2 O2 O 0 1 N N N 22.472 -3.795 13.558 -3.970 1.043 8.721 O2 FAD 25
22258FAD N3 N3 N 0 1 N N N 20.335 -4.062 12.992 -2.474 1.701 10.185 N3 FAD 26
22259FAD C4 C4 C 0 1 N N N 19.064 -3.545 12.870 -1.197 1.734 10.634 C4 FAD 27
22260FAD O4 O4 O 0 1 N N N 18.201 -4.199 12.324 -0.897 2.340 11.644 O4 FAD 28
22261FAD C4X C4A C 0 1 N N N 18.842 -2.220 13.431 -0.184 1.003 9.842 C4X FAD 29
22262FAD N5 N5 N 0 1 N N N 17.621 -1.643 13.324 1.078 0.968 10.185 N5 FAD 30
22263FAD C5X C5A C 0 1 Y N N 17.401 -0.507 14.054 1.969 0.295 9.446 C5X FAD 31
22264FAD C6 C6 C 0 1 Y N N 16.092 0.030 14.034 3.324 0.270 9.833 C6 FAD 32
22265FAD C7 C7 C 0 1 Y N N 15.729 1.049 14.879 4.232 -0.412 9.082 C7 FAD 33
22266FAD C7M C7M C 0 1 N N N 14.319 1.587 14.859 5.679 -0.434 9.502 C7M FAD 34
22267FAD C8 C8 C 0 1 Y N N 16.666 1.547 15.852 3.841 -1.085 7.930 C8 FAD 35
22268FAD C8M C8M C 0 1 N N N 16.334 2.718 16.739 4.866 -1.832 7.116 C8M FAD 36
22269FAD C9 C9 C 0 1 Y N N 17.942 0.981 15.928 2.523 -1.082 7.529 C9 FAD 37
22270FAD C9A C9A C 0 1 Y N N 18.331 0.020 14.992 1.572 -0.393 8.278 C9A FAD 38
22271FAD N10 N10 N 0 1 N N N 19.633 -0.566 14.994 0.253 -0.382 7.877 N10 FAD 39
22272FAD C10 C10 C 0 1 N N N 19.892 -1.653 14.271 -0.649 0.301 8.634 C10 FAD 40
22273FAD "C1'" C1* C 0 1 N N N 20.685 0.069 15.813 -0.168 -1.093 6.668 "C1'" FAD 41
22274FAD "C2'" C2* C 0 1 N N S 21.054 -0.797 17.045 -0.070 -0.153 5.464 "C2'" FAD 42
22275FAD "O2'" O2* O 0 1 N N N 19.858 -1.073 17.768 -0.919 0.977 5.673 "O2'" FAD 43
22276FAD "C3'" C3* C 0 1 N N S 21.986 0.046 17.903 -0.511 -0.895 4.201 "C3'" FAD 44
22277FAD "O3'" O3* O 0 1 N N N 23.172 0.294 17.145 0.337 -2.026 3.992 "O3'" FAD 45
22278FAD "C4'" C4* C 0 1 N N R 22.378 -0.732 19.167 -0.413 0.044 2.997 "C4'" FAD 46
22279FAD "O4'" O4* O 0 1 N N N 21.231 -1.036 19.962 -1.262 1.174 3.206 "O4'" FAD 47
22280FAD "C5'" C5* C 0 1 N N N 23.375 0.117 19.918 -0.854 -0.697 1.734 "C5'" FAD 48
22281FAD "O5'" O5* O 0 1 N N N 23.884 -0.652 21.183 -0.763 0.179 0.610 "O5'" FAD 49
22282FAD P P P 0 1 N N R 24.507 0.103 22.345 -1.239 -0.662 -0.677 P FAD 50
22283FAD O1P O1P O 0 1 N N N 24.982 -0.991 23.309 -0.354 -1.835 -0.853 O1P FAD 51
22284FAD O2P O2P O 0 1 N N N 25.437 1.054 21.950 -2.754 -1.160 -0.462 O2P FAD 52
22285FAD O3P O3P O 0 1 N N N 23.473 0.866 23.032 -1.161 0.270 -1.987 O3P FAD 53
22286FAD HOA2 2HOA H 0 0 N N N 21.581 2.778 23.029 0.212 -1.564 -3.531 HOA2 FAD 54
22287FAD H51A AH51 H 0 0 N N N 22.988 1.637 25.912 -1.374 -1.468 -5.712 H51A FAD 55
22288FAD H52A AH52 H 0 0 N N N 21.828 2.704 25.349 -3.052 -0.942 -5.437 H52A FAD 56
22289FAD H4B AH4* H 0 1 N N N 21.108 0.232 27.108 -2.659 1.041 -6.890 H4B FAD 57
22290FAD H3B AH3* H 0 1 N N N 19.108 1.700 25.750 -2.674 -1.748 -7.744 H3B FAD 58
22291FAD HO3A AHO3 H 0 0 N N N 17.741 0.755 27.205 -3.845 -0.782 -9.490 HO3A FAD 59
22292FAD H2B AH2* H 0 1 N N N 19.466 3.869 26.932 -0.653 -1.630 -8.944 H2B FAD 60
22293FAD HO2A AHO2 H 0 0 N N N 17.905 3.943 28.570 -2.190 -1.501 -10.636 HO2A FAD 61
22294FAD H1B AH1* H 0 1 N N N 19.760 2.196 29.494 -0.978 1.416 -9.150 H1B FAD 62
22295FAD H8A AH8 H 0 1 N N N 21.035 5.292 27.487 1.754 -0.577 -7.354 H8A FAD 63
22296FAD H61A AH61 H 0 0 N N N 22.605 7.764 33.004 5.582 0.960 -11.922 H61A FAD 64
22297FAD H62A AH62 H 0 0 N N N 21.653 7.992 31.686 5.403 0.239 -10.415 H62A FAD 65
22298FAD H2A AH2 H 0 1 N N N 20.764 3.576 33.766 1.427 2.391 -13.139 H2A FAD 66
22299FAD HN3 HN3 H 0 1 N N N 20.509 -4.995 12.618 -3.164 2.169 10.679 HN3 FAD 67
22300FAD H6 H6 H 0 1 N N N 15.330 -0.358 13.337 3.641 0.792 10.723 H6 FAD 68
22301FAD HM71 1HM7 H 0 0 N N N 14.024 2.414 15.545 5.853 -1.285 10.162 HM71 FAD 69
22302FAD HM72 2HM7 H 0 0 N N N 14.074 1.892 13.815 6.313 -0.523 8.620 HM72 FAD 70
22303FAD HM73 3HM7 H 0 0 N N N 13.616 0.735 15.013 5.919 0.488 10.030 HM73 FAD 71
22304FAD HM81 1HM8 H 0 0 N N N 17.059 3.103 17.492 5.285 -1.167 6.361 HM81 FAD 72
22305FAD HM82 2HM8 H 0 0 N N N 16.034 3.569 16.084 5.662 -2.185 7.772 HM82 FAD 73
22306FAD HM83 3HM8 H 0 0 N N N 15.380 2.487 17.268 4.393 -2.684 6.628 HM83 FAD 74
22307FAD H9 H9 H 0 1 N N N 18.639 1.291 16.723 2.228 -1.609 6.634 H9 FAD 75
22308FAD "H1'1" 1H1* H 0 0 N N N 21.585 0.310 15.201 0.478 -1.955 6.508 "H1'1" FAD 76
22309FAD "H1'2" 2H1* H 0 0 N N N 20.396 1.103 16.114 -1.198 -1.428 6.784 "H1'2" FAD 77
22310FAD "H2'" H2* H 0 1 N N N 21.540 -1.757 16.755 0.959 0.182 5.348 "H2'" FAD 78
22311FAD "HO2'" *HO2 H 0 0 N N N 20.084 -1.603 18.522 -1.819 0.637 5.771 "HO2'" FAD 79
22312FAD "H3'" H3* H 0 1 N N N 21.479 0.996 18.193 -1.541 -1.231 4.317 "H3'" FAD 80
22313FAD "HO3'" *HO3 H 0 0 N N N 23.753 0.820 17.680 1.237 -1.686 3.894 "HO3'" FAD 81
22314FAD "H4'" H4* H 0 1 N N N 22.834 -1.714 18.902 0.616 0.379 2.881 "H4'" FAD 82
22315FAD "HO4'" *HO4 H 0 0 N N N 21.473 -1.517 20.744 -2.162 0.834 3.304 "HO4'" FAD 83
22316FAD "H5'1" 1H5* H 0 0 N N N 24.215 0.451 19.265 -0.207 -1.560 1.575 "H5'1" FAD 84
22317FAD "H5'2" 2H5* H 0 0 N N N 22.960 1.119 20.176 -1.884 -1.033 1.850 "H5'2" FAD 85
22318FAD HOP2 2HOP H 0 0 N N N 25.826 1.526 22.676 -3.296 -0.367 -0.351 HOP2 FAD 86
22319#
22320loop_
22321_chem_comp_bond.comp_id
22322_chem_comp_bond.atom_id_1
22323_chem_comp_bond.atom_id_2
22324_chem_comp_bond.value_order
22325_chem_comp_bond.pdbx_aromatic_flag
22326_chem_comp_bond.pdbx_stereo_config
22327_chem_comp_bond.pdbx_ordinal
22328FAD PA O1A DOUB N N 1
22329FAD PA O2A SING N N 2
22330FAD PA O5B SING N N 3
22331FAD PA O3P SING N N 4
22332FAD O2A HOA2 SING N N 5
22333FAD O5B C5B SING N N 6
22334FAD C5B C4B SING N N 7
22335FAD C5B H51A SING N N 8
22336FAD C5B H52A SING N N 9
22337FAD C4B O4B SING N N 10
22338FAD C4B C3B SING N N 11
22339FAD C4B H4B SING N N 12
22340FAD O4B C1B SING N N 13
22341FAD C3B O3B SING N N 14
22342FAD C3B C2B SING N N 15
22343FAD C3B H3B SING N N 16
22344FAD O3B HO3A SING N N 17
22345FAD C2B O2B SING N N 18
22346FAD C2B C1B SING N N 19
22347FAD C2B H2B SING N N 20
22348FAD O2B HO2A SING N N 21
22349FAD C1B N9A SING N N 22
22350FAD C1B H1B SING N N 23
22351FAD N9A C8A SING Y N 24
22352FAD N9A C4A SING Y N 25
22353FAD C8A N7A DOUB Y N 26
22354FAD C8A H8A SING N N 27
22355FAD N7A C5A SING Y N 28
22356FAD C5A C6A SING Y N 29
22357FAD C5A C4A DOUB Y N 30
22358FAD C6A N6A SING N N 31
22359FAD C6A N1A DOUB Y N 32
22360FAD N6A H61A SING N N 33
22361FAD N6A H62A SING N N 34
22362FAD N1A C2A SING Y N 35
22363FAD C2A N3A DOUB Y N 36
22364FAD C2A H2A SING N N 37
22365FAD N3A C4A SING Y N 38
22366FAD N1 C2 SING N N 39
22367FAD N1 C10 DOUB N N 40
22368FAD C2 O2 DOUB N N 41
22369FAD C2 N3 SING N N 42
22370FAD N3 C4 SING N N 43
22371FAD N3 HN3 SING N N 44
22372FAD C4 O4 DOUB N N 45
22373FAD C4 C4X SING N N 46
22374FAD C4X N5 DOUB N N 47
22375FAD C4X C10 SING N N 48
22376FAD N5 C5X SING N N 49
22377FAD C5X C6 DOUB Y N 50
22378FAD C5X C9A SING Y N 51
22379FAD C6 C7 SING Y N 52
22380FAD C6 H6 SING N N 53
22381FAD C7 C7M SING N N 54
22382FAD C7 C8 DOUB Y N 55
22383FAD C7M HM71 SING N N 56
22384FAD C7M HM72 SING N N 57
22385FAD C7M HM73 SING N N 58
22386FAD C8 C8M SING N N 59
22387FAD C8 C9 SING Y N 60
22388FAD C8M HM81 SING N N 61
22389FAD C8M HM82 SING N N 62
22390FAD C8M HM83 SING N N 63
22391FAD C9 C9A DOUB Y N 64
22392FAD C9 H9 SING N N 65
22393FAD C9A N10 SING N N 66
22394FAD N10 C10 SING N N 67
22395FAD N10 "C1'" SING N N 68
22396FAD "C1'" "C2'" SING N N 69
22397FAD "C1'" "H1'1" SING N N 70
22398FAD "C1'" "H1'2" SING N N 71
22399FAD "C2'" "O2'" SING N N 72
22400FAD "C2'" "C3'" SING N N 73
22401FAD "C2'" "H2'" SING N N 74
22402FAD "O2'" "HO2'" SING N N 75
22403FAD "C3'" "O3'" SING N N 76
22404FAD "C3'" "C4'" SING N N 77
22405FAD "C3'" "H3'" SING N N 78
22406FAD "O3'" "HO3'" SING N N 79
22407FAD "C4'" "O4'" SING N N 80
22408FAD "C4'" "C5'" SING N N 81
22409FAD "C4'" "H4'" SING N N 82
22410FAD "O4'" "HO4'" SING N N 83
22411FAD "C5'" "O5'" SING N N 84
22412FAD "C5'" "H5'1" SING N N 85
22413FAD "C5'" "H5'2" SING N N 86
22414FAD "O5'" P SING N N 87
22415FAD P O1P DOUB N N 88
22416FAD P O2P SING N N 89
22417FAD P O3P SING N N 90
22418FAD O2P HOP2 SING N N 91
22419#
22420loop_
22421_pdbx_chem_comp_descriptor.comp_id
22422_pdbx_chem_comp_descriptor.type
22423_pdbx_chem_comp_descriptor.program
22424_pdbx_chem_comp_descriptor.program_version
22425_pdbx_chem_comp_descriptor.descriptor
22426FAD SMILES ACDLabs 10.04 "O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C"
22427FAD SMILES_CANONICAL CACTVS 3.341 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C"
22428FAD SMILES CACTVS 3.341 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C"
22429FAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O"
22430FAD SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O"
22431FAD InChI InChI 1.03
22432;InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
22433;
22434FAD InChIKey InChI 1.03 VWWQXMAJTJZDQX-UYBVJOGSSA-N
22435#
22436loop_
22437_pdbx_chem_comp_identifier.comp_id
22438_pdbx_chem_comp_identifier.type
22439_pdbx_chem_comp_identifier.program
22440_pdbx_chem_comp_identifier.program_version
22441_pdbx_chem_comp_identifier.identifier
22442FAD "SYSTEMATIC NAME" ACDLabs 10.04
22443"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)"
22444FAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate"
22445#
22446loop_
22447_pdbx_chem_comp_audit.comp_id
22448_pdbx_chem_comp_audit.action_type
22449_pdbx_chem_comp_audit.date
22450_pdbx_chem_comp_audit.processing_site
22451FAD "Create component" 1999-07-08 EBI
22452FAD "Modify descriptor" 2011-06-04 RCSB
22453#
22454
22455
22456data_HIS_LSN3_DHE2
22457#
22458_chem_comp.id HIS_LSN3_DHE2
22459_chem_comp.name "L-HISTIDINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2"
22460_chem_comp.type "L-PEPTIDE LINKING"
22461_chem_comp.pdbx_type ATOMP
22462_chem_comp.formula "C6 H9 N3 O"
22463_chem_comp.mon_nstd_parent_comp_id HIS
22464_chem_comp.pdbx_synonyms ?
22465_chem_comp.pdbx_formal_charge 0
22466_chem_comp.pdbx_initial_date 2006-12-22
22467_chem_comp.pdbx_modified_date 2008-04-15
22468_chem_comp.pdbx_ambiguous_flag N
22469_chem_comp.pdbx_release_status REL
22470_chem_comp.pdbx_replaced_by ?
22471_chem_comp.pdbx_replaces ?
22472_chem_comp.formula_weight 139.155
22473_chem_comp.one_letter_code H
22474_chem_comp.three_letter_code HIS
22475_chem_comp.pdbx_model_coordinates_details ?
22476_chem_comp.pdbx_model_coordinates_missing_flag N
22477_chem_comp.pdbx_ideal_coordinates_details Corina
22478_chem_comp.pdbx_ideal_coordinates_missing_flag N
22479_chem_comp.pdbx_model_coordinates_db_code ?
22480_chem_comp.pdbx_processing_site ?
22481#
22482loop_
22483_chem_comp_atom.comp_id
22484_chem_comp_atom.atom_id
22485_chem_comp_atom.alt_atom_id
22486_chem_comp_atom.type_symbol
22487_chem_comp_atom.charge
22488_chem_comp_atom.pdbx_align
22489_chem_comp_atom.pdbx_aromatic_flag
22490_chem_comp_atom.pdbx_leaving_atom_flag
22491_chem_comp_atom.pdbx_stereo_config
22492_chem_comp_atom.model_Cartn_x
22493_chem_comp_atom.model_Cartn_y
22494_chem_comp_atom.model_Cartn_z
22495_chem_comp_atom.pdbx_model_Cartn_x_ideal
22496_chem_comp_atom.pdbx_model_Cartn_y_ideal
22497_chem_comp_atom.pdbx_model_Cartn_z_ideal
22498_chem_comp_atom.pdbx_ordinal
22499HIS_LSN3_DHE2 N N N 1 1 N N N 33.472 42.685 -4.610 1.327 1.319 0.446 1
22500HIS_LSN3_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.416 -0.117 0.152 2
22501HIS_LSN3_DHE2 C C C -1 1 N N N 33.773 42.279 -7.040 2.801 -0.444 -0.344 3
22502HIS_LSN3_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 3.760 -0.230 0.358 4
22503HIS_LSN3_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.390 -0.483 -0.922 5
22504HIS_LSN3_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -1.000 -0.272 -0.382 6
22505HIS_LSN3_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 -1.776 0.845 -0.537 7
22506HIS_LSN3_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.722 -1.149 0.343 8
22507HIS_LSN3_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -2.942 0.614 0.103 9
22508HIS_LSN3_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 -2.903 -0.581 0.627 10
22509HIS_LSN3_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 1.212 -0.687 1.059 11
22510HIS_LSN3_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.539 0.150 -1.797 12
22511HIS_LSN3_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.516 -1.528 -1.204 13
22512HIS_LSN3_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 -1.533 1.652 -1.017 14
22513HIS_LSN3_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.404 -2.137 0.643 15
22514HIS_LSN3_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.772 1.303 0.168 16
22515HIS_LSN3_DHE2 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 1.517 1.846 -0.393 17
22516HIS_LSN3_DHE2 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 0.400 1.537 0.778 18
22517HIS_LSN3_DHE2 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 2.004 1.560 1.155 19
22518#
22519loop_
22520_chem_comp_bond.comp_id
22521_chem_comp_bond.atom_id_1
22522_chem_comp_bond.atom_id_2
22523_chem_comp_bond.value_order
22524_chem_comp_bond.pdbx_aromatic_flag
22525_chem_comp_bond.pdbx_stereo_config
22526_chem_comp_bond.pdbx_ordinal
22527HIS_LSN3_DHE2 N CA SING N N 1
22528HIS_LSN3_DHE2 CA C SING N N 2
22529HIS_LSN3_DHE2 CA CB SING N N 3
22530HIS_LSN3_DHE2 CA HA SING N N 4
22531HIS_LSN3_DHE2 C O DOUB N N 5
22532HIS_LSN3_DHE2 CB CG SING N N 6
22533HIS_LSN3_DHE2 CB HB2 SING N N 7
22534HIS_LSN3_DHE2 CB HB3 SING N N 8
22535HIS_LSN3_DHE2 CG ND1 SING Y N 9
22536HIS_LSN3_DHE2 CG CD2 DOUB Y N 10
22537HIS_LSN3_DHE2 ND1 CE1 DOUB Y N 11
22538HIS_LSN3_DHE2 ND1 HD1 SING N N 12
22539HIS_LSN3_DHE2 CD2 NE2 SING Y N 13
22540HIS_LSN3_DHE2 CD2 HD2 SING N N 14
22541HIS_LSN3_DHE2 CE1 NE2 SING Y N 15
22542HIS_LSN3_DHE2 CE1 HE1 SING N N 16
22543HIS_LSN3_DHE2 H1 N SING N N 17
22544HIS_LSN3_DHE2 H2 N SING N N 18
22545HIS_LSN3_DHE2 H3 N SING N N 19
22546#
22547loop_
22548_pdbx_chem_comp_descriptor.comp_id
22549_pdbx_chem_comp_descriptor.type
22550_pdbx_chem_comp_descriptor.program
22551_pdbx_chem_comp_descriptor.program_version
22552_pdbx_chem_comp_descriptor.descriptor
22553HIS_LSN3_DHE2 SMILES ACDLabs 10.04 O=[C-]C(Cc1[nH+]c[n-]c1)[NH3+]
22554HIS_LSN3_DHE2 InChI InChI 1.01 InChI=1/C6H7N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5H,1,7H2/q-2/p+2/t5-/m0/s1
22555HIS_LSN3_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[n-]c[nH+]1)[C-]=O
22556HIS_LSN3_DHE2 SMILES CACTVS 3.341 [NH3+][CH](Cc1c[n-]c[nH+]1)[C-]=O
22557HIS_LSN3_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)C[C@@H]([C-]=O)[NH3+]
22558HIS_LSN3_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)CC([C-]=O)[NH3+]
22559#
22560loop_
22561_pdbx_chem_comp_identifier.comp_id
22562_pdbx_chem_comp_identifier.type
22563_pdbx_chem_comp_identifier.program
22564_pdbx_chem_comp_identifier.program_version
22565_pdbx_chem_comp_identifier.identifier
22566HIS_LSN3_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 4-[(2S)-2-ammonio-3-oxopropan-3-idyl]imidazol-3-ium-1-ide
22567HIS_LSN3_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-imidazol-3-ium-1-id-4-yl-3-oxo-propan-2-yl]azanium
22568#
22569
22570
22571data_MG
22572#
22573_chem_comp.id MG
22574_chem_comp.name "MAGNESIUM ION"
22575_chem_comp.type NON-POLYMER
22576_chem_comp.pdbx_type HETAI
22577_chem_comp.formula Mg
22578_chem_comp.mon_nstd_parent_comp_id ?
22579_chem_comp.pdbx_synonyms ?
22580_chem_comp.pdbx_formal_charge 2
22581_chem_comp.pdbx_initial_date 1999-07-08
22582_chem_comp.pdbx_modified_date 2011-06-04
22583_chem_comp.pdbx_ambiguous_flag N
22584_chem_comp.pdbx_release_status REL
22585_chem_comp.pdbx_replaced_by ?
22586_chem_comp.pdbx_replaces ?
22587_chem_comp.formula_weight 24.305
22588_chem_comp.one_letter_code ?
22589_chem_comp.three_letter_code MG
22590_chem_comp.pdbx_model_coordinates_details ?
22591_chem_comp.pdbx_model_coordinates_missing_flag N
22592_chem_comp.pdbx_ideal_coordinates_details ?
22593_chem_comp.pdbx_ideal_coordinates_missing_flag N
22594_chem_comp.pdbx_model_coordinates_db_code ?
22595_chem_comp.pdbx_subcomponent_list ?
22596_chem_comp.pdbx_processing_site PDBJ
22597#
22598_chem_comp_atom.comp_id MG
22599_chem_comp_atom.atom_id MG
22600_chem_comp_atom.alt_atom_id MG
22601_chem_comp_atom.type_symbol MG
22602_chem_comp_atom.charge 2
22603_chem_comp_atom.pdbx_align 0
22604_chem_comp_atom.pdbx_aromatic_flag N
22605_chem_comp_atom.pdbx_leaving_atom_flag N
22606_chem_comp_atom.pdbx_stereo_config N
22607_chem_comp_atom.model_Cartn_x 0.000
22608_chem_comp_atom.model_Cartn_y 0.000
22609_chem_comp_atom.model_Cartn_z 0.000
22610_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
22611_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
22612_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
22613_chem_comp_atom.pdbx_component_atom_id MG
22614_chem_comp_atom.pdbx_component_comp_id MG
22615_chem_comp_atom.pdbx_ordinal 1
22616#
22617loop_
22618_pdbx_chem_comp_descriptor.comp_id
22619_pdbx_chem_comp_descriptor.type
22620_pdbx_chem_comp_descriptor.program
22621_pdbx_chem_comp_descriptor.program_version
22622_pdbx_chem_comp_descriptor.descriptor
22623MG SMILES ACDLabs 10.04 "[Mg+2]"
22624MG SMILES_CANONICAL CACTVS 3.341 "[Mg++]"
22625MG SMILES CACTVS 3.341 "[Mg++]"
22626MG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Mg+2]"
22627MG SMILES "OpenEye OEToolkits" 1.5.0 "[Mg+2]"
22628MG InChI InChI 1.03 InChI=1S/Mg/q+2
22629MG InChIKey InChI 1.03 JLVVSXFLKOJNIY-UHFFFAOYSA-N
22630#
22631loop_
22632_pdbx_chem_comp_identifier.comp_id
22633_pdbx_chem_comp_identifier.type
22634_pdbx_chem_comp_identifier.program
22635_pdbx_chem_comp_identifier.program_version
22636_pdbx_chem_comp_identifier.identifier
22637MG "SYSTEMATIC NAME" ACDLabs 10.04 magnesium
22638MG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "magnesium(+2) cation"
22639#
22640loop_
22641_pdbx_chem_comp_audit.comp_id
22642_pdbx_chem_comp_audit.action_type
22643_pdbx_chem_comp_audit.date
22644_pdbx_chem_comp_audit.processing_site
22645MG "Create component" 1999-07-08 PDBJ
22646MG "Modify descriptor" 2011-06-04 RCSB
22647#
22648
22649
22650data_THM
22651#
22652_chem_comp.id THM
22653_chem_comp.name THYMIDINE
22654_chem_comp.type "DNA OH 5 prime terminus"
22655_chem_comp.pdbx_type ATOMN
22656_chem_comp.formula "C10 H14 N2 O5"
22657_chem_comp.mon_nstd_parent_comp_id ?
22658_chem_comp.pdbx_synonyms
22659;DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE
22660;
22661_chem_comp.pdbx_formal_charge 0
22662_chem_comp.pdbx_initial_date 1999-07-08
22663_chem_comp.pdbx_modified_date 2020-06-17
22664_chem_comp.pdbx_ambiguous_flag N
22665_chem_comp.pdbx_release_status REL
22666_chem_comp.pdbx_replaced_by ?
22667_chem_comp.pdbx_replaces ?
22668_chem_comp.formula_weight 242.229
22669_chem_comp.one_letter_code ?
22670_chem_comp.three_letter_code THM
22671_chem_comp.pdbx_model_coordinates_details ?
22672_chem_comp.pdbx_model_coordinates_missing_flag N
22673_chem_comp.pdbx_ideal_coordinates_details ?
22674_chem_comp.pdbx_ideal_coordinates_missing_flag N
22675_chem_comp.pdbx_model_coordinates_db_code 1KIM
22676_chem_comp.pdbx_subcomponent_list ?
22677_chem_comp.pdbx_processing_site EBI
22678#
22679loop_
22680_chem_comp_atom.comp_id
22681_chem_comp_atom.atom_id
22682_chem_comp_atom.alt_atom_id
22683_chem_comp_atom.type_symbol
22684_chem_comp_atom.charge
22685_chem_comp_atom.pdbx_align
22686_chem_comp_atom.pdbx_aromatic_flag
22687_chem_comp_atom.pdbx_leaving_atom_flag
22688_chem_comp_atom.pdbx_stereo_config
22689_chem_comp_atom.model_Cartn_x
22690_chem_comp_atom.model_Cartn_y
22691_chem_comp_atom.model_Cartn_z
22692_chem_comp_atom.pdbx_model_Cartn_x_ideal
22693_chem_comp_atom.pdbx_model_Cartn_y_ideal
22694_chem_comp_atom.pdbx_model_Cartn_z_ideal
22695_chem_comp_atom.pdbx_component_atom_id
22696_chem_comp_atom.pdbx_component_comp_id
22697_chem_comp_atom.pdbx_ordinal
22698THM "O5'" O5* O 0 1 N N N 17.080 94.434 44.011 2.274 -0.724 -3.790 "O5'" THM 1
22699THM "C5'" C5* C 0 1 N N N 16.780 95.210 45.165 1.208 0.202 -3.574 "C5'" THM 2
22700THM "C4'" C4* C 0 1 N N R 17.626 96.447 45.302 0.116 -0.463 -2.735 "C4'" THM 3
22701THM "O4'" O4* O 0 1 N N N 18.982 96.128 45.630 0.600 -0.760 -1.406 "O4'" THM 4
22702THM "C3'" C3* C 0 1 N N S 17.760 97.332 44.178 -1.055 0.519 -2.484 "C3'" THM 5
22703THM "O3'" O3* O 0 1 N N N 18.323 98.514 44.657 -1.993 0.481 -3.562 "O3'" THM 6
22704THM "C2'" C2* C 0 1 N N N 18.903 96.738 43.506 -1.681 -0.046 -1.186 "C2'" THM 7
22705THM "C1'" C1* C 0 1 N N R 19.875 96.449 44.597 -0.554 -0.889 -0.560 "C1'" THM 8
22706THM N1 N1 N 0 1 N N N 20.731 95.216 44.411 -0.246 -0.391 0.782 N1 THM 9
22707THM C2 C2 C 0 1 N N N 22.075 95.429 44.582 0.165 0.879 0.943 C2 THM 10
22708THM O2 O2 O 0 1 N N N 22.533 96.539 44.822 0.278 1.600 -0.029 O2 THM 11
22709THM N3 N3 N 0 1 N N N 22.877 94.370 44.420 0.454 1.363 2.165 N3 THM 12
22710THM C4 C4 C 0 1 N N N 22.432 93.082 44.088 0.329 0.578 3.254 C4 THM 13
22711THM O4 O4 O 0 1 N N N 23.259 92.155 43.945 0.590 1.015 4.360 O4 THM 14
22712THM C5 C5 C 0 1 N N N 20.989 92.899 43.924 -0.098 -0.762 3.099 C5 THM 15
22713THM C5M C5M C 0 1 N N N 20.433 91.458 43.577 -0.241 -1.662 4.299 C5M THM 16
22714THM C6 C6 C 0 1 N N N 20.205 93.954 44.081 -0.382 -1.222 1.861 C6 THM 17
22715THM "HO5'" *HO5 H 0 0 N N N 16.545 93.653 43.924 2.939 -0.266 -4.322 "HO5'" THM 18
22716THM "H5'1" 1H5* H 0 0 N N N 15.696 95.470 45.192 0.792 0.508 -4.534 "H5'1" THM 19
22717THM "H5'2" 2H5* H 0 0 N N N 16.845 94.585 46.086 1.588 1.077 -3.047 "H5'2" THM 20
22718THM "H4'" H4* H 0 1 N N N 17.039 96.972 46.091 -0.241 -1.370 -3.222 "H4'" THM 21
22719THM "H3'" H3* H 0 1 N N N 16.814 97.484 43.606 -0.686 1.532 -2.328 "H3'" THM 22
22720THM "HO3'" *HO3 H 0 0 N N N 18.411 99.099 43.913 -2.738 1.040 -3.303 "HO3'" THM 23
22721THM "H2'1" 1H2* H 0 0 N N N 18.649 95.852 42.877 -2.542 -0.673 -1.420 "H2'1" THM 24
22722THM "H2'2" 2H2* H 0 0 N N N 19.319 97.362 42.681 -1.969 0.764 -0.517 "H2'2" THM 25
22723THM "H1'" H1* H 0 1 N N N 20.593 97.293 44.715 -0.859 -1.934 -0.506 "H1'" THM 26
22724THM HN3 HN3 H 0 1 N N N 23.871 94.552 44.555 0.750 2.281 2.263 HN3 THM 27
22725THM HM51 1HM5 H 0 0 N N N 19.333 91.318 43.452 0.031 -1.112 5.200 HM51 THM 28
22726THM HM52 2HM5 H 0 0 N N N 20.948 91.085 42.661 -1.275 -1.999 4.378 HM52 THM 29
22727THM HM53 3HM5 H 0 0 N N N 20.801 90.736 44.343 0.414 -2.525 4.186 HM53 THM 30
22728THM H6 H6 H 0 1 N N N 19.124 93.783 43.938 -0.713 -2.240 1.723 H6 THM 31
22729#
22730loop_
22731_chem_comp_bond.comp_id
22732_chem_comp_bond.atom_id_1
22733_chem_comp_bond.atom_id_2
22734_chem_comp_bond.value_order
22735_chem_comp_bond.pdbx_aromatic_flag
22736_chem_comp_bond.pdbx_stereo_config
22737_chem_comp_bond.pdbx_ordinal
22738THM "O5'" "C5'" SING N N 1
22739THM "O5'" "HO5'" SING N N 2
22740THM "C5'" "C4'" SING N N 3
22741THM "C5'" "H5'1" SING N N 4
22742THM "C5'" "H5'2" SING N N 5
22743THM "C4'" "O4'" SING N N 6
22744THM "C4'" "C3'" SING N N 7
22745THM "C4'" "H4'" SING N N 8
22746THM "O4'" "C1'" SING N N 9
22747THM "C3'" "O3'" SING N N 10
22748THM "C3'" "C2'" SING N N 11
22749THM "C3'" "H3'" SING N N 12
22750THM "O3'" "HO3'" SING N N 13
22751THM "C2'" "C1'" SING N N 14
22752THM "C2'" "H2'1" SING N N 15
22753THM "C2'" "H2'2" SING N N 16
22754THM "C1'" N1 SING N N 17
22755THM "C1'" "H1'" SING N N 18
22756THM N1 C2 SING N N 19
22757THM N1 C6 SING N N 20
22758THM C2 O2 DOUB N N 21
22759THM C2 N3 SING N N 22
22760THM N3 C4 SING N N 23
22761THM N3 HN3 SING N N 24
22762THM C4 O4 DOUB N N 25
22763THM C4 C5 SING N N 26
22764THM C5 C5M SING N N 27
22765THM C5 C6 DOUB N N 28
22766THM C5M HM51 SING N N 29
22767THM C5M HM52 SING N N 30
22768THM C5M HM53 SING N N 31
22769THM C6 H6 SING N N 32
22770#
22771loop_
22772_pdbx_chem_comp_descriptor.comp_id
22773_pdbx_chem_comp_descriptor.type
22774_pdbx_chem_comp_descriptor.program
22775_pdbx_chem_comp_descriptor.program_version
22776_pdbx_chem_comp_descriptor.descriptor
22777THM SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO"
22778THM SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O"
22779THM SMILES CACTVS 3.341 "CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O"
22780THM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O"
22781THM SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O"
22782THM InChI InChI 1.03 "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1"
22783THM InChIKey InChI 1.03 IQFYYKKMVGJFEH-XLPZGREQSA-N
22784#
22785loop_
22786_pdbx_chem_comp_identifier.comp_id
22787_pdbx_chem_comp_identifier.type
22788_pdbx_chem_comp_identifier.program
22789_pdbx_chem_comp_identifier.program_version
22790_pdbx_chem_comp_identifier.identifier
22791THM "SYSTEMATIC NAME" ACDLabs 10.04 thymidine
22792THM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione"
22793#
22794loop_
22795_pdbx_chem_comp_audit.comp_id
22796_pdbx_chem_comp_audit.action_type
22797_pdbx_chem_comp_audit.date
22798_pdbx_chem_comp_audit.processing_site
22799THM "Create component" 1999-07-08 EBI
22800THM "Modify descriptor" 2011-06-04 RCSB
22801THM "Modify linking type" 2017-08-21 RCSB
22802THM "Modify synonyms" 2020-06-05 PDBE
22803#
22804
22805
22806data_OH
22807#
22808_chem_comp.id OH
22809_chem_comp.name "HYDROXIDE ION"
22810_chem_comp.type NON-POLYMER
22811_chem_comp.pdbx_type HETAI
22812_chem_comp.formula "H O"
22813_chem_comp.mon_nstd_parent_comp_id ?
22814_chem_comp.pdbx_synonyms ?
22815_chem_comp.pdbx_formal_charge -1
22816_chem_comp.pdbx_initial_date 1999-07-08
22817_chem_comp.pdbx_modified_date 2011-06-04
22818_chem_comp.pdbx_ambiguous_flag N
22819_chem_comp.pdbx_release_status REL
22820_chem_comp.pdbx_replaced_by ?
22821_chem_comp.pdbx_replaces ?
22822_chem_comp.formula_weight 17.007
22823_chem_comp.one_letter_code ?
22824_chem_comp.three_letter_code OH
22825_chem_comp.pdbx_model_coordinates_details ?
22826_chem_comp.pdbx_model_coordinates_missing_flag N
22827_chem_comp.pdbx_ideal_coordinates_details ?
22828_chem_comp.pdbx_ideal_coordinates_missing_flag N
22829_chem_comp.pdbx_model_coordinates_db_code 1MUW
22830_chem_comp.pdbx_subcomponent_list ?
22831_chem_comp.pdbx_processing_site RCSB
22832#
22833loop_
22834_chem_comp_atom.comp_id
22835_chem_comp_atom.atom_id
22836_chem_comp_atom.alt_atom_id
22837_chem_comp_atom.type_symbol
22838_chem_comp_atom.charge
22839_chem_comp_atom.pdbx_align
22840_chem_comp_atom.pdbx_aromatic_flag
22841_chem_comp_atom.pdbx_leaving_atom_flag
22842_chem_comp_atom.pdbx_stereo_config
22843_chem_comp_atom.model_Cartn_x
22844_chem_comp_atom.model_Cartn_y
22845_chem_comp_atom.model_Cartn_z
22846_chem_comp_atom.pdbx_model_Cartn_x_ideal
22847_chem_comp_atom.pdbx_model_Cartn_y_ideal
22848_chem_comp_atom.pdbx_model_Cartn_z_ideal
22849_chem_comp_atom.pdbx_component_atom_id
22850_chem_comp_atom.pdbx_component_comp_id
22851_chem_comp_atom.pdbx_ordinal
22852OH O O O -1 1 N N N 14.860 37.830 7.076 0.000 0.000 -0.057 O OH 1
22853OH HO HO H 0 1 N N N 14.639 37.284 6.477 0.000 0.000 0.909 HO OH 2
22854#
22855_chem_comp_bond.comp_id OH
22856_chem_comp_bond.atom_id_1 O
22857_chem_comp_bond.atom_id_2 HO
22858_chem_comp_bond.value_order SING
22859_chem_comp_bond.pdbx_aromatic_flag N
22860_chem_comp_bond.pdbx_stereo_config N
22861_chem_comp_bond.pdbx_ordinal 1
22862#
22863loop_
22864_pdbx_chem_comp_descriptor.comp_id
22865_pdbx_chem_comp_descriptor.type
22866_pdbx_chem_comp_descriptor.program
22867_pdbx_chem_comp_descriptor.program_version
22868_pdbx_chem_comp_descriptor.descriptor
22869OH SMILES ACDLabs 10.04 "[OH-]"
22870OH SMILES_CANONICAL CACTVS 3.341 "[OH-]"
22871OH SMILES CACTVS 3.341 "[OH-]"
22872OH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[OH-]"
22873OH SMILES "OpenEye OEToolkits" 1.5.0 "[OH-]"
22874OH InChI InChI 1.03 InChI=1S/H2O/h1H2/p-1
22875OH InChIKey InChI 1.03 XLYOFNOQVPJJNP-UHFFFAOYSA-M
22876#
22877loop_
22878_pdbx_chem_comp_identifier.comp_id
22879_pdbx_chem_comp_identifier.type
22880_pdbx_chem_comp_identifier.program
22881_pdbx_chem_comp_identifier.program_version
22882_pdbx_chem_comp_identifier.identifier
22883OH "SYSTEMATIC NAME" ACDLabs 10.04 hydroxide
22884OH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hydroxide
22885#
22886loop_
22887_pdbx_chem_comp_audit.comp_id
22888_pdbx_chem_comp_audit.action_type
22889_pdbx_chem_comp_audit.date
22890_pdbx_chem_comp_audit.processing_site
22891OH "Create component" 1999-07-08 RCSB
22892OH "Modify descriptor" 2011-06-04 RCSB
22893#
22894
22895
22896data_TYV
22897#
22898_chem_comp.id TYV
22899_chem_comp.name TYVELOSE
22900_chem_comp.type "D-saccharide, alpha linking"
22901_chem_comp.pdbx_type ATOMS
22902_chem_comp.formula "C6 H12 O4"
22903_chem_comp.mon_nstd_parent_comp_id ?
22904_chem_comp.pdbx_synonyms ?
22905_chem_comp.pdbx_formal_charge 0
22906_chem_comp.pdbx_initial_date 1999-07-08
22907_chem_comp.pdbx_modified_date 2019-12-09
22908_chem_comp.pdbx_ambiguous_flag N
22909_chem_comp.pdbx_release_status REL
22910_chem_comp.pdbx_replaced_by ?
22911_chem_comp.pdbx_replaces ?
22912_chem_comp.formula_weight 148.157
22913_chem_comp.one_letter_code ?
22914_chem_comp.three_letter_code TYV
22915_chem_comp.pdbx_model_coordinates_details ?
22916_chem_comp.pdbx_model_coordinates_missing_flag N
22917_chem_comp.pdbx_ideal_coordinates_details ?
22918_chem_comp.pdbx_ideal_coordinates_missing_flag N
22919_chem_comp.pdbx_model_coordinates_db_code 1TYU
22920_chem_comp.pdbx_subcomponent_list ?
22921_chem_comp.pdbx_processing_site EBI
22922#
22923loop_
22924_chem_comp_atom.comp_id
22925_chem_comp_atom.atom_id
22926_chem_comp_atom.alt_atom_id
22927_chem_comp_atom.type_symbol
22928_chem_comp_atom.charge
22929_chem_comp_atom.pdbx_align
22930_chem_comp_atom.pdbx_aromatic_flag
22931_chem_comp_atom.pdbx_leaving_atom_flag
22932_chem_comp_atom.pdbx_stereo_config
22933_chem_comp_atom.model_Cartn_x
22934_chem_comp_atom.model_Cartn_y
22935_chem_comp_atom.model_Cartn_z
22936_chem_comp_atom.pdbx_model_Cartn_x_ideal
22937_chem_comp_atom.pdbx_model_Cartn_y_ideal
22938_chem_comp_atom.pdbx_model_Cartn_z_ideal
22939_chem_comp_atom.pdbx_component_atom_id
22940_chem_comp_atom.pdbx_component_comp_id
22941_chem_comp_atom.pdbx_ordinal
22942TYV C1 C1 C 0 1 N N S 69.317 48.244 89.220 0.817 0.061 -1.355 C1 TYV 1
22943TYV C2 C2 C 0 1 N N S 68.902 48.540 87.774 -0.704 0.093 -1.511 C2 TYV 2
22944TYV C3 C3 C 0 1 N N N 70.109 48.443 86.820 -1.322 0.716 -0.253 C3 TYV 3
22945TYV C4 C4 C 0 1 N N S 71.266 49.309 87.339 -0.807 -0.045 0.972 C4 TYV 4
22946TYV C5 C5 C 0 1 N N R 71.610 48.888 88.760 0.722 -0.065 0.941 C5 TYV 5
22947TYV C6 C6 C 0 1 N N N 72.741 49.678 89.378 1.247 -0.793 2.180 C6 TYV 6
22948TYV O1 O1 O 0 1 N Y N 69.567 46.872 89.379 1.302 1.391 -1.159 O1 TYV 7
22949TYV O2 O2 O 0 1 N N N 68.332 49.839 87.709 -1.196 -1.237 -1.678 O2 TYV 8
22950TYV O4 O4 O 0 1 N N N 72.402 49.158 86.509 -1.252 0.608 2.163 O4 TYV 9
22951TYV O5 O5 O 0 1 N N N 70.442 49.049 89.607 1.171 -0.742 -0.231 O5 TYV 10
22952TYV H1 H1 H 0 1 N N N 68.477 48.516 89.901 1.265 -0.358 -2.256 H1 TYV 11
22953TYV H2 H2 H 0 1 N N N 68.150 47.781 87.453 -0.969 0.692 -2.382 H2 TYV 12
22954TYV H31 1H3 H 0 1 N N N 70.422 47.386 86.651 -1.030 1.764 -0.183 H31 TYV 13
22955TYV H32 2H3 H 0 1 N N N 69.832 48.701 85.771 -2.408 0.638 -0.303 H32 TYV 14
22956TYV H4 H4 H 0 1 N N N 70.954 50.379 87.328 -1.187 -1.066 0.953 H4 TYV 15
22957TYV H5 H5 H 0 1 N N N 71.939 47.825 88.691 1.098 0.957 0.935 H5 TYV 16
22958TYV H61 1H6 H 0 1 N N N 72.993 49.369 90.419 2.337 -0.806 2.160 H61 TYV 17
22959TYV H62 2H6 H 0 1 N N N 73.646 49.639 88.728 0.906 -0.275 3.077 H62 TYV 18
22960TYV H63 3H6 H 0 1 N N N 72.524 50.770 89.334 0.872 -1.816 2.187 H63 TYV 19
22961TYV HO1 HO1 H 0 1 N Y N 69.824 46.688 90.275 2.262 1.329 -1.071 HO1 TYV 20
22962TYV HO2 HO2 H 0 1 N Y N 68.074 50.022 86.813 -0.777 -1.592 -2.474 HO2 TYV 21
22963TYV HO4 HO4 H 0 1 N Y N 73.117 49.693 86.830 -2.218 0.605 2.138 HO4 TYV 22
22964#
22965loop_
22966_chem_comp_bond.comp_id
22967_chem_comp_bond.atom_id_1
22968_chem_comp_bond.atom_id_2
22969_chem_comp_bond.value_order
22970_chem_comp_bond.pdbx_aromatic_flag
22971_chem_comp_bond.pdbx_stereo_config
22972_chem_comp_bond.pdbx_ordinal
22973TYV C1 C2 SING N N 1
22974TYV C1 O1 SING N N 2
22975TYV C1 O5 SING N N 3
22976TYV C1 H1 SING N N 4
22977TYV C2 C3 SING N N 5
22978TYV C2 O2 SING N N 6
22979TYV C2 H2 SING N N 7
22980TYV C3 C4 SING N N 8
22981TYV C3 H31 SING N N 9
22982TYV C3 H32 SING N N 10
22983TYV C4 C5 SING N N 11
22984TYV C4 O4 SING N N 12
22985TYV C4 H4 SING N N 13
22986TYV C5 C6 SING N N 14
22987TYV C5 O5 SING N N 15
22988TYV C5 H5 SING N N 16
22989TYV C6 H61 SING N N 17
22990TYV C6 H62 SING N N 18
22991TYV C6 H63 SING N N 19
22992TYV O1 HO1 SING N N 20
22993TYV O2 HO2 SING N N 21
22994TYV O4 HO4 SING N N 22
22995#
22996loop_
22997_pdbx_chem_comp_descriptor.comp_id
22998_pdbx_chem_comp_descriptor.type
22999_pdbx_chem_comp_descriptor.program
23000_pdbx_chem_comp_descriptor.program_version
23001_pdbx_chem_comp_descriptor.descriptor
23002TYV SMILES ACDLabs 10.04 "OC1C(OC(O)C(O)C1)C"
23003TYV SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O"
23004TYV SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)C[CH]1O"
23005TYV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H](C[C@@H]([C@H](O1)O)O)O"
23006TYV SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CC(C(O1)O)O)O"
23007TYV InChI InChI 1.03 "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1"
23008TYV InChIKey InChI 1.03 KYPWIZMAJMNPMJ-VANKVMQKSA-N
23009#
23010loop_
23011_pdbx_chem_comp_identifier.comp_id
23012_pdbx_chem_comp_identifier.type
23013_pdbx_chem_comp_identifier.program
23014_pdbx_chem_comp_identifier.program_version
23015_pdbx_chem_comp_identifier.identifier
23016TYV "SYSTEMATIC NAME" ACDLabs 10.04 3,6-dideoxy-alpha-D-arabino-hexopyranose
23017TYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,5S,6R)-6-methyloxane-2,3,5-triol"
23018TYV "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DTyva
23019TYV "COMMON NAME" GMML 1.0 a-D-Tyvelopyranose
23020TYV "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-3-deoxy-Rhap
23021TYV "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Tyv
23022#
23023loop_
23024_pdbx_chem_comp_feature.comp_id
23025_pdbx_chem_comp_feature.source
23026_pdbx_chem_comp_feature.type
23027_pdbx_chem_comp_feature.value
23028TYV PDB "CARBOHYDRATE ISOMER" D
23029TYV PDB "CARBOHYDRATE RING" pyranose
23030TYV PDB "CARBOHYDRATE ANOMER" alpha
23031#
23032loop_
23033_pdbx_chem_comp_audit.comp_id
23034_pdbx_chem_comp_audit.action_type
23035_pdbx_chem_comp_audit.date
23036_pdbx_chem_comp_audit.processing_site
23037TYV "Create component" 1999-07-08 EBI
23038TYV "Modify descriptor" 2011-06-04 RCSB
23039TYV "Other modification" 2019-08-12 RCSB
23040TYV "Other modification" 2019-12-19 RCSB
23041#
23042
23043
23044data_ARG_LSN3
23045#
23046_chem_comp.id ARG_LSN3
23047_chem_comp.name "L-ARGININE N-TERMINAL PROTONATED FRAGMENT"
23048_chem_comp.type "L-PEPTIDE LINKING"
23049_chem_comp.pdbx_type ATOMP
23050_chem_comp.formula "C6 H15 N4 O"
23051_chem_comp.mon_nstd_parent_comp_id ARG
23052_chem_comp.pdbx_synonyms ?
23053_chem_comp.pdbx_formal_charge 1
23054_chem_comp.pdbx_initial_date 2006-12-20
23055_chem_comp.pdbx_modified_date 2008-04-15
23056_chem_comp.pdbx_ambiguous_flag N
23057_chem_comp.pdbx_release_status REL
23058_chem_comp.pdbx_replaced_by ?
23059_chem_comp.pdbx_replaces ?
23060_chem_comp.formula_weight 159.209
23061_chem_comp.one_letter_code R
23062_chem_comp.three_letter_code ARG
23063_chem_comp.pdbx_model_coordinates_details ?
23064_chem_comp.pdbx_model_coordinates_missing_flag N
23065_chem_comp.pdbx_ideal_coordinates_details Corina
23066_chem_comp.pdbx_ideal_coordinates_missing_flag N
23067_chem_comp.pdbx_model_coordinates_db_code ?
23068_chem_comp.pdbx_processing_site ?
23069#
23070loop_
23071_chem_comp_atom.comp_id
23072_chem_comp_atom.atom_id
23073_chem_comp_atom.alt_atom_id
23074_chem_comp_atom.type_symbol
23075_chem_comp_atom.charge
23076_chem_comp_atom.pdbx_align
23077_chem_comp_atom.pdbx_aromatic_flag
23078_chem_comp_atom.pdbx_leaving_atom_flag
23079_chem_comp_atom.pdbx_stereo_config
23080_chem_comp_atom.model_Cartn_x
23081_chem_comp_atom.model_Cartn_y
23082_chem_comp_atom.model_Cartn_z
23083_chem_comp_atom.pdbx_model_Cartn_x_ideal
23084_chem_comp_atom.pdbx_model_Cartn_y_ideal
23085_chem_comp_atom.pdbx_model_Cartn_z_ideal
23086_chem_comp_atom.pdbx_ordinal
23087ARG_LSN3 N N N 1 1 N N N 69.812 14.685 89.810 -2.790 1.287 0.692 1
23088ARG_LSN3 CA CA C 0 1 N N S 70.052 14.573 91.280 -2.648 0.167 -0.248 2
23089ARG_LSN3 C C C -1 1 N N N 71.542 14.389 91.604 -3.816 -0.773 -0.089 3
23090ARG_LSN3 O O O 0 1 N N N 72.354 14.342 90.659 -4.941 -0.375 -0.277 4
23091ARG_LSN3 CB CB C 0 1 N N N 69.227 13.419 91.854 -1.348 -0.584 0.045 5
23092ARG_LSN3 CG CG C 0 1 N N N 67.722 13.607 91.686 -0.156 0.333 -0.236 6
23093ARG_LSN3 CD CD C 0 1 N N N 66.952 12.344 92.045 1.145 -0.417 0.057 7
23094ARG_LSN3 NE NE N 0 1 N N N 67.307 11.224 91.178 2.286 0.461 -0.212 8
23095ARG_LSN3 CZ CZ C 0 1 N N N 66.932 9.966 91.380 3.561 0.004 -0.020 9
23096ARG_LSN3 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 3.765 -1.239 0.412 10
23097ARG_LSN3 NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 4.599 0.803 -0.264 11
23098ARG_LSN3 HA HA H 0 1 N N N 69.733 15.515 91.750 -2.625 0.549 -1.268 12
23099ARG_LSN3 HB2 1HB H 0 1 N N N 69.518 12.496 91.331 -1.332 -0.889 1.092 13
23100ARG_LSN3 HB3 2HB H 0 1 N N N 69.432 13.376 92.934 -1.286 -1.466 -0.592 14
23101ARG_LSN3 HG2 1HG H 0 1 N N N 67.392 14.422 92.348 -0.171 0.639 -1.282 15
23102ARG_LSN3 HG3 2HG H 0 1 N N N 67.521 13.844 90.631 -0.218 1.216 0.402 16
23103ARG_LSN3 HD2 1HD H 0 1 N N N 67.187 12.072 93.085 1.161 -0.722 1.104 17
23104ARG_LSN3 HD3 2HD H 0 1 N N N 65.879 12.549 91.916 1.207 -1.299 -0.580 18
23105ARG_LSN3 HE HE H 0 1 N N N 67.872 11.418 90.376 2.138 1.367 -0.526 19
23106ARG_LSN3 HH11 1HH1 H 0 0 N N N 65.980 8.670 92.434 3.009 -1.821 0.590 20
23107ARG_LSN3 HH12 2HH1 H 0 0 N N N 65.846 10.305 93.101 4.669 -1.563 0.548 21
23108ARG_LSN3 HH21 1HH2 H 0 0 N N N 67.914 9.398 89.827 5.503 0.479 -0.128 22
23109ARG_LSN3 HH22 2HH2 H 0 0 N N N 67.116 8.046 90.645 4.451 1.708 -0.579 23
23110ARG_LSN3 H1 H1 H 0 1 N N N 68.828 14.710 89.633 -2.008 1.916 0.586 24
23111ARG_LSN3 H2 H2 H 0 1 N N N 70.234 15.524 89.467 -3.648 1.781 0.499 25
23112ARG_LSN3 H3 H3 H 0 1 N N N 70.214 13.896 89.346 -2.811 0.933 1.637 26
23113#
23114loop_
23115_chem_comp_bond.comp_id
23116_chem_comp_bond.atom_id_1
23117_chem_comp_bond.atom_id_2
23118_chem_comp_bond.value_order
23119_chem_comp_bond.pdbx_aromatic_flag
23120_chem_comp_bond.pdbx_stereo_config
23121_chem_comp_bond.pdbx_ordinal
23122ARG_LSN3 N CA SING N N 1
23123ARG_LSN3 CA C SING N N 2
23124ARG_LSN3 CA CB SING N N 3
23125ARG_LSN3 CA HA SING N N 4
23126ARG_LSN3 C O DOUB N N 5
23127ARG_LSN3 CB CG SING N N 6
23128ARG_LSN3 CB HB2 SING N N 7
23129ARG_LSN3 CB HB3 SING N N 8
23130ARG_LSN3 CG CD SING N N 9
23131ARG_LSN3 CG HG2 SING N N 10
23132ARG_LSN3 CG HG3 SING N N 11
23133ARG_LSN3 CD NE SING N N 12
23134ARG_LSN3 CD HD2 SING N N 13
23135ARG_LSN3 CD HD3 SING N N 14
23136ARG_LSN3 NE CZ SING N N 15
23137ARG_LSN3 NE HE SING N N 16
23138ARG_LSN3 CZ NH1 SING N N 17
23139ARG_LSN3 CZ NH2 DOUB N N 18
23140ARG_LSN3 NH1 HH11 SING N N 19
23141ARG_LSN3 NH1 HH12 SING N N 20
23142ARG_LSN3 NH2 HH21 SING N N 21
23143ARG_LSN3 NH2 HH22 SING N N 22
23144ARG_LSN3 H1 N SING N N 23
23145ARG_LSN3 H2 N SING N N 24
23146ARG_LSN3 H3 N SING N N 25
23147#
23148loop_
23149_pdbx_chem_comp_descriptor.comp_id
23150_pdbx_chem_comp_descriptor.type
23151_pdbx_chem_comp_descriptor.program
23152_pdbx_chem_comp_descriptor.program_version
23153_pdbx_chem_comp_descriptor.descriptor
23154ARG_LSN3 SMILES ACDLabs 10.04 O=[C-]C(CCCNC(\N)=[NH2+])[NH3+]
23155ARG_LSN3 InChI InChI 1.01 InChI=1/C6H13N4O/c7-5(4-11)2-1-3-10-6(8)9/h5H,1-3,7H2,(H4,8,9,10)/q-1/p+2/t5-/m0/s1
23156ARG_LSN3 SMILES_CANONICAL CACTVS 3.341 NC(=[NH2+])NCCC[C@H]([NH3+])[C-]=O
23157ARG_LSN3 SMILES CACTVS 3.341 NC(=[NH2+])NCCC[CH]([NH3+])[C-]=O
23158ARG_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H]([C-]=O)[NH3+])CNC(=[NH2+])N
23159ARG_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C(CC([C-]=O)[NH3+])CNC(=[NH2+])N
23160#
23161loop_
23162_pdbx_chem_comp_identifier.comp_id
23163_pdbx_chem_comp_identifier.type
23164_pdbx_chem_comp_identifier.program
23165_pdbx_chem_comp_identifier.program_version
23166_pdbx_chem_comp_identifier.identifier
23167ARG_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-5-{[amino(iminio)methyl]amino}-2-ammonio-1-oxopentan-1-ide
23168ARG_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanium
23169#
23170
23171
23172data_CYS_LEO2_DHG
23173#
23174_chem_comp.id CYS_LEO2_DHG
23175_chem_comp.name "L-CYSTEINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG"
23176_chem_comp.type "L-PEPTIDE LINKING"
23177_chem_comp.pdbx_type ATOMP
23178_chem_comp.formula "C3 H4 N O2 S"
23179_chem_comp.mon_nstd_parent_comp_id CYS
23180_chem_comp.pdbx_synonyms ?
23181_chem_comp.pdbx_formal_charge -3
23182_chem_comp.pdbx_initial_date 2006-12-22
23183_chem_comp.pdbx_modified_date 2008-04-15
23184_chem_comp.pdbx_ambiguous_flag N
23185_chem_comp.pdbx_release_status REL
23186_chem_comp.pdbx_replaced_by ?
23187_chem_comp.pdbx_replaces ?
23188_chem_comp.formula_weight 118.134
23189_chem_comp.one_letter_code C
23190_chem_comp.three_letter_code CYS
23191_chem_comp.pdbx_model_coordinates_details ?
23192_chem_comp.pdbx_model_coordinates_missing_flag N
23193_chem_comp.pdbx_ideal_coordinates_details Corina
23194_chem_comp.pdbx_ideal_coordinates_missing_flag N
23195_chem_comp.pdbx_model_coordinates_db_code ?
23196_chem_comp.pdbx_processing_site ?
23197#
23198loop_
23199_chem_comp_atom.comp_id
23200_chem_comp_atom.atom_id
23201_chem_comp_atom.alt_atom_id
23202_chem_comp_atom.type_symbol
23203_chem_comp_atom.charge
23204_chem_comp_atom.pdbx_align
23205_chem_comp_atom.pdbx_aromatic_flag
23206_chem_comp_atom.pdbx_leaving_atom_flag
23207_chem_comp_atom.pdbx_stereo_config
23208_chem_comp_atom.model_Cartn_x
23209_chem_comp_atom.model_Cartn_y
23210_chem_comp_atom.model_Cartn_z
23211_chem_comp_atom.pdbx_model_Cartn_x_ideal
23212_chem_comp_atom.pdbx_model_Cartn_y_ideal
23213_chem_comp_atom.pdbx_model_Cartn_z_ideal
23214_chem_comp_atom.pdbx_ordinal
23215CYS_LEO2_DHG N N N -1 1 N N N 22.585 13.716 37.715 -0.031 1.614 0.305 1
23216CYS_LEO2_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 0.182 0.167 0.442 2
23217CYS_LEO2_DHG C C C 0 1 N N N 21.806 14.686 39.893 1.600 -0.171 0.057 3
23218CYS_LEO2_DHG O O O 0 1 N N N 22.614 15.553 40.277 2.040 -1.288 0.272 4
23219CYS_LEO2_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 -0.787 -0.581 -0.475 5
23220CYS_LEO2_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 -2.493 -0.174 -0.011 6
23221CYS_LEO2_DHG OXT OXT O -1 1 N Y N 20.565 14.747 40.076 2.306 0.672 -0.469 7
23222CYS_LEO2_DHG H H H 0 1 N N N 22.633 14.701 37.548 0.127 1.914 -0.645 8
23223CYS_LEO2_DHG HA HA H 0 1 N N N 21.624 12.666 39.252 0.006 -0.130 1.476 9
23224CYS_LEO2_DHG HB2 1HB H 0 1 N N N 23.741 13.505 40.813 -0.611 -0.284 -1.509 10
23225CYS_LEO2_DHG HB3 2HB H 0 1 N N N 23.645 11.920 39.866 -0.629 -1.654 -0.373 11
23226#
23227loop_
23228_chem_comp_bond.comp_id
23229_chem_comp_bond.atom_id_1
23230_chem_comp_bond.atom_id_2
23231_chem_comp_bond.value_order
23232_chem_comp_bond.pdbx_aromatic_flag
23233_chem_comp_bond.pdbx_stereo_config
23234_chem_comp_bond.pdbx_ordinal
23235CYS_LEO2_DHG N CA SING N N 1
23236CYS_LEO2_DHG N H SING N N 2
23237CYS_LEO2_DHG CA C SING N N 3
23238CYS_LEO2_DHG CA CB SING N N 4
23239CYS_LEO2_DHG CA HA SING N N 5
23240CYS_LEO2_DHG C O DOUB N N 6
23241CYS_LEO2_DHG C OXT SING N N 7
23242CYS_LEO2_DHG CB SG SING N N 8
23243CYS_LEO2_DHG CB HB2 SING N N 9
23244CYS_LEO2_DHG CB HB3 SING N N 10
23245#
23246loop_
23247_pdbx_chem_comp_descriptor.comp_id
23248_pdbx_chem_comp_descriptor.type
23249_pdbx_chem_comp_descriptor.program
23250_pdbx_chem_comp_descriptor.program_version
23251_pdbx_chem_comp_descriptor.descriptor
23252CYS_LEO2_DHG SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])C[S-]
23253CYS_LEO2_DHG InChI InChI 1.01 InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/q-1/p-2/t2-/m0/s1
23254CYS_LEO2_DHG SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](C[S-])C([O-])=O
23255CYS_LEO2_DHG SMILES CACTVS 3.341 [NH-][CH](C[S-])C([O-])=O
23256CYS_LEO2_DHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)[O-])[NH-])[S-]
23257CYS_LEO2_DHG SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH-])[S-]
23258#
23259loop_
23260_pdbx_chem_comp_identifier.comp_id
23261_pdbx_chem_comp_identifier.type
23262_pdbx_chem_comp_identifier.program
23263_pdbx_chem_comp_identifier.program_version
23264_pdbx_chem_comp_identifier.identifier
23265CYS_LEO2_DHG "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-2-azanidyl-3-sulfidopropanoate
23266CYS_LEO2_DHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-azanidyl-3-sulfido-propanoate
23267#
23268
23269
23270data_LEU_LSN3
23271#
23272_chem_comp.id LEU_LSN3
23273_chem_comp.name "L-LEUCINE N-TERMINAL PROTONATED FRAGMENT"
23274_chem_comp.type "L-PEPTIDE LINKING"
23275_chem_comp.pdbx_type ATOMP
23276_chem_comp.formula "C6 H13 N O"
23277_chem_comp.mon_nstd_parent_comp_id LEU
23278_chem_comp.pdbx_synonyms ?
23279_chem_comp.pdbx_formal_charge 0
23280_chem_comp.pdbx_initial_date 2006-12-20
23281_chem_comp.pdbx_modified_date 2008-04-15
23282_chem_comp.pdbx_ambiguous_flag N
23283_chem_comp.pdbx_release_status REL
23284_chem_comp.pdbx_replaced_by ?
23285_chem_comp.pdbx_replaces ?
23286_chem_comp.formula_weight 115.174
23287_chem_comp.one_letter_code L
23288_chem_comp.three_letter_code LEU
23289_chem_comp.pdbx_model_coordinates_details ?
23290_chem_comp.pdbx_model_coordinates_missing_flag N
23291_chem_comp.pdbx_ideal_coordinates_details Corina
23292_chem_comp.pdbx_ideal_coordinates_missing_flag N
23293_chem_comp.pdbx_model_coordinates_db_code ?
23294_chem_comp.pdbx_processing_site ?
23295#
23296loop_
23297_chem_comp_atom.comp_id
23298_chem_comp_atom.atom_id
23299_chem_comp_atom.alt_atom_id
23300_chem_comp_atom.type_symbol
23301_chem_comp_atom.charge
23302_chem_comp_atom.pdbx_align
23303_chem_comp_atom.pdbx_aromatic_flag
23304_chem_comp_atom.pdbx_leaving_atom_flag
23305_chem_comp_atom.pdbx_stereo_config
23306_chem_comp_atom.model_Cartn_x
23307_chem_comp_atom.model_Cartn_y
23308_chem_comp_atom.model_Cartn_z
23309_chem_comp_atom.pdbx_model_Cartn_x_ideal
23310_chem_comp_atom.pdbx_model_Cartn_y_ideal
23311_chem_comp_atom.pdbx_model_Cartn_z_ideal
23312_chem_comp_atom.pdbx_ordinal
23313LEU_LSN3 N N N 1 1 N N N 16.293 15.907 52.123 0.976 1.433 -0.372 1
23314LEU_LSN3 CA CA C 0 1 N N S 15.121 16.772 51.804 0.801 0.071 0.149 2
23315LEU_LSN3 C C C -1 1 N N N 13.865 15.975 51.517 2.018 -0.754 -0.183 3
23316LEU_LSN3 O O O 0 1 N N N 12.808 16.576 51.643 3.103 -0.422 0.228 4
23317LEU_LSN3 CB CB C 0 1 N N N 15.395 17.657 50.575 -0.436 -0.564 -0.489 5
23318LEU_LSN3 CG CG C 0 1 N N N 16.407 18.798 50.632 -1.686 0.201 -0.050 6
23319LEU_LSN3 CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 -2.908 -0.354 -0.784 7
23320LEU_LSN3 CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 -1.880 0.038 1.459 8
23321LEU_LSN3 HA HA H 0 1 N N N 14.965 17.388 52.702 0.673 0.110 1.231 9
23322LEU_LSN3 HB2 1HB H 0 1 N N N 15.758 16.975 49.792 -0.347 -0.522 -1.574 10
23323LEU_LSN3 HB3 2HB H 0 1 N N N 14.439 18.181 50.430 -0.516 -1.604 -0.170 11
23324LEU_LSN3 HG HG H 0 1 N N N 16.152 19.612 49.937 -1.568 1.258 -0.289 12
23325LEU_LSN3 HD11 1HD1 H 0 0 N N N 16.396 18.579 52.803 -3.026 -1.411 -0.545 13
23326LEU_LSN3 HD12 2HD1 H 0 0 N N N 17.294 20.017 52.209 -3.799 0.191 -0.471 14
23327LEU_LSN3 HD13 3HD1 H 0 0 N N N 15.498 20.012 52.199 -2.770 -0.238 -1.859 15
23328LEU_LSN3 HD21 1HD2 H 0 0 N N N 17.818 18.116 49.118 -1.010 0.434 1.982 16
23329LEU_LSN3 HD22 2HD2 H 0 0 N N N 18.576 18.956 50.513 -2.771 0.583 1.772 17
23330LEU_LSN3 HD23 3HD2 H 0 0 N N N 17.965 17.277 50.699 -1.998 -1.019 1.698 18
23331LEU_LSN3 H1 H1 H 0 1 N N N 16.803 15.713 51.285 1.095 1.398 -1.373 19
23332LEU_LSN3 H2 H2 H 0 1 N N N 16.888 16.379 52.774 0.162 1.986 -0.149 20
23333LEU_LSN3 H3 H3 H 0 1 N N N 15.974 15.049 52.525 1.792 1.852 0.049 21
23334#
23335loop_
23336_chem_comp_bond.comp_id
23337_chem_comp_bond.atom_id_1
23338_chem_comp_bond.atom_id_2
23339_chem_comp_bond.value_order
23340_chem_comp_bond.pdbx_aromatic_flag
23341_chem_comp_bond.pdbx_stereo_config
23342_chem_comp_bond.pdbx_ordinal
23343LEU_LSN3 N CA SING N N 1
23344LEU_LSN3 CA C SING N N 2
23345LEU_LSN3 CA CB SING N N 3
23346LEU_LSN3 CA HA SING N N 4
23347LEU_LSN3 C O DOUB N N 5
23348LEU_LSN3 CB CG SING N N 6
23349LEU_LSN3 CB HB2 SING N N 7
23350LEU_LSN3 CB HB3 SING N N 8
23351LEU_LSN3 CG CD1 SING N N 9
23352LEU_LSN3 CG CD2 SING N N 10
23353LEU_LSN3 CG HG SING N N 11
23354LEU_LSN3 CD1 HD11 SING N N 12
23355LEU_LSN3 CD1 HD12 SING N N 13
23356LEU_LSN3 CD1 HD13 SING N N 14
23357LEU_LSN3 CD2 HD21 SING N N 15
23358LEU_LSN3 CD2 HD22 SING N N 16
23359LEU_LSN3 CD2 HD23 SING N N 17
23360LEU_LSN3 H1 N SING N N 18
23361LEU_LSN3 H2 N SING N N 19
23362LEU_LSN3 H3 N SING N N 20
23363#
23364loop_
23365_pdbx_chem_comp_descriptor.comp_id
23366_pdbx_chem_comp_descriptor.type
23367_pdbx_chem_comp_descriptor.program
23368_pdbx_chem_comp_descriptor.program_version
23369_pdbx_chem_comp_descriptor.descriptor
23370LEU_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CC(C)C
23371LEU_LSN3 InChI InChI 1.01 InChI=1/C6H12NO/c1-5(2)3-6(7)4-8/h5-6H,3,7H2,1-2H3/q-1/p+1/t6-/m0/s1
23372LEU_LSN3 SMILES_CANONICAL CACTVS 3.341 CC(C)C[C@H]([NH3+])[C-]=O
23373LEU_LSN3 SMILES CACTVS 3.341 CC(C)C[CH]([NH3+])[C-]=O
23374LEU_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]([C-]=O)[NH3+]
23375LEU_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CC([C-]=O)[NH3+]
23376#
23377loop_
23378_pdbx_chem_comp_identifier.comp_id
23379_pdbx_chem_comp_identifier.type
23380_pdbx_chem_comp_identifier.program
23381_pdbx_chem_comp_identifier.program_version
23382_pdbx_chem_comp_identifier.identifier
23383LEU_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-4-methyl-1-oxopentan-1-ide
23384LEU_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-methyl-1-oxo-pentan-2-yl]azanium
23385#
23386
23387
23388data_YB2
23389#
23390_chem_comp.id YB2
23391_chem_comp.name "YTTERBIUM (II) ION"
23392_chem_comp.type NON-POLYMER
23393_chem_comp.pdbx_type HETAI
23394_chem_comp.formula Yb
23395_chem_comp.mon_nstd_parent_comp_id ?
23396_chem_comp.pdbx_synonyms ?
23397_chem_comp.pdbx_formal_charge 2
23398_chem_comp.pdbx_initial_date 2007-07-09
23399_chem_comp.pdbx_modified_date 2011-06-04
23400_chem_comp.pdbx_ambiguous_flag ?
23401_chem_comp.pdbx_release_status REL
23402_chem_comp.pdbx_replaced_by ?
23403_chem_comp.pdbx_replaces ?
23404_chem_comp.formula_weight 173.040
23405_chem_comp.one_letter_code ?
23406_chem_comp.three_letter_code YB2
23407_chem_comp.pdbx_model_coordinates_details ?
23408_chem_comp.pdbx_model_coordinates_missing_flag N
23409_chem_comp.pdbx_ideal_coordinates_details ?
23410_chem_comp.pdbx_ideal_coordinates_missing_flag N
23411_chem_comp.pdbx_model_coordinates_db_code ?
23412_chem_comp.pdbx_subcomponent_list ?
23413_chem_comp.pdbx_processing_site RCSB
23414#
23415_chem_comp_atom.comp_id YB2
23416_chem_comp_atom.atom_id YB
23417_chem_comp_atom.alt_atom_id YB
23418_chem_comp_atom.type_symbol YB
23419_chem_comp_atom.charge 2
23420_chem_comp_atom.pdbx_align 0
23421_chem_comp_atom.pdbx_aromatic_flag N
23422_chem_comp_atom.pdbx_leaving_atom_flag N
23423_chem_comp_atom.pdbx_stereo_config N
23424_chem_comp_atom.model_Cartn_x 13.354
23425_chem_comp_atom.model_Cartn_y 13.861
23426_chem_comp_atom.model_Cartn_z 1.925
23427_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
23428_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
23429_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
23430_chem_comp_atom.pdbx_component_atom_id YB
23431_chem_comp_atom.pdbx_component_comp_id YB2
23432_chem_comp_atom.pdbx_ordinal 1
23433#
23434loop_
23435_pdbx_chem_comp_descriptor.comp_id
23436_pdbx_chem_comp_descriptor.type
23437_pdbx_chem_comp_descriptor.program
23438_pdbx_chem_comp_descriptor.program_version
23439_pdbx_chem_comp_descriptor.descriptor
23440YB2 SMILES ACDLabs 10.04 "[Yb+2]"
23441YB2 SMILES_CANONICAL CACTVS 3.341 "[Yb++]"
23442YB2 SMILES CACTVS 3.341 "[Yb++]"
23443YB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Yb+2]"
23444YB2 SMILES "OpenEye OEToolkits" 1.5.0 "[Yb+2]"
23445YB2 InChI InChI 1.03 InChI=1S/Yb/q+2
23446YB2 InChIKey InChI 1.03 SVJLBBSKJLMTRQ-UHFFFAOYSA-N
23447#
23448loop_
23449_pdbx_chem_comp_identifier.comp_id
23450_pdbx_chem_comp_identifier.type
23451_pdbx_chem_comp_identifier.program
23452_pdbx_chem_comp_identifier.program_version
23453_pdbx_chem_comp_identifier.identifier
23454YB2 "SYSTEMATIC NAME" ACDLabs 10.04 "ytterbium(2+)"
23455YB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ytterbium(+2) cation"
23456#
23457loop_
23458_pdbx_chem_comp_audit.comp_id
23459_pdbx_chem_comp_audit.action_type
23460_pdbx_chem_comp_audit.date
23461_pdbx_chem_comp_audit.processing_site
23462YB2 "Create component" 2007-07-09 RCSB
23463YB2 "Modify descriptor" 2011-06-04 RCSB
23464#
23465
23466
23467data_ADA
23468#
23469_chem_comp.id ADA
23470_chem_comp.name "ALPHA-D-GALACTOPYRANURONIC ACID"
23471_chem_comp.type "D-saccharide, alpha linking"
23472_chem_comp.pdbx_type ATOMS
23473_chem_comp.formula "C6 H10 O7"
23474_chem_comp.mon_nstd_parent_comp_id ?
23475_chem_comp.pdbx_synonyms "ALPHA D-GALACTURONIC ACID"
23476_chem_comp.pdbx_formal_charge 0
23477_chem_comp.pdbx_initial_date 2002-04-08
23478_chem_comp.pdbx_modified_date 2019-12-09
23479_chem_comp.pdbx_ambiguous_flag N
23480_chem_comp.pdbx_release_status REL
23481_chem_comp.pdbx_replaced_by ?
23482_chem_comp.pdbx_replaces ?
23483_chem_comp.formula_weight 194.139
23484_chem_comp.one_letter_code ?
23485_chem_comp.three_letter_code ADA
23486_chem_comp.pdbx_model_coordinates_details ?
23487_chem_comp.pdbx_model_coordinates_missing_flag N
23488_chem_comp.pdbx_ideal_coordinates_details ?
23489_chem_comp.pdbx_ideal_coordinates_missing_flag N
23490_chem_comp.pdbx_model_coordinates_db_code 1GXO
23491_chem_comp.pdbx_subcomponent_list ?
23492_chem_comp.pdbx_processing_site EBI
23493#
23494loop_
23495_chem_comp_atom.comp_id
23496_chem_comp_atom.atom_id
23497_chem_comp_atom.alt_atom_id
23498_chem_comp_atom.type_symbol
23499_chem_comp_atom.charge
23500_chem_comp_atom.pdbx_align
23501_chem_comp_atom.pdbx_aromatic_flag
23502_chem_comp_atom.pdbx_leaving_atom_flag
23503_chem_comp_atom.pdbx_stereo_config
23504_chem_comp_atom.model_Cartn_x
23505_chem_comp_atom.model_Cartn_y
23506_chem_comp_atom.model_Cartn_z
23507_chem_comp_atom.pdbx_model_Cartn_x_ideal
23508_chem_comp_atom.pdbx_model_Cartn_y_ideal
23509_chem_comp_atom.pdbx_model_Cartn_z_ideal
23510_chem_comp_atom.pdbx_component_atom_id
23511_chem_comp_atom.pdbx_component_comp_id
23512_chem_comp_atom.pdbx_ordinal
23513ADA C1 C1 C 0 1 N N S 20.831 0.300 27.409 1.444 -0.340 -0.983 C1 ADA 1
23514ADA C2 C2 C 0 1 N N R 22.110 1.081 27.771 0.164 -0.466 -1.813 C2 ADA 2
23515ADA C3 C3 C 0 1 N N S 22.500 1.068 29.263 -0.882 0.509 -1.270 C3 ADA 3
23516ADA C4 C4 C 0 1 N N R 21.314 1.144 30.251 -1.053 0.259 0.232 C4 ADA 4
23517ADA C5 C5 C 0 1 N N S 20.268 0.099 29.789 0.317 0.330 0.908 C5 ADA 5
23518ADA C6 C6 C 0 1 N N N 19.063 0.230 30.762 0.155 0.117 2.391 C6 ADA 6
23519ADA O1 O1 O 0 1 N Y N 21.084 -1.043 27.040 1.924 1.003 -1.052 O1 ADA 7
23520ADA O2 O2 O 0 1 N N N 23.189 0.600 26.989 0.447 -0.154 -3.179 O2 ADA 8
23521ADA O3 O3 O 0 1 N N N 23.377 2.150 29.491 -2.129 0.300 -1.936 O3 ADA 9
23522ADA O4 O4 O 0 1 N N N 20.615 2.407 30.202 -1.622 -1.034 0.441 O4 ADA 10
23523ADA O5 O5 O 0 1 N N N 19.861 0.347 28.447 1.172 -0.678 0.374 O5 ADA 11
23524ADA O6B O6B O 0 1 N N N 19.223 0.708 31.896 -0.611 0.952 3.109 O6B ADA 12
23525ADA O6A O6A O 0 1 N N N 17.948 -0.130 30.412 0.715 -0.805 2.933 O6A ADA 13
23526ADA H1 H1 H 0 1 N N N 20.382 0.803 26.521 2.201 -1.016 -1.381 H1 ADA 14
23527ADA H2 H2 H 0 1 N N N 21.941 2.145 27.483 -0.216 -1.485 -1.744 H2 ADA 15
23528ADA H3 H3 H 0 1 N N N 23.057 0.124 29.465 -0.548 1.534 -1.434 H3 ADA 16
23529ADA H4 H4 H 0 1 N N N 21.655 0.925 31.290 -1.709 1.019 0.656 H4 ADA 17
23530ADA H5 H5 H 0 1 N N N 20.702 -0.925 29.866 0.759 1.311 0.729 H5 ADA 18
23531ADA HA HA H 0 1 N Y N 20.296 -1.524 26.817 2.730 1.039 -0.519 HA ADA 19
23532ADA HB HB H 0 1 N Y N 23.977 1.081 27.212 1.108 -0.791 -3.480 HB ADA 20
23533ADA HC HC H 0 1 N Y N 23.617 2.142 30.410 -1.976 0.468 -2.875 HC ADA 21
23534ADA HD HD H 0 1 N Y N 19.886 2.454 30.809 -1.705 -1.152 1.397 HD ADA 22
23535ADA H6B H6B H 0 1 N N N 18.487 0.788 32.491 -0.716 0.815 4.060 H6B ADA 23
23536#
23537loop_
23538_chem_comp_bond.comp_id
23539_chem_comp_bond.atom_id_1
23540_chem_comp_bond.atom_id_2
23541_chem_comp_bond.value_order
23542_chem_comp_bond.pdbx_aromatic_flag
23543_chem_comp_bond.pdbx_stereo_config
23544_chem_comp_bond.pdbx_ordinal
23545ADA C1 C2 SING N N 1
23546ADA C1 O1 SING N N 2
23547ADA C1 O5 SING N N 3
23548ADA C1 H1 SING N N 4
23549ADA C2 C3 SING N N 5
23550ADA C2 O2 SING N N 6
23551ADA C2 H2 SING N N 7
23552ADA C3 C4 SING N N 8
23553ADA C3 O3 SING N N 9
23554ADA C3 H3 SING N N 10
23555ADA C4 C5 SING N N 11
23556ADA C4 O4 SING N N 12
23557ADA C4 H4 SING N N 13
23558ADA C5 C6 SING N N 14
23559ADA C5 O5 SING N N 15
23560ADA C5 H5 SING N N 16
23561ADA C6 O6B SING N N 17
23562ADA C6 O6A DOUB N N 18
23563ADA O1 HA SING N N 19
23564ADA O2 HB SING N N 20
23565ADA O3 HC SING N N 21
23566ADA O4 HD SING N N 22
23567ADA O6B H6B SING N N 23
23568#
23569loop_
23570_pdbx_chem_comp_descriptor.comp_id
23571_pdbx_chem_comp_descriptor.type
23572_pdbx_chem_comp_descriptor.program
23573_pdbx_chem_comp_descriptor.program_version
23574_pdbx_chem_comp_descriptor.descriptor
23575ADA SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O"
23576ADA SMILES_CANONICAL CACTVS 3.341 "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O"
23577ADA SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O"
23578ADA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O"
23579ADA SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O"
23580ADA InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1"
23581ADA InChIKey InChI 1.03 AEMOLEFTQBMNLQ-BKBMJHBISA-N
23582#
23583loop_
23584_pdbx_chem_comp_identifier.comp_id
23585_pdbx_chem_comp_identifier.type
23586_pdbx_chem_comp_identifier.program
23587_pdbx_chem_comp_identifier.program_version
23588_pdbx_chem_comp_identifier.identifier
23589ADA "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-D-galactopyranuronic acid"
23590ADA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid"
23591ADA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpAa
23592ADA "COMMON NAME" GMML 1.0 "a-D-galactopyranuronic acid"
23593ADA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GalpA
23594ADA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalA
23595#
23596loop_
23597_pdbx_chem_comp_feature.comp_id
23598_pdbx_chem_comp_feature.source
23599_pdbx_chem_comp_feature.type
23600_pdbx_chem_comp_feature.value
23601ADA PDB "CARBOHYDRATE ISOMER" D
23602ADA PDB "CARBOHYDRATE RING" pyranose
23603ADA PDB "CARBOHYDRATE ANOMER" alpha
23604#
23605loop_
23606_pdbx_chem_comp_audit.comp_id
23607_pdbx_chem_comp_audit.action_type
23608_pdbx_chem_comp_audit.date
23609_pdbx_chem_comp_audit.processing_site
23610ADA "Create component" 2002-04-08 EBI
23611ADA "Modify descriptor" 2011-06-04 RCSB
23612ADA "Other modification" 2019-08-12 RCSB
23613ADA "Other modification" 2019-12-19 RCSB
23614#
23615
23616
23617data_DA2
23618#
23619_chem_comp.id DA2
23620_chem_comp.name NG,NG-DIMETHYL-L-ARGININE
23621_chem_comp.type "L-PEPTIDE LINKING"
23622_chem_comp.pdbx_type ATOMP
23623_chem_comp.formula "C8 H18 N4 O2"
23624_chem_comp.mon_nstd_parent_comp_id ARG
23625_chem_comp.pdbx_synonyms ADMA
23626_chem_comp.pdbx_formal_charge 0
23627_chem_comp.pdbx_initial_date 1999-07-27
23628_chem_comp.pdbx_modified_date 2020-06-17
23629_chem_comp.pdbx_ambiguous_flag N
23630_chem_comp.pdbx_release_status REL
23631_chem_comp.pdbx_replaced_by ?
23632_chem_comp.pdbx_replaces ?
23633_chem_comp.formula_weight 202.254
23634_chem_comp.one_letter_code R
23635_chem_comp.three_letter_code DA2
23636_chem_comp.pdbx_model_coordinates_details ?
23637_chem_comp.pdbx_model_coordinates_missing_flag N
23638_chem_comp.pdbx_ideal_coordinates_details Corina
23639_chem_comp.pdbx_ideal_coordinates_missing_flag N
23640_chem_comp.pdbx_model_coordinates_db_code 7NSE
23641_chem_comp.pdbx_subcomponent_list ?
23642_chem_comp.pdbx_processing_site RCSB
23643#
23644loop_
23645_chem_comp_atom.comp_id
23646_chem_comp_atom.atom_id
23647_chem_comp_atom.alt_atom_id
23648_chem_comp_atom.type_symbol
23649_chem_comp_atom.charge
23650_chem_comp_atom.pdbx_align
23651_chem_comp_atom.pdbx_aromatic_flag
23652_chem_comp_atom.pdbx_leaving_atom_flag
23653_chem_comp_atom.pdbx_stereo_config
23654_chem_comp_atom.model_Cartn_x
23655_chem_comp_atom.model_Cartn_y
23656_chem_comp_atom.model_Cartn_z
23657_chem_comp_atom.pdbx_model_Cartn_x_ideal
23658_chem_comp_atom.pdbx_model_Cartn_y_ideal
23659_chem_comp_atom.pdbx_model_Cartn_z_ideal
23660_chem_comp_atom.pdbx_component_atom_id
23661_chem_comp_atom.pdbx_component_comp_id
23662_chem_comp_atom.pdbx_ordinal
23663DA2 C1 C1 C 0 1 N N N 8.598 10.722 30.463 5.583 -0.411 0.131 C1 DA2 1
23664DA2 C2 C2 C 0 1 N N N 6.373 10.928 29.252 4.267 1.633 -0.597 C2 DA2 2
23665DA2 N N N 0 1 N N N 7.914 15.793 35.383 -3.027 1.687 0.666 N DA2 3
23666DA2 CA CA C 0 1 N N S 8.433 16.305 34.086 -3.010 0.550 -0.265 CA DA2 4
23667DA2 CB CB C 0 1 N N N 8.365 15.206 33.027 -1.827 -0.361 0.064 CB DA2 5
23668DA2 CG CG C 0 1 N N N 9.119 13.946 33.407 -0.518 0.390 -0.192 CG DA2 6
23669DA2 CD CD C 0 1 N N N 8.763 12.800 32.479 0.666 -0.521 0.137 CD DA2 7
23670DA2 NE NE N 0 1 N N N 7.312 12.624 32.370 1.918 0.198 -0.108 NE DA2 8
23671DA2 CZ CZ C 0 1 N N N 6.643 11.929 31.442 3.124 -0.424 0.119 CZ DA2 9
23672DA2 NH2 NH2 N 0 1 N N N 5.317 11.924 31.524 3.152 -1.653 0.552 NH2 DA2 10
23673DA2 NH1 NH1 N 0 1 N N N 7.214 11.262 30.420 4.299 0.251 -0.111 NH1 DA2 11
23674DA2 C C C 0 1 N N N 7.634 17.515 33.613 -4.295 -0.227 -0.131 C DA2 12
23675DA2 O O O 0 1 N N N 6.500 17.703 34.106 -4.968 -0.115 0.866 O DA2 13
23676DA2 OXT OXT O 0 1 N Y N 8.149 18.255 32.747 -4.692 -1.042 -1.121 OXT DA2 14
23677DA2 HC11 HC11 H 0 0 N N N 9.094 11.055 31.387 5.895 -0.234 1.160 HC11 DA2 15
23678DA2 HC12 HC12 H 0 0 N N N 8.563 9.623 30.442 5.477 -1.483 -0.038 HC12 DA2 16
23679DA2 HC13 HC13 H 0 0 N N N 9.161 11.088 29.592 6.333 -0.009 -0.550 HC13 DA2 17
23680DA2 HC21 HC21 H 0 0 N N N 5.384 11.397 29.365 4.266 1.634 -1.687 HC21 DA2 18
23681DA2 HC22 HC22 H 0 0 N N N 6.853 11.302 28.336 3.367 2.126 -0.232 HC22 DA2 19
23682DA2 HC23 HC23 H 0 0 N N N 6.255 9.836 29.185 5.146 2.166 -0.234 HC23 DA2 20
23683DA2 HN1 HN1 H 0 1 N N N 7.962 16.517 36.071 -3.761 2.337 0.430 HN1 DA2 21
23684DA2 HN2 HN2 H 0 1 N Y N 6.964 15.502 35.270 -3.116 1.371 1.620 HN2 DA2 22
23685DA2 HCA HCA H 0 1 N N N 9.484 16.606 34.212 -2.913 0.919 -1.286 HCA DA2 23
23686DA2 HCB1 HCB1 H 0 0 N N N 7.309 14.944 32.866 -1.876 -0.658 1.111 HCB1 DA2 24
23687DA2 HCB2 HCB2 H 0 0 N N N 8.792 15.598 32.092 -1.865 -1.249 -0.568 HCB2 DA2 25
23688DA2 HCG1 HCG1 H 0 0 N N N 10.200 14.140 33.341 -0.468 0.687 -1.239 HCG1 DA2 26
23689DA2 HCG2 HCG2 H 0 0 N N N 8.858 13.668 34.439 -0.480 1.278 0.440 HCG2 DA2 27
23690DA2 HCD1 HCD1 H 0 0 N N N 9.173 13.009 31.480 0.616 -0.818 1.184 HCD1 DA2 28
23691DA2 HCD2 HCD2 H 0 0 N N N 9.207 11.873 32.871 0.627 -1.409 -0.495 HCD2 DA2 29
23692DA2 HNE HNE H 0 1 N N N 6.758 13.075 33.070 1.898 1.113 -0.430 HNE DA2 30
23693DA2 HNH2 HNH2 H 0 0 N N N 4.898 11.401 30.782 4.002 -2.092 0.711 HNH2 DA2 31
23694DA2 HXT HXT H 0 1 N Y N 7.549 18.961 32.536 -5.522 -1.520 -0.989 HXT DA2 32
23695#
23696loop_
23697_chem_comp_bond.comp_id
23698_chem_comp_bond.atom_id_1
23699_chem_comp_bond.atom_id_2
23700_chem_comp_bond.value_order
23701_chem_comp_bond.pdbx_aromatic_flag
23702_chem_comp_bond.pdbx_stereo_config
23703_chem_comp_bond.pdbx_ordinal
23704DA2 C1 NH1 SING N N 1
23705DA2 C1 HC11 SING N N 2
23706DA2 C1 HC12 SING N N 3
23707DA2 C1 HC13 SING N N 4
23708DA2 C2 NH1 SING N N 5
23709DA2 C2 HC21 SING N N 6
23710DA2 C2 HC22 SING N N 7
23711DA2 C2 HC23 SING N N 8
23712DA2 N CA SING N N 9
23713DA2 N HN1 SING N N 10
23714DA2 N HN2 SING N N 11
23715DA2 CA CB SING N N 12
23716DA2 CA C SING N N 13
23717DA2 CA HCA SING N N 14
23718DA2 CB CG SING N N 15
23719DA2 CB HCB1 SING N N 16
23720DA2 CB HCB2 SING N N 17
23721DA2 CG CD SING N N 18
23722DA2 CG HCG1 SING N N 19
23723DA2 CG HCG2 SING N N 20
23724DA2 CD NE SING N N 21
23725DA2 CD HCD1 SING N N 22
23726DA2 CD HCD2 SING N N 23
23727DA2 NE CZ SING N N 24
23728DA2 NE HNE SING N N 25
23729DA2 CZ NH2 DOUB N N 26
23730DA2 CZ NH1 SING N N 27
23731DA2 NH2 HNH2 SING N N 28
23732DA2 C O DOUB N N 29
23733DA2 C OXT SING N N 30
23734DA2 OXT HXT SING N N 31
23735#
23736loop_
23737_pdbx_chem_comp_descriptor.comp_id
23738_pdbx_chem_comp_descriptor.type
23739_pdbx_chem_comp_descriptor.program
23740_pdbx_chem_comp_descriptor.program_version
23741_pdbx_chem_comp_descriptor.descriptor
23742DA2 SMILES ACDLabs 12.01 "CN(C)C(/NCCCC(N)C(=O)O)=N"
23743DA2 InChI InChI 1.03 "InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1"
23744DA2 InChIKey InChI 1.03 YDGMGEXADBMOMJ-LURJTMIESA-N
23745DA2 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=N)NCCC[C@H](N)C(O)=O"
23746DA2 SMILES CACTVS 3.385 "CN(C)C(=N)NCCC[CH](N)C(O)=O"
23747DA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C"
23748DA2 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)C(=N)NCCCC(C(=O)O)N"
23749#
23750loop_
23751_pdbx_chem_comp_identifier.comp_id
23752_pdbx_chem_comp_identifier.type
23753_pdbx_chem_comp_identifier.program
23754_pdbx_chem_comp_identifier.program_version
23755_pdbx_chem_comp_identifier.identifier
23756DA2 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N,N-dimethylcarbamimidoyl)-L-ornithine"
23757DA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoic acid"
23758#
23759loop_
23760_pdbx_chem_comp_audit.comp_id
23761_pdbx_chem_comp_audit.action_type
23762_pdbx_chem_comp_audit.date
23763_pdbx_chem_comp_audit.processing_site
23764DA2 "Create component" 1999-07-27 RCSB
23765DA2 "Modify descriptor" 2011-06-04 RCSB
23766DA2 "Modify parent residue" 2013-10-29 PDBJ
23767DA2 "Modify one letter code" 2018-03-14 RCSB
23768DA2 "Modify synonyms" 2020-06-05 PDBE
23769#
23770
23771
23772data_DCZ
23773#
23774_chem_comp.id DCZ
23775_chem_comp.name "2'-DEOXYCYTIDINE"
23776_chem_comp.type "DNA OH 5 prime terminus"
23777_chem_comp.pdbx_type ATOMN
23778_chem_comp.formula "C9 H13 N3 O4"
23779_chem_comp.mon_nstd_parent_comp_id ?
23780_chem_comp.pdbx_synonyms ?
23781_chem_comp.pdbx_formal_charge 0
23782_chem_comp.pdbx_initial_date 2001-05-30
23783_chem_comp.pdbx_modified_date 2017-07-13
23784_chem_comp.pdbx_ambiguous_flag N
23785_chem_comp.pdbx_release_status REL
23786_chem_comp.pdbx_replaced_by ?
23787_chem_comp.pdbx_replaces ?
23788_chem_comp.formula_weight 227.217
23789_chem_comp.one_letter_code ?
23790_chem_comp.three_letter_code DCZ
23791_chem_comp.pdbx_model_coordinates_details ?
23792_chem_comp.pdbx_model_coordinates_missing_flag N
23793_chem_comp.pdbx_ideal_coordinates_details ?
23794_chem_comp.pdbx_ideal_coordinates_missing_flag N
23795_chem_comp.pdbx_model_coordinates_db_code 1J90
23796_chem_comp.pdbx_subcomponent_list ?
23797_chem_comp.pdbx_processing_site RCSB
23798#
23799loop_
23800_chem_comp_atom.comp_id
23801_chem_comp_atom.atom_id
23802_chem_comp_atom.alt_atom_id
23803_chem_comp_atom.type_symbol
23804_chem_comp_atom.charge
23805_chem_comp_atom.pdbx_align
23806_chem_comp_atom.pdbx_aromatic_flag
23807_chem_comp_atom.pdbx_leaving_atom_flag
23808_chem_comp_atom.pdbx_stereo_config
23809_chem_comp_atom.model_Cartn_x
23810_chem_comp_atom.model_Cartn_y
23811_chem_comp_atom.model_Cartn_z
23812_chem_comp_atom.pdbx_model_Cartn_x_ideal
23813_chem_comp_atom.pdbx_model_Cartn_y_ideal
23814_chem_comp_atom.pdbx_model_Cartn_z_ideal
23815_chem_comp_atom.pdbx_component_atom_id
23816_chem_comp_atom.pdbx_component_comp_id
23817_chem_comp_atom.pdbx_ordinal
23818DCZ N1 N1 N 0 1 N N N 61.282 17.906 9.670 -0.234 -0.603 1.003 N1 DCZ 1
23819DCZ C2 C2 C 0 1 N N N 62.091 16.913 9.251 0.076 0.676 1.279 C2 DCZ 2
23820DCZ N3 N3 N 0 1 N N N 62.616 16.046 10.117 0.313 1.072 2.528 N3 DCZ 3
23821DCZ C4 C4 C 0 1 N N N 62.361 16.147 11.420 0.248 0.212 3.535 C4 DCZ 4
23822DCZ C5 C5 C 0 1 N N N 61.535 17.158 11.880 -0.068 -1.137 3.279 C5 DCZ 5
23823DCZ C6 C6 C 0 1 N N N 60.994 18.047 10.964 -0.312 -1.523 2.005 C6 DCZ 6
23824DCZ O2 O2 O 0 1 N N N 62.369 16.787 7.960 0.142 1.487 0.370 O2 DCZ 7
23825DCZ N4 N4 N 0 1 N N N 62.918 15.232 12.316 0.495 0.632 4.822 N4 DCZ 8
23826DCZ "C1'" C1* C 0 1 N N R 60.738 18.841 8.689 -0.489 -1.009 -0.381 "C1'" DCZ 9
23827DCZ "C2'" C2* C 0 1 N N N 59.292 18.529 8.349 -1.673 -0.205 -0.952 "C2'" DCZ 10
23828DCZ "C3'" C3* C 0 1 N N S 58.782 19.899 7.967 -1.082 0.514 -2.188 "C3'" DCZ 11
23829DCZ "C4'" C4* C 0 1 N N R 59.557 20.858 8.862 0.165 -0.350 -2.502 "C4'" DCZ 12
23830DCZ "O4'" O4* O 0 1 N N N 60.774 20.186 9.192 0.659 -0.720 -1.195 "O4'" DCZ 13
23831DCZ "O3'" O3* O 0 1 N N N 59.153 20.114 6.618 -2.004 0.494 -3.280 "O3'" DCZ 14
23832DCZ "C5'" C5* C 0 1 N N N 58.772 21.107 10.125 1.209 0.466 -3.266 "C5'" DCZ 15
23833DCZ "O5'" O5* O 0 1 N N N 57.622 21.779 10.066 2.346 -0.352 -3.542 "O5'" DCZ 16
23834DCZ H5 H5 H 0 1 N N N 61.312 17.253 12.956 -0.125 -1.850 4.089 H5 DCZ 17
23835DCZ H6 H6 H 0 1 N N N 60.329 18.873 11.267 -0.562 -2.551 1.784 H6 DCZ 18
23836DCZ HN41 1HN4 H 0 0 N N N 62.722 15.309 13.314 0.718 1.560 4.994 HN41 DCZ 19
23837DCZ HN42 2HN4 H 0 0 N N N 63.929 15.228 12.185 0.444 0.001 5.556 HN42 DCZ 20
23838DCZ "H1'" H1* H 0 1 N N N 61.372 18.737 7.777 -0.712 -2.075 -0.419 "H1'" DCZ 21
23839DCZ "H2'1" 1H2* H 0 0 N N N 59.141 17.731 7.584 -2.480 -0.875 -1.250 "H2'1" DCZ 22
23840DCZ "H2'2" 2H2* H 0 0 N N N 58.713 18.008 9.147 -2.030 0.520 -0.222 "H2'2" DCZ 23
23841DCZ "H3'" H3* H 0 1 N N N 57.679 20.023 8.079 -0.795 1.536 -1.943 "H3'" DCZ 24
23842DCZ "H4'" H4* H 0 1 N N N 59.742 21.835 8.358 -0.115 -1.238 -3.069 "H4'" DCZ 25
23843DCZ "HO3'" *HO3 H 0 0 N N N 58.832 20.975 6.377 -2.793 0.970 -2.987 "HO3'" DCZ 26
23844DCZ "H5'1" 1H5* H 0 0 N N N 58.585 20.128 10.625 0.779 0.819 -4.203 "H5'1" DCZ 27
23845DCZ "H5'2" 2H5* H 0 0 N N N 59.438 21.609 10.863 1.514 1.321 -2.662 "H5'2" DCZ 28
23846DCZ HO51 1HO5 H 0 0 N N N 57.127 21.935 10.861 2.978 0.199 -4.022 HO51 DCZ 29
23847#
23848loop_
23849_chem_comp_bond.comp_id
23850_chem_comp_bond.atom_id_1
23851_chem_comp_bond.atom_id_2
23852_chem_comp_bond.value_order
23853_chem_comp_bond.pdbx_aromatic_flag
23854_chem_comp_bond.pdbx_stereo_config
23855_chem_comp_bond.pdbx_ordinal
23856DCZ N1 C2 SING N N 1
23857DCZ N1 C6 SING N N 2
23858DCZ N1 "C1'" SING N N 3
23859DCZ C2 N3 SING N N 4
23860DCZ C2 O2 DOUB N N 5
23861DCZ N3 C4 DOUB N N 6
23862DCZ C4 C5 SING N N 7
23863DCZ C4 N4 SING N N 8
23864DCZ C5 C6 DOUB N N 9
23865DCZ C5 H5 SING N N 10
23866DCZ C6 H6 SING N N 11
23867DCZ N4 HN41 SING N N 12
23868DCZ N4 HN42 SING N N 13
23869DCZ "C1'" "C2'" SING N N 14
23870DCZ "C1'" "O4'" SING N N 15
23871DCZ "C1'" "H1'" SING N N 16
23872DCZ "C2'" "C3'" SING N N 17
23873DCZ "C2'" "H2'1" SING N N 18
23874DCZ "C2'" "H2'2" SING N N 19
23875DCZ "C3'" "C4'" SING N N 20
23876DCZ "C3'" "O3'" SING N N 21
23877DCZ "C3'" "H3'" SING N N 22
23878DCZ "C4'" "O4'" SING N N 23
23879DCZ "C4'" "C5'" SING N N 24
23880DCZ "C4'" "H4'" SING N N 25
23881DCZ "O3'" "HO3'" SING N N 26
23882DCZ "C5'" "O5'" SING N N 27
23883DCZ "C5'" "H5'1" SING N N 28
23884DCZ "C5'" "H5'2" SING N N 29
23885DCZ "O5'" HO51 SING N N 30
23886#
23887loop_
23888_pdbx_chem_comp_descriptor.comp_id
23889_pdbx_chem_comp_descriptor.type
23890_pdbx_chem_comp_descriptor.program
23891_pdbx_chem_comp_descriptor.program_version
23892_pdbx_chem_comp_descriptor.descriptor
23893DCZ SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C2OC(C(O)C2)CO"
23894DCZ SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2"
23895DCZ SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2"
23896DCZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O"
23897DCZ SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=CC(=NC2=O)N)CO)O"
23898DCZ InChI InChI 1.03 "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1"
23899DCZ InChIKey InChI 1.03 CKTSBUTUHBMZGZ-SHYZEUOFSA-N
23900#
23901loop_
23902_pdbx_chem_comp_identifier.comp_id
23903_pdbx_chem_comp_identifier.type
23904_pdbx_chem_comp_identifier.program
23905_pdbx_chem_comp_identifier.program_version
23906_pdbx_chem_comp_identifier.identifier
23907DCZ "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxycytidine"
23908DCZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one"
23909#
23910loop_
23911_pdbx_chem_comp_audit.comp_id
23912_pdbx_chem_comp_audit.action_type
23913_pdbx_chem_comp_audit.date
23914_pdbx_chem_comp_audit.processing_site
23915DCZ "Create component" 2001-05-30 RCSB
23916DCZ "Modify descriptor" 2011-06-04 RCSB
23917DCZ "Modify linking type" 2017-07-13 RCSB
23918#
23919
23920
23921data_ZN
23922#
23923_chem_comp.id ZN
23924_chem_comp.name "ZINC ION"
23925_chem_comp.type NON-POLYMER
23926_chem_comp.pdbx_type HETAI
23927_chem_comp.formula Zn
23928_chem_comp.mon_nstd_parent_comp_id ?
23929_chem_comp.pdbx_synonyms ?
23930_chem_comp.pdbx_formal_charge 2
23931_chem_comp.pdbx_initial_date 1999-07-08
23932_chem_comp.pdbx_modified_date 2011-06-04
23933_chem_comp.pdbx_ambiguous_flag N
23934_chem_comp.pdbx_release_status REL
23935_chem_comp.pdbx_replaced_by ?
23936_chem_comp.pdbx_replaces ?
23937_chem_comp.formula_weight 65.409
23938_chem_comp.one_letter_code ?
23939_chem_comp.three_letter_code ZN
23940_chem_comp.pdbx_model_coordinates_details ?
23941_chem_comp.pdbx_model_coordinates_missing_flag N
23942_chem_comp.pdbx_ideal_coordinates_details ?
23943_chem_comp.pdbx_ideal_coordinates_missing_flag N
23944_chem_comp.pdbx_model_coordinates_db_code ?
23945_chem_comp.pdbx_subcomponent_list ?
23946_chem_comp.pdbx_processing_site RCSB
23947#
23948_chem_comp_atom.comp_id ZN
23949_chem_comp_atom.atom_id ZN
23950_chem_comp_atom.alt_atom_id ZN
23951_chem_comp_atom.type_symbol ZN
23952_chem_comp_atom.charge 2
23953_chem_comp_atom.pdbx_align 0
23954_chem_comp_atom.pdbx_aromatic_flag N
23955_chem_comp_atom.pdbx_leaving_atom_flag N
23956_chem_comp_atom.pdbx_stereo_config N
23957_chem_comp_atom.model_Cartn_x 0.000
23958_chem_comp_atom.model_Cartn_y 0.000
23959_chem_comp_atom.model_Cartn_z 0.000
23960_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
23961_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
23962_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
23963_chem_comp_atom.pdbx_component_atom_id ZN
23964_chem_comp_atom.pdbx_component_comp_id ZN
23965_chem_comp_atom.pdbx_ordinal 1
23966#
23967loop_
23968_pdbx_chem_comp_descriptor.comp_id
23969_pdbx_chem_comp_descriptor.type
23970_pdbx_chem_comp_descriptor.program
23971_pdbx_chem_comp_descriptor.program_version
23972_pdbx_chem_comp_descriptor.descriptor
23973ZN SMILES ACDLabs 10.04 "[Zn+2]"
23974ZN SMILES_CANONICAL CACTVS 3.341 "[Zn++]"
23975ZN SMILES CACTVS 3.341 "[Zn++]"
23976ZN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Zn+2]"
23977ZN SMILES "OpenEye OEToolkits" 1.5.0 "[Zn+2]"
23978ZN InChI InChI 1.03 InChI=1S/Zn/q+2
23979ZN InChIKey InChI 1.03 PTFCDOFLOPIGGS-UHFFFAOYSA-N
23980#
23981loop_
23982_pdbx_chem_comp_identifier.comp_id
23983_pdbx_chem_comp_identifier.type
23984_pdbx_chem_comp_identifier.program
23985_pdbx_chem_comp_identifier.program_version
23986_pdbx_chem_comp_identifier.identifier
23987ZN "SYSTEMATIC NAME" ACDLabs 10.04 zinc
23988ZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "zinc(+2) cation"
23989#
23990loop_
23991_pdbx_chem_comp_audit.comp_id
23992_pdbx_chem_comp_audit.action_type
23993_pdbx_chem_comp_audit.date
23994_pdbx_chem_comp_audit.processing_site
23995ZN "Create component" 1999-07-08 RCSB
23996ZN "Modify descriptor" 2011-06-04 RCSB
23997#
23998
23999
24000data_HIS_LEO2
24001#
24002_chem_comp.id HIS_LEO2
24003_chem_comp.name "L-HISTIDINE C-TERMINAL DEPROTONATED FRAGMENT"
24004_chem_comp.type "L-PEPTIDE LINKING"
24005_chem_comp.pdbx_type ATOMP
24006_chem_comp.formula "C6 H8 N3 O2"
24007_chem_comp.mon_nstd_parent_comp_id HIS
24008_chem_comp.pdbx_synonyms ?
24009_chem_comp.pdbx_formal_charge -1
24010_chem_comp.pdbx_initial_date 2006-12-20
24011_chem_comp.pdbx_modified_date 2008-04-15
24012_chem_comp.pdbx_ambiguous_flag N
24013_chem_comp.pdbx_release_status REL
24014_chem_comp.pdbx_replaced_by ?
24015_chem_comp.pdbx_replaces ?
24016_chem_comp.formula_weight 154.147
24017_chem_comp.one_letter_code H
24018_chem_comp.three_letter_code HIS
24019_chem_comp.pdbx_model_coordinates_details ?
24020_chem_comp.pdbx_model_coordinates_missing_flag N
24021_chem_comp.pdbx_ideal_coordinates_details Corina
24022_chem_comp.pdbx_ideal_coordinates_missing_flag N
24023_chem_comp.pdbx_model_coordinates_db_code ?
24024_chem_comp.pdbx_processing_site ?
24025#
24026loop_
24027_chem_comp_atom.comp_id
24028_chem_comp_atom.atom_id
24029_chem_comp_atom.alt_atom_id
24030_chem_comp_atom.type_symbol
24031_chem_comp_atom.charge
24032_chem_comp_atom.pdbx_align
24033_chem_comp_atom.pdbx_aromatic_flag
24034_chem_comp_atom.pdbx_leaving_atom_flag
24035_chem_comp_atom.pdbx_stereo_config
24036_chem_comp_atom.model_Cartn_x
24037_chem_comp_atom.model_Cartn_y
24038_chem_comp_atom.model_Cartn_z
24039_chem_comp_atom.pdbx_model_Cartn_x_ideal
24040_chem_comp_atom.pdbx_model_Cartn_y_ideal
24041_chem_comp_atom.pdbx_model_Cartn_z_ideal
24042_chem_comp_atom.pdbx_ordinal
24043HIS_LEO2 N N N -1 1 N N N 33.472 42.685 -4.610 0.914 1.472 0.737 1
24044HIS_LEO2 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.104 0.049 0.423 2
24045HIS_LEO2 C C C 0 1 N N N 33.773 42.279 -7.040 2.546 -0.196 0.058 3
24046HIS_LEO2 O O O 0 1 N N N 33.497 43.444 -7.337 2.959 -1.337 -0.060 4
24047HIS_LEO2 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.207 -0.338 -0.755 5
24048HIS_LEO2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -1.238 -0.209 -0.349 6
24049HIS_LEO2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 -2.024 0.857 -0.558 7
24050HIS_LEO2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.969 -1.148 0.283 8
24051HIS_LEO2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -3.213 0.617 -0.076 9
24052HIS_LEO2 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 -3.221 -0.623 0.458 10
24053HIS_LEO2 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 3.299 0.747 -0.119 11
24054HIS_LEO2 H H H 0 1 N N N 33.485 42.227 -3.721 1.150 2.051 -0.055 12
24055HIS_LEO2 HA HA H 0 1 N N N 34.155 40.908 -5.439 0.842 -0.553 1.292 13
24056HIS_LEO2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.408 0.324 -1.598 14
24057HIS_LEO2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.413 -1.368 -1.045 15
24058HIS_LEO2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 -1.752 1.678 -0.998 16
24059HIS_LEO2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.632 -2.126 0.591 17
24060HIS_LEO2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -4.051 1.297 -0.102 18
24061HIS_LEO2 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 -3.974 -1.061 0.884 19
24062#
24063loop_
24064_chem_comp_bond.comp_id
24065_chem_comp_bond.atom_id_1
24066_chem_comp_bond.atom_id_2
24067_chem_comp_bond.value_order
24068_chem_comp_bond.pdbx_aromatic_flag
24069_chem_comp_bond.pdbx_stereo_config
24070_chem_comp_bond.pdbx_ordinal
24071HIS_LEO2 N CA SING N N 1
24072HIS_LEO2 N H SING N N 2
24073HIS_LEO2 CA C SING N N 3
24074HIS_LEO2 CA CB SING N N 4
24075HIS_LEO2 CA HA SING N N 5
24076HIS_LEO2 C O DOUB N N 6
24077HIS_LEO2 C OXT SING N N 7
24078HIS_LEO2 CB CG SING N N 8
24079HIS_LEO2 CB HB2 SING N N 9
24080HIS_LEO2 CB HB3 SING N N 10
24081HIS_LEO2 CG ND1 SING Y N 11
24082HIS_LEO2 CG CD2 DOUB Y N 12
24083HIS_LEO2 ND1 CE1 DOUB Y N 13
24084HIS_LEO2 ND1 HD1 SING N N 14
24085HIS_LEO2 CD2 NE2 SING Y N 15
24086HIS_LEO2 CD2 HD2 SING N N 16
24087HIS_LEO2 CE1 NE2 SING Y N 17
24088HIS_LEO2 CE1 HE1 SING N N 18
24089HIS_LEO2 NE2 HE2 SING N N 19
24090#
24091loop_
24092_pdbx_chem_comp_descriptor.comp_id
24093_pdbx_chem_comp_descriptor.type
24094_pdbx_chem_comp_descriptor.program
24095_pdbx_chem_comp_descriptor.program_version
24096_pdbx_chem_comp_descriptor.descriptor
24097HIS_LEO2 SMILES ACDLabs 10.04 O=C([O-])C([NH-])Cc1cnc[nH+]1
24098HIS_LEO2 InChI InChI 1.01 InChI=1/C6H8N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5,7H,1H2,(H,8,9)(H,10,11)/q-1/t5-/m0/s1
24099HIS_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O
24100HIS_LEO2 SMILES CACTVS 3.341 [NH-][CH](Cc1c[nH]c[nH+]1)C([O-])=O
24101HIS_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)C[C@@H](C(=O)[O-])[NH-]
24102HIS_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[nH]1)CC(C(=O)[O-])[NH-]
24103#
24104loop_
24105_pdbx_chem_comp_identifier.comp_id
24106_pdbx_chem_comp_identifier.type
24107_pdbx_chem_comp_identifier.program
24108_pdbx_chem_comp_identifier.program_version
24109_pdbx_chem_comp_identifier.identifier
24110HIS_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-(1H-imidazol-3-ium-4-yl)propanoate
24111HIS_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-(1H-imidazol-3-ium-4-yl)propanoate
24112#
24113
24114
24115data_ADP
24116#
24117_chem_comp.id ADP
24118_chem_comp.name "ADENOSINE-5'-DIPHOSPHATE"
24119_chem_comp.type NON-POLYMER
24120_chem_comp.pdbx_type HETAIN
24121_chem_comp.formula "C10 H15 N5 O10 P2"
24122_chem_comp.mon_nstd_parent_comp_id A
24123_chem_comp.pdbx_synonyms ?
24124_chem_comp.pdbx_formal_charge 0
24125_chem_comp.pdbx_initial_date 1999-07-08
24126_chem_comp.pdbx_modified_date 2011-06-04
24127_chem_comp.pdbx_ambiguous_flag N
24128_chem_comp.pdbx_release_status REL
24129_chem_comp.pdbx_replaced_by ?
24130_chem_comp.pdbx_replaces ?
24131_chem_comp.formula_weight 427.201
24132_chem_comp.one_letter_code ?
24133_chem_comp.three_letter_code ADP
24134_chem_comp.pdbx_model_coordinates_details ?
24135_chem_comp.pdbx_model_coordinates_missing_flag N
24136_chem_comp.pdbx_ideal_coordinates_details ?
24137_chem_comp.pdbx_ideal_coordinates_missing_flag N
24138_chem_comp.pdbx_model_coordinates_db_code 1PHP
24139_chem_comp.pdbx_subcomponent_list ?
24140_chem_comp.pdbx_processing_site RCSB
24141#
24142loop_
24143_chem_comp_atom.comp_id
24144_chem_comp_atom.atom_id
24145_chem_comp_atom.alt_atom_id
24146_chem_comp_atom.type_symbol
24147_chem_comp_atom.charge
24148_chem_comp_atom.pdbx_align
24149_chem_comp_atom.pdbx_aromatic_flag
24150_chem_comp_atom.pdbx_leaving_atom_flag
24151_chem_comp_atom.pdbx_stereo_config
24152_chem_comp_atom.model_Cartn_x
24153_chem_comp_atom.model_Cartn_y
24154_chem_comp_atom.model_Cartn_z
24155_chem_comp_atom.pdbx_model_Cartn_x_ideal
24156_chem_comp_atom.pdbx_model_Cartn_y_ideal
24157_chem_comp_atom.pdbx_model_Cartn_z_ideal
24158_chem_comp_atom.pdbx_component_atom_id
24159_chem_comp_atom.pdbx_component_comp_id
24160_chem_comp_atom.pdbx_ordinal
24161ADP PB PB P 0 1 N N N 44.669 2.928 38.556 1.162 -0.221 -5.685 PB ADP 1
24162ADP O1B O1B O 0 1 N N N 46.021 3.508 38.317 1.725 1.133 -5.492 O1B ADP 2
24163ADP O2B O2B O 0 1 N N N 43.709 3.812 37.905 2.190 -1.112 -6.546 O2B ADP 3
24164ADP O3B O3B O 0 1 N N N 44.459 1.449 38.382 -0.240 -0.113 -6.467 O3B ADP 4
24165ADP PA PA P 0 1 N N S 43.230 2.955 41.110 -0.105 0.025 -3.446 PA ADP 5
24166ADP O1A O1A O 0 1 N N N 41.975 3.497 40.573 0.476 1.376 -3.288 O1A ADP 6
24167ADP O2A O2A O 0 1 N N N 42.962 1.501 41.401 -1.487 0.129 -4.266 O2A ADP 7
24168ADP O3A O3A O 0 1 N N N 44.522 3.210 40.212 0.925 -0.913 -4.250 O3A ADP 8
24169ADP "O5'" O5* O 0 1 N N N 43.462 3.832 42.407 -0.389 -0.609 -1.994 "O5'" ADP 9
24170ADP "C5'" C5* C 0 1 N N N 43.735 5.246 42.335 -1.307 0.264 -1.333 "C5'" ADP 10
24171ADP "C4'" C4* C 0 1 N N R 43.095 5.810 43.626 -1.620 -0.284 0.059 "C4'" ADP 11
24172ADP "O4'" O4* O 0 1 N N N 43.764 5.261 44.779 -0.417 -0.348 0.857 "O4'" ADP 12
24173ADP "C3'" C3* C 0 1 N N S 43.337 7.325 43.617 -2.550 0.683 0.825 "C3'" ADP 13
24174ADP "O3'" O3* O 0 1 N N N 42.056 7.988 43.560 -3.907 0.245 0.739 "O3'" ADP 14
24175ADP "C2'" C2* C 0 1 N N R 43.946 7.593 45.083 -2.047 0.611 2.286 "C2'" ADP 15
24176ADP "O2'" O2* O 0 1 N N N 43.554 8.726 45.877 -3.080 0.129 3.148 "O2'" ADP 16
24177ADP "C1'" C1* C 0 1 N N R 43.613 6.275 45.813 -0.871 -0.388 2.227 "C1'" ADP 17
24178ADP N9 N9 N 0 1 Y N N 44.375 5.781 46.991 0.201 0.031 3.132 N9 ADP 18
24179ADP C8 C8 C 0 1 Y N N 45.711 5.486 47.062 1.231 0.870 2.827 C8 ADP 19
24180ADP N7 N7 N 0 1 Y N N 46.202 5.379 48.282 2.000 1.027 3.865 N7 ADP 20
24181ADP C5 C5 C 0 1 Y N N 45.067 5.597 49.064 1.509 0.305 4.902 C5 ADP 21
24182ADP C6 C6 C 0 1 Y N N 44.883 5.623 50.499 1.910 0.087 6.231 C6 ADP 22
24183ADP N6 N6 N 0 1 N N N 45.912 5.433 51.325 3.044 0.697 6.738 N6 ADP 23
24184ADP N1 N1 N 0 1 Y N N 43.626 5.852 50.896 1.171 -0.714 6.991 N1 ADP 24
24185ADP C2 C2 C 0 1 Y N N 42.590 6.076 50.067 0.088 -1.300 6.516 C2 ADP 25
24186ADP N3 N3 N 0 1 Y N N 42.675 6.067 48.735 -0.321 -1.130 5.277 N3 ADP 26
24187ADP C4 C4 C 0 1 Y N N 43.951 5.821 48.304 0.353 -0.346 4.442 C4 ADP 27
24188ADP HOB2 2HOB H 0 0 N N N 42.847 3.442 38.057 2.304 -0.664 -7.396 HOB2 ADP 28
24189ADP HOB3 3HOB H 0 0 N N N 43.597 1.079 38.534 -0.572 -1.016 -6.571 HOB3 ADP 29
24190ADP HOA2 2HOA H 0 0 N N N 43.773 1.150 41.748 -1.833 -0.770 -4.346 HOA2 ADP 30
24191ADP "H5'1" 1H5* H 0 0 N N N 44.812 5.500 42.206 -2.227 0.330 -1.913 "H5'1" ADP 31
24192ADP "H5'2" 2H5* H 0 0 N N N 43.385 5.735 41.396 -0.862 1.255 -1.242 "H5'2" ADP 32
24193ADP "H4'" H4* H 0 1 N N N 42.010 5.556 43.668 -2.078 -1.270 -0.015 "H4'" ADP 33
24194ADP "H3'" H3* H 0 1 N N N 43.978 7.672 42.773 -2.451 1.696 0.435 "H3'" ADP 34
24195ADP "HO3'" *HO3 H 0 0 N N N 42.205 8.926 43.554 -4.439 0.884 1.233 "HO3'" ADP 35
24196ADP "H2'" H2* H 0 1 N N N 45.014 7.879 44.941 -1.699 1.589 2.618 "H2'" ADP 36
24197ADP "HO2'" *HO2 H 0 0 N N N 43.913 8.884 46.742 -3.807 0.764 3.094 "HO2'" ADP 37
24198ADP "H1'" H1* H 0 1 N N N 42.621 6.482 46.279 -1.212 -1.391 2.485 "H1'" ADP 38
24199ADP H8 H8 H 0 1 N N N 46.358 5.341 46.181 1.387 1.335 1.865 H8 ADP 39
24200ADP HN61 1HN6 H 0 0 N N N 45.782 5.451 52.336 3.308 0.542 7.658 HN61 ADP 40
24201ADP HN62 2HN6 H 0 0 N N N 46.639 6.107 51.086 3.577 1.277 6.172 HN62 ADP 41
24202ADP H2 H2 H 0 1 N N N 41.601 6.281 50.510 -0.482 -1.944 7.169 H2 ADP 42
24203#
24204loop_
24205_chem_comp_bond.comp_id
24206_chem_comp_bond.atom_id_1
24207_chem_comp_bond.atom_id_2
24208_chem_comp_bond.value_order
24209_chem_comp_bond.pdbx_aromatic_flag
24210_chem_comp_bond.pdbx_stereo_config
24211_chem_comp_bond.pdbx_ordinal
24212ADP PB O1B DOUB N N 1
24213ADP PB O2B SING N N 2
24214ADP PB O3B SING N N 3
24215ADP PB O3A SING N N 4
24216ADP O2B HOB2 SING N N 5
24217ADP O3B HOB3 SING N N 6
24218ADP PA O1A DOUB N N 7
24219ADP PA O2A SING N N 8
24220ADP PA O3A SING N N 9
24221ADP PA "O5'" SING N N 10
24222ADP O2A HOA2 SING N N 11
24223ADP "O5'" "C5'" SING N N 12
24224ADP "C5'" "C4'" SING N N 13
24225ADP "C5'" "H5'1" SING N N 14
24226ADP "C5'" "H5'2" SING N N 15
24227ADP "C4'" "O4'" SING N N 16
24228ADP "C4'" "C3'" SING N N 17
24229ADP "C4'" "H4'" SING N N 18
24230ADP "O4'" "C1'" SING N N 19
24231ADP "C3'" "O3'" SING N N 20
24232ADP "C3'" "C2'" SING N N 21
24233ADP "C3'" "H3'" SING N N 22
24234ADP "O3'" "HO3'" SING N N 23
24235ADP "C2'" "O2'" SING N N 24
24236ADP "C2'" "C1'" SING N N 25
24237ADP "C2'" "H2'" SING N N 26
24238ADP "O2'" "HO2'" SING N N 27
24239ADP "C1'" N9 SING N N 28
24240ADP "C1'" "H1'" SING N N 29
24241ADP N9 C8 SING Y N 30
24242ADP N9 C4 SING Y N 31
24243ADP C8 N7 DOUB Y N 32
24244ADP C8 H8 SING N N 33
24245ADP N7 C5 SING Y N 34
24246ADP C5 C6 SING Y N 35
24247ADP C5 C4 DOUB Y N 36
24248ADP C6 N6 SING N N 37
24249ADP C6 N1 DOUB Y N 38
24250ADP N6 HN61 SING N N 39
24251ADP N6 HN62 SING N N 40
24252ADP N1 C2 SING Y N 41
24253ADP C2 N3 DOUB Y N 42
24254ADP C2 H2 SING N N 43
24255ADP N3 C4 SING Y N 44
24256#
24257loop_
24258_pdbx_chem_comp_descriptor.comp_id
24259_pdbx_chem_comp_descriptor.type
24260_pdbx_chem_comp_descriptor.program
24261_pdbx_chem_comp_descriptor.program_version
24262_pdbx_chem_comp_descriptor.descriptor
24263ADP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O"
24264ADP SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"
24265ADP SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O"
24266ADP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N"
24267ADP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N"
24268ADP InChI InChI 1.03 "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"
24269ADP InChIKey InChI 1.03 XTWYTFMLZFPYCI-KQYNXXCUSA-N
24270#
24271loop_
24272_pdbx_chem_comp_identifier.comp_id
24273_pdbx_chem_comp_identifier.type
24274_pdbx_chem_comp_identifier.program
24275_pdbx_chem_comp_identifier.program_version
24276_pdbx_chem_comp_identifier.identifier
24277ADP "SYSTEMATIC NAME" ACDLabs 10.04
24278;adenosine 5'-(trihydrogen diphosphate)
24279;
24280ADP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate"
24281#
24282loop_
24283_pdbx_chem_comp_audit.comp_id
24284_pdbx_chem_comp_audit.action_type
24285_pdbx_chem_comp_audit.date
24286_pdbx_chem_comp_audit.processing_site
24287ADP "Create component" 1999-07-08 RCSB
24288ADP "Modify descriptor" 2011-06-04 RCSB
24289#
24290
24291
24292data_ALA_LFZW
24293#
24294_chem_comp.id ALA_LFZW
24295_chem_comp.name "L-ALALINE FREE ZWITTERION"
24296_chem_comp.type "L-PEPTIDE LINKING"
24297_chem_comp.pdbx_type ATOMP
24298_chem_comp.formula "C3 H7 N O2"
24299_chem_comp.mon_nstd_parent_comp_id ALA
24300_chem_comp.pdbx_synonyms ?
24301_chem_comp.pdbx_formal_charge 0
24302_chem_comp.pdbx_initial_date 2006-12-20
24303_chem_comp.pdbx_modified_date 2008-04-15
24304_chem_comp.pdbx_ambiguous_flag N
24305_chem_comp.pdbx_release_status REL
24306_chem_comp.pdbx_replaced_by ?
24307_chem_comp.pdbx_replaces ?
24308_chem_comp.formula_weight 89.093
24309_chem_comp.one_letter_code A
24310_chem_comp.three_letter_code ALA
24311_chem_comp.pdbx_model_coordinates_details ?
24312_chem_comp.pdbx_model_coordinates_missing_flag N
24313_chem_comp.pdbx_ideal_coordinates_details Corina
24314_chem_comp.pdbx_ideal_coordinates_missing_flag N
24315_chem_comp.pdbx_model_coordinates_db_code ?
24316_chem_comp.pdbx_processing_site ?
24317#
24318loop_
24319_chem_comp_atom.comp_id
24320_chem_comp_atom.atom_id
24321_chem_comp_atom.alt_atom_id
24322_chem_comp_atom.type_symbol
24323_chem_comp_atom.charge
24324_chem_comp_atom.pdbx_align
24325_chem_comp_atom.pdbx_aromatic_flag
24326_chem_comp_atom.pdbx_leaving_atom_flag
24327_chem_comp_atom.pdbx_stereo_config
24328_chem_comp_atom.model_Cartn_x
24329_chem_comp_atom.model_Cartn_y
24330_chem_comp_atom.model_Cartn_z
24331_chem_comp_atom.pdbx_model_Cartn_x_ideal
24332_chem_comp_atom.pdbx_model_Cartn_y_ideal
24333_chem_comp_atom.pdbx_model_Cartn_z_ideal
24334_chem_comp_atom.pdbx_ordinal
24335ALA_LFZW N N N 1 1 N N N 2.281 26.213 12.804 -1.442 1.041 0.134 1
24336ALA_LFZW CA CA C 0 1 N N S 1.169 26.942 13.411 -0.674 -0.179 0.418 2
24337ALA_LFZW C C C 0 1 N N N 1.539 28.344 13.874 0.774 0.046 0.064 3
24338ALA_LFZW O O O 0 1 N N N 2.709 28.647 14.114 1.133 1.122 -0.383 4
24339ALA_LFZW CB CB C 0 1 N N N 0.601 26.143 14.574 -1.228 -1.336 -0.414 5
24340ALA_LFZW OXT OXT O -1 1 N Y N 0.523 29.194 13.997 1.587 -0.849 0.225 6
24341ALA_LFZW HA HA H 0 1 N N N 0.410 27.066 12.624 -0.755 -0.421 1.477 7
24342ALA_LFZW HB1 1HB H 0 1 N N N 0.464 25.095 14.268 -1.147 -1.094 -1.474 8
24343ALA_LFZW HB2 2HB H 0 1 N N N 1.297 26.188 15.424 -0.658 -2.241 -0.204 9
24344ALA_LFZW HB3 3HB H 0 1 N N N -0.369 26.568 14.871 -2.275 -1.499 -0.159 10
24345ALA_LFZW H1 H1 H 0 1 N N N 2.083 26.047 11.838 -1.076 1.804 0.683 11
24346ALA_LFZW H2 H2 H 0 1 N N N 3.118 26.755 12.884 -1.366 1.265 -0.847 12
24347ALA_LFZW H3 H3 H 0 1 N N N 2.403 25.339 13.275 -2.411 0.891 0.371 13
24348#
24349loop_
24350_chem_comp_bond.comp_id
24351_chem_comp_bond.atom_id_1
24352_chem_comp_bond.atom_id_2
24353_chem_comp_bond.value_order
24354_chem_comp_bond.pdbx_aromatic_flag
24355_chem_comp_bond.pdbx_stereo_config
24356_chem_comp_bond.pdbx_ordinal
24357ALA_LFZW N CA SING N N 1
24358ALA_LFZW CA C SING N N 2
24359ALA_LFZW CA CB SING N N 3
24360ALA_LFZW CA HA SING N N 4
24361ALA_LFZW C O DOUB N N 5
24362ALA_LFZW C OXT SING N N 6
24363ALA_LFZW CB HB1 SING N N 7
24364ALA_LFZW CB HB2 SING N N 8
24365ALA_LFZW CB HB3 SING N N 9
24366ALA_LFZW H1 N SING N N 10
24367ALA_LFZW H2 N SING N N 11
24368ALA_LFZW H3 N SING N N 12
24369#
24370loop_
24371_pdbx_chem_comp_descriptor.comp_id
24372_pdbx_chem_comp_descriptor.type
24373_pdbx_chem_comp_descriptor.program
24374_pdbx_chem_comp_descriptor.program_version
24375_pdbx_chem_comp_descriptor.descriptor
24376ALA_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])C
24377ALA_LFZW InChI InChI 1.01 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
24378ALA_LFZW SMILES_CANONICAL CACTVS 3.341 C[C@H]([NH3+])C([O-])=O
24379ALA_LFZW SMILES CACTVS 3.341 C[CH]([NH3+])C([O-])=O
24380ALA_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)[O-])[NH3+]
24381ALA_LFZW SMILES "OpenEye OEToolkits" 1.5.0 CC(C(=O)[O-])[NH3+]
24382#
24383loop_
24384_pdbx_chem_comp_identifier.comp_id
24385_pdbx_chem_comp_identifier.type
24386_pdbx_chem_comp_identifier.program
24387_pdbx_chem_comp_identifier.program_version
24388_pdbx_chem_comp_identifier.identifier
24389ALA_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammoniopropanoate
24390ALA_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumylpropanoate
24391#
24392
24393
24394data_CSP
24395#
24396_chem_comp.id CSP
24397_chem_comp.name S-PHOSPHOCYSTEINE
24398_chem_comp.type "L-PEPTIDE LINKING"
24399_chem_comp.pdbx_type ATOMP
24400_chem_comp.formula "C3 H8 N O5 P S"
24401_chem_comp.mon_nstd_parent_comp_id CYS
24402_chem_comp.pdbx_synonyms ?
24403_chem_comp.pdbx_formal_charge 0
24404_chem_comp.pdbx_initial_date 1999-07-08
24405_chem_comp.pdbx_modified_date 2011-06-04
24406_chem_comp.pdbx_ambiguous_flag N
24407_chem_comp.pdbx_release_status REL
24408_chem_comp.pdbx_replaced_by ?
24409_chem_comp.pdbx_replaces ?
24410_chem_comp.formula_weight 201.138
24411_chem_comp.one_letter_code C
24412_chem_comp.three_letter_code CSP
24413_chem_comp.pdbx_model_coordinates_details ?
24414_chem_comp.pdbx_model_coordinates_missing_flag N
24415_chem_comp.pdbx_ideal_coordinates_details ?
24416_chem_comp.pdbx_ideal_coordinates_missing_flag N
24417_chem_comp.pdbx_model_coordinates_db_code 1A5Y
24418_chem_comp.pdbx_subcomponent_list ?
24419_chem_comp.pdbx_processing_site EBI
24420#
24421loop_
24422_chem_comp_atom.comp_id
24423_chem_comp_atom.atom_id
24424_chem_comp_atom.alt_atom_id
24425_chem_comp_atom.type_symbol
24426_chem_comp_atom.charge
24427_chem_comp_atom.pdbx_align
24428_chem_comp_atom.pdbx_aromatic_flag
24429_chem_comp_atom.pdbx_leaving_atom_flag
24430_chem_comp_atom.pdbx_stereo_config
24431_chem_comp_atom.model_Cartn_x
24432_chem_comp_atom.model_Cartn_y
24433_chem_comp_atom.model_Cartn_z
24434_chem_comp_atom.pdbx_model_Cartn_x_ideal
24435_chem_comp_atom.pdbx_model_Cartn_y_ideal
24436_chem_comp_atom.pdbx_model_Cartn_z_ideal
24437_chem_comp_atom.pdbx_component_atom_id
24438_chem_comp_atom.pdbx_component_comp_id
24439_chem_comp_atom.pdbx_ordinal
24440CSP N N N 0 1 N N N 41.678 17.351 10.040 1.824 -0.178 2.149 N CSP 1
24441CSP CA CA C 0 1 N N R 42.033 18.190 8.891 0.494 0.437 2.044 CA CSP 2
24442CSP CB CB C 0 1 N N N 43.542 18.186 8.581 -0.146 0.042 0.711 CB CSP 3
24443CSP SG SG S 0 1 N N N 44.426 16.615 8.627 0.896 0.620 -0.655 SG CSP 4
24444CSP C C C 0 1 N N N 41.150 17.626 7.791 -0.372 -0.042 3.179 C CSP 5
24445CSP O O O 0 1 N N N 39.945 17.499 8.021 -0.196 -1.141 3.651 O CSP 6
24446CSP OXT OXT O 0 1 N Y N 41.672 17.330 6.609 -1.339 0.749 3.667 OXT CSP 7
24447CSP P P P 0 1 N N N 45.143 16.299 6.872 -0.243 -0.068 -2.304 P CSP 8
24448CSP O1P O1P O 0 1 N N N 45.508 14.779 6.719 -1.587 0.551 -2.269 O1P CSP 9
24449CSP O2P O2P O 0 1 N N N 46.420 17.143 6.648 0.497 0.334 -3.675 O2P CSP 10
24450CSP O3P O3P O 0 1 N N N 44.084 16.690 5.796 -0.389 -1.669 -2.224 O3P CSP 11
24451CSP H 1HN H 0 1 N N N 41.574 16.387 9.906 2.332 0.086 1.318 H CSP 12
24452CSP H2 2HN H 0 1 N Y N 42.218 17.615 10.863 1.686 -1.176 2.098 H2 CSP 13
24453CSP HA HA H 0 1 N N N 41.853 19.278 9.054 0.590 1.521 2.093 HA CSP 14
24454CSP HB2 1HB H 0 1 N N N 43.709 18.666 7.588 -0.243 -1.042 0.662 HB2 CSP 15
24455CSP HB3 2HB H 0 1 N N N 44.052 18.909 9.258 -1.133 0.499 0.634 HB3 CSP 16
24456CSP HXT HXT H 0 1 N Y N 41.119 16.977 5.921 -1.895 0.441 4.396 HXT CSP 17
24457CSP HO2P PHO2 H 0 0 N N N 46.774 16.986 5.780 -0.052 0.003 -4.398 HO2P CSP 18
24458CSP HO3P PHO3 H 0 0 N N N 44.438 16.533 4.928 0.505 -2.033 -2.250 HO3P CSP 19
24459#
24460loop_
24461_chem_comp_bond.comp_id
24462_chem_comp_bond.atom_id_1
24463_chem_comp_bond.atom_id_2
24464_chem_comp_bond.value_order
24465_chem_comp_bond.pdbx_aromatic_flag
24466_chem_comp_bond.pdbx_stereo_config
24467_chem_comp_bond.pdbx_ordinal
24468CSP N CA SING N N 1
24469CSP N H SING N N 2
24470CSP N H2 SING N N 3
24471CSP CA CB SING N N 4
24472CSP CA C SING N N 5
24473CSP CA HA SING N N 6
24474CSP CB SG SING N N 7
24475CSP CB HB2 SING N N 8
24476CSP CB HB3 SING N N 9
24477CSP SG P SING N N 10
24478CSP C O DOUB N N 11
24479CSP C OXT SING N N 12
24480CSP OXT HXT SING N N 13
24481CSP P O1P DOUB N N 14
24482CSP P O2P SING N N 15
24483CSP P O3P SING N N 16
24484CSP O2P HO2P SING N N 17
24485CSP O3P HO3P SING N N 18
24486#
24487loop_
24488_pdbx_chem_comp_descriptor.comp_id
24489_pdbx_chem_comp_descriptor.type
24490_pdbx_chem_comp_descriptor.program
24491_pdbx_chem_comp_descriptor.program_version
24492_pdbx_chem_comp_descriptor.descriptor
24493CSP SMILES ACDLabs 10.04 "O=P(O)(O)SCC(C(=O)O)N"
24494CSP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[P](O)(O)=O)C(O)=O"
24495CSP SMILES CACTVS 3.341 "N[CH](CS[P](O)(O)=O)C(O)=O"
24496CSP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SP(=O)(O)O"
24497CSP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SP(=O)(O)O"
24498CSP InChI InChI 1.03 "InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1"
24499CSP InChIKey InChI 1.03 MNEMQJJMDDZXRO-REOHCLBHSA-N
24500#
24501loop_
24502_pdbx_chem_comp_identifier.comp_id
24503_pdbx_chem_comp_identifier.type
24504_pdbx_chem_comp_identifier.program
24505_pdbx_chem_comp_identifier.program_version
24506_pdbx_chem_comp_identifier.identifier
24507CSP "SYSTEMATIC NAME" ACDLabs 10.04 S-phosphono-L-cysteine
24508CSP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-phosphonosulfanyl-propanoic acid"
24509#
24510loop_
24511_pdbx_chem_comp_audit.comp_id
24512_pdbx_chem_comp_audit.action_type
24513_pdbx_chem_comp_audit.date
24514_pdbx_chem_comp_audit.processing_site
24515CSP "Create component" 1999-07-08 EBI
24516CSP "Modify descriptor" 2011-06-04 RCSB
24517#
24518
24519
24520data_GLY_LL
24521#
24522_chem_comp.id GLY_LL
24523_chem_comp.name "L-GLYCINE - LINKING EMBEDDED FRAGMENT"
24524_chem_comp.type "L-PEPTIDE LINKING"
24525_chem_comp.pdbx_type ATOMP
24526_chem_comp.formula "C2 H3 N O"
24527_chem_comp.mon_nstd_parent_comp_id GLY
24528_chem_comp.pdbx_synonyms ?
24529_chem_comp.pdbx_formal_charge -2
24530_chem_comp.pdbx_initial_date 2006-12-20
24531_chem_comp.pdbx_modified_date 2008-04-15
24532_chem_comp.pdbx_ambiguous_flag N
24533_chem_comp.pdbx_release_status REL
24534_chem_comp.pdbx_replaced_by ?
24535_chem_comp.pdbx_replaces ?
24536_chem_comp.formula_weight 57.051
24537_chem_comp.one_letter_code G
24538_chem_comp.three_letter_code GLY
24539_chem_comp.pdbx_model_coordinates_details ?
24540_chem_comp.pdbx_model_coordinates_missing_flag N
24541_chem_comp.pdbx_ideal_coordinates_details Corina
24542_chem_comp.pdbx_ideal_coordinates_missing_flag N
24543_chem_comp.pdbx_model_coordinates_db_code ?
24544_chem_comp.pdbx_processing_site ?
24545#
24546loop_
24547_chem_comp_atom.comp_id
24548_chem_comp_atom.atom_id
24549_chem_comp_atom.alt_atom_id
24550_chem_comp_atom.type_symbol
24551_chem_comp_atom.charge
24552_chem_comp_atom.pdbx_align
24553_chem_comp_atom.pdbx_aromatic_flag
24554_chem_comp_atom.pdbx_leaving_atom_flag
24555_chem_comp_atom.pdbx_stereo_config
24556_chem_comp_atom.model_Cartn_x
24557_chem_comp_atom.model_Cartn_y
24558_chem_comp_atom.model_Cartn_z
24559_chem_comp_atom.pdbx_model_Cartn_x_ideal
24560_chem_comp_atom.pdbx_model_Cartn_y_ideal
24561_chem_comp_atom.pdbx_model_Cartn_z_ideal
24562_chem_comp_atom.pdbx_ordinal
24563GLY_LL N N N -1 1 N N N 25.463 35.609 47.047 1.794 -0.297 0.000 1
24564GLY_LL CA CA C 0 1 N N N 25.329 37.024 46.850 0.561 0.500 -0.000 2
24565GLY_LL C C C -1 1 N N N 26.081 37.335 45.572 -0.632 -0.420 0.000 3
24566GLY_LL O O O 0 1 N N N 27.024 36.627 45.222 -1.749 0.039 -0.000 4
24567GLY_LL H H H 0 1 N N N 25.494 35.150 46.159 2.609 0.298 -0.000 5
24568GLY_LL HA2 1HA H 0 1 N N N 24.270 37.305 46.757 0.535 1.129 0.890 6
24569GLY_LL HA3 2HA H 0 1 N N N 25.731 37.590 47.703 0.535 1.129 -0.890 7
24570#
24571loop_
24572_chem_comp_bond.comp_id
24573_chem_comp_bond.atom_id_1
24574_chem_comp_bond.atom_id_2
24575_chem_comp_bond.value_order
24576_chem_comp_bond.pdbx_aromatic_flag
24577_chem_comp_bond.pdbx_stereo_config
24578_chem_comp_bond.pdbx_ordinal
24579GLY_LL N CA SING N N 1
24580GLY_LL N H SING N N 2
24581GLY_LL CA C SING N N 3
24582GLY_LL CA HA2 SING N N 4
24583GLY_LL CA HA3 SING N N 5
24584GLY_LL C O DOUB N N 6
24585#
24586loop_
24587_pdbx_chem_comp_descriptor.comp_id
24588_pdbx_chem_comp_descriptor.type
24589_pdbx_chem_comp_descriptor.program
24590_pdbx_chem_comp_descriptor.program_version
24591_pdbx_chem_comp_descriptor.descriptor
24592GLY_LL SMILES ACDLabs 10.04 O=[C-]C[NH-]
24593GLY_LL InChI InChI 1.01 InChI=1/C2H3NO/c3-1-2-4/h3H,1H2/q-2
24594GLY_LL SMILES_CANONICAL CACTVS 3.341 [NH-]C[C-]=O
24595GLY_LL SMILES CACTVS 3.341 [NH-]C[C-]=O
24596GLY_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C-]=O)[NH-]
24597GLY_LL SMILES "OpenEye OEToolkits" 1.5.0 C([C-]=O)[NH-]
24598#
24599loop_
24600_pdbx_chem_comp_identifier.comp_id
24601_pdbx_chem_comp_identifier.type
24602_pdbx_chem_comp_identifier.program
24603_pdbx_chem_comp_identifier.program_version
24604_pdbx_chem_comp_identifier.identifier
24605GLY_LL "SYSTEMATIC NAME" ACDLabs 10.04 (2-oxoethan-2-idyl)azanide
24606GLY_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-oxoethylazanide
24607#
24608
24609
24610data_THC
24611#
24612_chem_comp.id THC
24613_chem_comp.name N-METHYLCARBONYLTHREONINE
24614_chem_comp.type "L-PEPTIDE LINKING"
24615_chem_comp.pdbx_type ATOMP
24616_chem_comp.formula "C6 H11 N O4"
24617_chem_comp.mon_nstd_parent_comp_id THR
24618_chem_comp.pdbx_synonyms ?
24619_chem_comp.pdbx_formal_charge 0
24620_chem_comp.pdbx_initial_date 1999-07-08
24621_chem_comp.pdbx_modified_date 2011-06-04
24622_chem_comp.pdbx_ambiguous_flag N
24623_chem_comp.pdbx_release_status REL
24624_chem_comp.pdbx_replaced_by ?
24625_chem_comp.pdbx_replaces ?
24626_chem_comp.formula_weight 161.156
24627_chem_comp.one_letter_code T
24628_chem_comp.three_letter_code THC
24629_chem_comp.pdbx_model_coordinates_details ?
24630_chem_comp.pdbx_model_coordinates_missing_flag N
24631_chem_comp.pdbx_ideal_coordinates_details ?
24632_chem_comp.pdbx_ideal_coordinates_missing_flag N
24633_chem_comp.pdbx_model_coordinates_db_code 1A7C
24634_chem_comp.pdbx_subcomponent_list ?
24635_chem_comp.pdbx_processing_site EBI
24636#
24637loop_
24638_chem_comp_atom.comp_id
24639_chem_comp_atom.atom_id
24640_chem_comp_atom.alt_atom_id
24641_chem_comp_atom.type_symbol
24642_chem_comp_atom.charge
24643_chem_comp_atom.pdbx_align
24644_chem_comp_atom.pdbx_aromatic_flag
24645_chem_comp_atom.pdbx_leaving_atom_flag
24646_chem_comp_atom.pdbx_stereo_config
24647_chem_comp_atom.model_Cartn_x
24648_chem_comp_atom.model_Cartn_y
24649_chem_comp_atom.model_Cartn_z
24650_chem_comp_atom.pdbx_model_Cartn_x_ideal
24651_chem_comp_atom.pdbx_model_Cartn_y_ideal
24652_chem_comp_atom.pdbx_model_Cartn_z_ideal
24653_chem_comp_atom.pdbx_component_atom_id
24654_chem_comp_atom.pdbx_component_comp_id
24655_chem_comp_atom.pdbx_ordinal
24656THC N N N 0 1 N N N 14.255 16.639 35.459 0.407 0.336 -0.755 N THC 1
24657THC CN CN C 0 1 N N N 14.426 15.748 36.430 0.062 -0.046 -2.000 CN THC 2
24658THC ON ON O 0 1 N N N 15.044 14.694 36.274 -0.539 -1.085 -2.170 ON THC 3
24659THC CM CM C 0 1 N N N 13.815 16.103 37.772 0.426 0.815 -3.182 CM THC 4
24660THC CA CA C 0 1 N N S 14.790 16.427 34.117 0.053 -0.501 0.393 CA THC 5
24661THC CB CB C 0 1 N N R 13.778 15.664 33.212 1.099 -0.322 1.495 CB THC 6
24662THC OG1 OG1 O 0 1 N N N 13.533 14.362 33.753 1.136 1.048 1.899 OG1 THC 7
24663THC CG2 CG2 C 0 1 N N N 14.307 15.518 31.787 2.474 -0.735 0.966 CG2 THC 8
24664THC C C C 0 1 N N N 15.148 17.741 33.429 -1.300 -0.094 0.914 C THC 9
24665THC O O O 0 1 N N N 14.393 18.712 33.474 -2.014 -0.912 1.444 O THC 10
24666THC OXT OXT O 0 1 N Y N 16.329 17.771 32.830 -1.713 1.176 0.789 OXT THC 11
24667THC H HN H 0 1 N N N 13.725 17.465 35.737 0.888 1.167 -0.619 H THC 12
24668THC HM1 1HM H 0 1 N N N 13.958 15.355 38.586 0.067 0.346 -4.098 HM1 THC 13
24669THC HM2 2HM H 0 1 N N N 14.184 17.100 38.104 -0.035 1.796 -3.071 HM2 THC 14
24670THC HM3 3HM H 0 1 N N N 12.729 16.323 37.647 1.509 0.927 -3.231 HM3 THC 15
24671THC HA HA H 0 1 N N N 15.713 15.816 34.250 0.025 -1.546 0.085 HA THC 16
24672THC HB HB H 0 1 N N N 12.832 16.254 33.182 0.836 -0.945 2.350 HB THC 17
24673THC HG1 HG1 H 0 1 N N N 12.915 13.896 33.200 1.371 1.564 1.116 HG1 THC 18
24674THC HG21 1HG2 H 0 0 N N N 13.582 14.971 31.139 3.219 -0.607 1.752 HG21 THC 19
24675THC HG22 2HG2 H 0 0 N N N 14.582 16.506 31.349 2.446 -1.780 0.658 HG22 THC 20
24676THC HG23 3HG2 H 0 0 N N N 15.312 15.037 31.771 2.737 -0.111 0.112 HG23 THC 21
24677THC HXT HXT H 0 1 N Y N 16.551 18.589 32.401 -2.582 1.437 1.123 HXT THC 22
24678#
24679loop_
24680_chem_comp_bond.comp_id
24681_chem_comp_bond.atom_id_1
24682_chem_comp_bond.atom_id_2
24683_chem_comp_bond.value_order
24684_chem_comp_bond.pdbx_aromatic_flag
24685_chem_comp_bond.pdbx_stereo_config
24686_chem_comp_bond.pdbx_ordinal
24687THC N CN SING N N 1
24688THC N CA SING N N 2
24689THC N H SING N N 3
24690THC CN ON DOUB N N 4
24691THC CN CM SING N N 5
24692THC CM HM1 SING N N 6
24693THC CM HM2 SING N N 7
24694THC CM HM3 SING N N 8
24695THC CA CB SING N N 9
24696THC CA C SING N N 10
24697THC CA HA SING N N 11
24698THC CB OG1 SING N N 12
24699THC CB CG2 SING N N 13
24700THC CB HB SING N N 14
24701THC OG1 HG1 SING N N 15
24702THC CG2 HG21 SING N N 16
24703THC CG2 HG22 SING N N 17
24704THC CG2 HG23 SING N N 18
24705THC C O DOUB N N 19
24706THC C OXT SING N N 20
24707THC OXT HXT SING N N 21
24708#
24709loop_
24710_pdbx_chem_comp_descriptor.comp_id
24711_pdbx_chem_comp_descriptor.type
24712_pdbx_chem_comp_descriptor.program
24713_pdbx_chem_comp_descriptor.program_version
24714_pdbx_chem_comp_descriptor.descriptor
24715THC SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C)C(O)C"
24716THC SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](NC(C)=O)C(O)=O"
24717THC SMILES CACTVS 3.341 "C[CH](O)[CH](NC(C)=O)C(O)=O"
24718THC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)NC(=O)C)O"
24719THC SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)NC(=O)C)O"
24720THC InChI InChI 1.03 "InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1"
24721THC InChIKey InChI 1.03 PEDXUVCGOLSNLQ-WUJLRWPWSA-N
24722#
24723loop_
24724_pdbx_chem_comp_identifier.comp_id
24725_pdbx_chem_comp_identifier.type
24726_pdbx_chem_comp_identifier.program
24727_pdbx_chem_comp_identifier.program_version
24728_pdbx_chem_comp_identifier.identifier
24729THC "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-L-threonine
24730THC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-acetamido-3-hydroxy-butanoic acid"
24731#
24732loop_
24733_pdbx_chem_comp_audit.comp_id
24734_pdbx_chem_comp_audit.action_type
24735_pdbx_chem_comp_audit.date
24736_pdbx_chem_comp_audit.processing_site
24737THC "Create component" 1999-07-08 EBI
24738THC "Modify descriptor" 2011-06-04 RCSB
24739#
24740
24741
24742data_LYS_LSN3
24743#
24744_chem_comp.id LYS_LSN3
24745_chem_comp.name "L-LYSINE N-TERMINAL PROTONATED FRAGMENT"
24746_chem_comp.type "L-PEPTIDE LINKING"
24747_chem_comp.pdbx_type ATOMP
24748_chem_comp.formula "C6 H15 N2 O"
24749_chem_comp.mon_nstd_parent_comp_id LYS
24750_chem_comp.pdbx_synonyms ?
24751_chem_comp.pdbx_formal_charge 1
24752_chem_comp.pdbx_initial_date 2006-12-20
24753_chem_comp.pdbx_modified_date 2008-04-15
24754_chem_comp.pdbx_ambiguous_flag N
24755_chem_comp.pdbx_release_status REL
24756_chem_comp.pdbx_replaced_by ?
24757_chem_comp.pdbx_replaces ?
24758_chem_comp.formula_weight 131.196
24759_chem_comp.one_letter_code K
24760_chem_comp.three_letter_code LYS
24761_chem_comp.pdbx_model_coordinates_details ?
24762_chem_comp.pdbx_model_coordinates_missing_flag N
24763_chem_comp.pdbx_ideal_coordinates_details Corina
24764_chem_comp.pdbx_ideal_coordinates_missing_flag N
24765_chem_comp.pdbx_model_coordinates_db_code ?
24766_chem_comp.pdbx_processing_site ?
24767#
24768loop_
24769_chem_comp_atom.comp_id
24770_chem_comp_atom.atom_id
24771_chem_comp_atom.alt_atom_id
24772_chem_comp_atom.type_symbol
24773_chem_comp_atom.charge
24774_chem_comp_atom.pdbx_align
24775_chem_comp_atom.pdbx_aromatic_flag
24776_chem_comp_atom.pdbx_leaving_atom_flag
24777_chem_comp_atom.pdbx_stereo_config
24778_chem_comp_atom.model_Cartn_x
24779_chem_comp_atom.model_Cartn_y
24780_chem_comp_atom.model_Cartn_z
24781_chem_comp_atom.pdbx_model_Cartn_x_ideal
24782_chem_comp_atom.pdbx_model_Cartn_y_ideal
24783_chem_comp_atom.pdbx_model_Cartn_z_ideal
24784_chem_comp_atom.pdbx_ordinal
24785LYS_LSN3 N N N 1 1 N N N 37.577 40.385 -3.968 1.891 1.419 -0.299 1
24786LYS_LSN3 CA CA C 0 1 N N S 38.631 39.459 -4.356 1.753 0.074 0.276 2
24787LYS_LSN3 C C C -1 1 N N N 38.094 38.304 -5.212 2.927 -0.774 -0.144 3
24788LYS_LSN3 O O O 0 1 N N N 36.873 38.235 -5.490 4.049 -0.442 0.156 4
24789LYS_LSN3 CB CB C 0 1 N N N 39.374 38.919 -3.139 0.457 -0.566 -0.227 5
24790LYS_LSN3 CG CG C 0 1 N N N 38.523 38.111 -2.181 -0.740 0.225 0.304 6
24791LYS_LSN3 CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.036 -0.414 -0.199 7
24792LYS_LSN3 CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.234 0.377 0.331 8
24793LYS_LSN3 NZ NZ N 1 1 N N N 37.176 36.546 -0.539 -4.478 -0.237 -0.151 9
24794LYS_LSN3 HA HA H 0 1 N N N 39.343 40.030 -4.971 1.726 0.144 1.363 10
24795LYS_LSN3 HB2 1HB H 0 1 N N N 40.181 38.266 -3.502 0.446 -0.555 -1.316 11
24796LYS_LSN3 HB3 2HB H 0 1 N N N 39.731 39.795 -2.577 0.399 -1.595 0.128 12
24797LYS_LSN3 HG2 1HG H 0 1 N N N 38.426 38.662 -1.234 -0.729 0.215 1.393 13
24798LYS_LSN3 HG3 2HG H 0 1 N N N 37.534 37.951 -2.635 -0.682 1.254 -0.051 14
24799LYS_LSN3 HD2 1HD H 0 1 N N N 39.599 36.356 -2.834 -2.048 -0.404 -1.289 15
24800LYS_LSN3 HD3 2HD H 0 1 N N N 39.949 36.870 -1.142 -2.095 -1.443 0.155 16
24801LYS_LSN3 HE2 1HE H 0 1 N N N 37.566 35.297 -2.221 -3.222 0.366 1.421 17
24802LYS_LSN3 HE3 2HE H 0 1 N N N 38.573 34.948 -0.806 -3.175 1.406 -0.023 18
24803LYS_LSN3 HZ1 1HZ H 0 1 N N N 37.599 36.723 0.349 -4.489 -0.228 -1.160 19
24804LYS_LSN3 HZ2 2HZ H 0 1 N N N 36.971 37.415 -0.989 -4.533 -1.190 0.177 20
24805LYS_LSN3 HZ3 3HZ H 0 1 N N N 36.329 36.030 -0.408 -5.268 0.284 0.199 21
24806LYS_LSN3 H1 H1 H 0 1 N N N 37.661 40.597 -2.994 1.916 1.354 -1.305 22
24807LYS_LSN3 H2 H2 H 0 1 N N N 37.660 41.227 -4.501 1.105 1.986 -0.018 23
24808LYS_LSN3 H3 H3 H 0 1 N N N 36.685 39.967 -4.142 2.745 1.840 0.032 24
24809#
24810loop_
24811_chem_comp_bond.comp_id
24812_chem_comp_bond.atom_id_1
24813_chem_comp_bond.atom_id_2
24814_chem_comp_bond.value_order
24815_chem_comp_bond.pdbx_aromatic_flag
24816_chem_comp_bond.pdbx_stereo_config
24817_chem_comp_bond.pdbx_ordinal
24818LYS_LSN3 N CA SING N N 1
24819LYS_LSN3 CA C SING N N 2
24820LYS_LSN3 CA CB SING N N 3
24821LYS_LSN3 CA HA SING N N 4
24822LYS_LSN3 C O DOUB N N 5
24823LYS_LSN3 CB CG SING N N 6
24824LYS_LSN3 CB HB2 SING N N 7
24825LYS_LSN3 CB HB3 SING N N 8
24826LYS_LSN3 CG CD SING N N 9
24827LYS_LSN3 CG HG2 SING N N 10
24828LYS_LSN3 CG HG3 SING N N 11
24829LYS_LSN3 CD CE SING N N 12
24830LYS_LSN3 CD HD2 SING N N 13
24831LYS_LSN3 CD HD3 SING N N 14
24832LYS_LSN3 CE NZ SING N N 15
24833LYS_LSN3 CE HE2 SING N N 16
24834LYS_LSN3 CE HE3 SING N N 17
24835LYS_LSN3 NZ HZ1 SING N N 18
24836LYS_LSN3 NZ HZ2 SING N N 19
24837LYS_LSN3 NZ HZ3 SING N N 20
24838LYS_LSN3 H1 N SING N N 21
24839LYS_LSN3 H2 N SING N N 22
24840LYS_LSN3 H3 N SING N N 23
24841#
24842loop_
24843_pdbx_chem_comp_descriptor.comp_id
24844_pdbx_chem_comp_descriptor.type
24845_pdbx_chem_comp_descriptor.program
24846_pdbx_chem_comp_descriptor.program_version
24847_pdbx_chem_comp_descriptor.descriptor
24848LYS_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CCCC[NH3+]
24849LYS_LSN3 InChI InChI 1.01 InChI=1/C6H13N2O/c7-4-2-1-3-6(8)5-9/h6H,1-4,7-8H2/q-1/p+2/t6-/m0/s1
24850LYS_LSN3 SMILES_CANONICAL CACTVS 3.341 [NH3+]CCCC[C@H]([NH3+])[C-]=O
24851LYS_LSN3 SMILES CACTVS 3.341 [NH3+]CCCC[CH]([NH3+])[C-]=O
24852LYS_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])C[C@@H]([C-]=O)[NH3+]
24853LYS_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])CC([C-]=O)[NH3+]
24854#
24855loop_
24856_pdbx_chem_comp_identifier.comp_id
24857_pdbx_chem_comp_identifier.type
24858_pdbx_chem_comp_identifier.program
24859_pdbx_chem_comp_identifier.program_version
24860_pdbx_chem_comp_identifier.identifier
24861LYS_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2,6-diammonio-1-oxohexan-1-ide
24862LYS_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-6-azaniumyl-1-oxo-hexan-2-yl]azanium
24863#
24864
24865
24866data_PRO_LL
24867#
24868_chem_comp.id PRO_LL
24869_chem_comp.name "L-PROLINE - LINKING EMBEDDED"
24870_chem_comp.type "L-PEPTIDE LINKING"
24871_chem_comp.pdbx_type ATOMP
24872_chem_comp.formula "C5 H7 N O"
24873_chem_comp.mon_nstd_parent_comp_id PRO
24874_chem_comp.pdbx_synonyms ?
24875_chem_comp.pdbx_formal_charge -2
24876_chem_comp.pdbx_initial_date 2006-11-20
24877_chem_comp.pdbx_modified_date 2008-04-15
24878_chem_comp.pdbx_ambiguous_flag N
24879_chem_comp.pdbx_release_status REL
24880_chem_comp.pdbx_replaced_by ?
24881_chem_comp.pdbx_replaces ?
24882_chem_comp.formula_weight 97.115
24883_chem_comp.one_letter_code P
24884_chem_comp.three_letter_code PRO
24885_chem_comp.pdbx_model_coordinates_details ?
24886_chem_comp.pdbx_model_coordinates_missing_flag N
24887_chem_comp.pdbx_ideal_coordinates_details Corina
24888_chem_comp.pdbx_ideal_coordinates_missing_flag N
24889_chem_comp.pdbx_model_coordinates_db_code ?
24890_chem_comp.pdbx_processing_site ?
24891#
24892loop_
24893_chem_comp_atom.comp_id
24894_chem_comp_atom.atom_id
24895_chem_comp_atom.alt_atom_id
24896_chem_comp_atom.type_symbol
24897_chem_comp_atom.charge
24898_chem_comp_atom.pdbx_align
24899_chem_comp_atom.pdbx_aromatic_flag
24900_chem_comp_atom.pdbx_leaving_atom_flag
24901_chem_comp_atom.pdbx_stereo_config
24902_chem_comp_atom.model_Cartn_x
24903_chem_comp_atom.model_Cartn_y
24904_chem_comp_atom.model_Cartn_z
24905_chem_comp_atom.pdbx_model_Cartn_x_ideal
24906_chem_comp_atom.pdbx_model_Cartn_y_ideal
24907_chem_comp_atom.pdbx_model_Cartn_z_ideal
24908_chem_comp_atom.pdbx_ordinal
24909PRO_LL N N N -1 1 N N N 39.165 37.768 82.966 0.208 1.083 0.154 1
24910PRO_LL CA CA C 0 1 N N S 38.579 38.700 82.008 -0.334 -0.178 -0.414 2
24911PRO_LL C C C -1 1 N N N 37.217 39.126 82.515 -1.677 -0.493 0.192 3
24912PRO_LL O O O 0 1 N N N 36.256 38.332 82.370 -2.600 0.272 0.047 4
24913PRO_LL CB CB C 0 1 N N N 38.491 37.874 80.720 0.699 -1.257 -0.024 5
24914PRO_LL CG CG C 0 1 N N N 38.311 36.445 81.200 2.019 -0.487 0.193 6
24915PRO_LL CD CD C 0 1 N N N 38.958 36.358 82.579 1.671 0.991 -0.085 7
24916PRO_LL HA HA H 0 1 N N N 39.152 39.626 81.852 -0.416 -0.103 -1.499 8
24917PRO_LL HB2 1HB H 0 1 N N N 37.642 38.195 80.099 0.396 -1.756 0.896 9
24918PRO_LL HB3 2HB H 0 1 N N N 39.383 37.992 80.087 0.812 -1.982 -0.830 10
24919PRO_LL HG2 1HG H 0 1 N N N 37.242 36.194 81.262 2.364 -0.609 1.219 11
24920PRO_LL HG3 2HG H 0 1 N N N 38.776 35.734 80.502 2.779 -0.835 -0.507 12
24921PRO_LL HD2 1HD H 0 1 N N N 39.911 35.810 82.540 1.905 1.249 -1.118 13
24922PRO_LL HD3 2HD H 0 1 N N N 38.336 35.810 83.302 2.210 1.644 0.602 14
24923#
24924loop_
24925_chem_comp_bond.comp_id
24926_chem_comp_bond.atom_id_1
24927_chem_comp_bond.atom_id_2
24928_chem_comp_bond.value_order
24929_chem_comp_bond.pdbx_aromatic_flag
24930_chem_comp_bond.pdbx_stereo_config
24931_chem_comp_bond.pdbx_ordinal
24932PRO_LL N CA SING N N 1
24933PRO_LL N CD SING N N 2
24934PRO_LL CA C SING N N 3
24935PRO_LL CA CB SING N N 4
24936PRO_LL CA HA SING N N 5
24937PRO_LL C O DOUB N N 6
24938PRO_LL CB CG SING N N 7
24939PRO_LL CB HB2 SING N N 8
24940PRO_LL CB HB3 SING N N 9
24941PRO_LL CG CD SING N N 10
24942PRO_LL CG HG2 SING N N 11
24943PRO_LL CG HG3 SING N N 12
24944PRO_LL CD HD2 SING N N 13
24945PRO_LL CD HD3 SING N N 14
24946#
24947loop_
24948_pdbx_chem_comp_descriptor.comp_id
24949_pdbx_chem_comp_descriptor.type
24950_pdbx_chem_comp_descriptor.program
24951_pdbx_chem_comp_descriptor.program_version
24952_pdbx_chem_comp_descriptor.descriptor
24953PRO_LL SMILES ACDLabs 10.04 O=[C-]C1[N-]CCC1
24954PRO_LL InChI InChI 1.01 InChI=1/C5H7NO/c7-4-5-2-1-3-6-5/h5H,1-3H2/q-2/t5-/m0/s1
24955PRO_LL SMILES_CANONICAL CACTVS 3.341 O=[C-][C@@H]1CCC[N-]1
24956PRO_LL SMILES CACTVS 3.341 O=[C-][CH]1CCC[N-]1
24957PRO_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H]([N-]C1)[C-]=O
24958PRO_LL SMILES "OpenEye OEToolkits" 1.5.0 C1CC([N-]C1)[C-]=O
24959#
24960loop_
24961_pdbx_chem_comp_identifier.comp_id
24962_pdbx_chem_comp_identifier.type
24963_pdbx_chem_comp_identifier.program
24964_pdbx_chem_comp_identifier.program_version
24965_pdbx_chem_comp_identifier.identifier
24966PRO_LL "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-(oxomethanidyl)pyrrolidin-1-ide
24967PRO_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-pyrrolidin-1-id-2-yl]methanone
24968#
24969
24970
24971data_GUP
24972#
24973_chem_comp.id GUP
24974_chem_comp.name ALPHA-L-GULOPYRANOSIDE
24975_chem_comp.type "L-saccharide, alpha linking"
24976_chem_comp.pdbx_type ATOMS
24977_chem_comp.formula "C6 H12 O6"
24978_chem_comp.mon_nstd_parent_comp_id ?
24979_chem_comp.pdbx_synonyms ?
24980_chem_comp.pdbx_formal_charge 0
24981_chem_comp.pdbx_initial_date 1999-07-16
24982_chem_comp.pdbx_modified_date 2019-12-09
24983_chem_comp.pdbx_ambiguous_flag N
24984_chem_comp.pdbx_release_status REL
24985_chem_comp.pdbx_replaced_by ?
24986_chem_comp.pdbx_replaces ?
24987_chem_comp.formula_weight 180.156
24988_chem_comp.one_letter_code ?
24989_chem_comp.three_letter_code GUP
24990_chem_comp.pdbx_model_coordinates_details ?
24991_chem_comp.pdbx_model_coordinates_missing_flag N
24992_chem_comp.pdbx_ideal_coordinates_details ?
24993_chem_comp.pdbx_ideal_coordinates_missing_flag N
24994_chem_comp.pdbx_model_coordinates_db_code 1AO4
24995_chem_comp.pdbx_subcomponent_list ?
24996_chem_comp.pdbx_processing_site RCSB
24997#
24998loop_
24999_chem_comp_atom.comp_id
25000_chem_comp_atom.atom_id
25001_chem_comp_atom.alt_atom_id
25002_chem_comp_atom.type_symbol
25003_chem_comp_atom.charge
25004_chem_comp_atom.pdbx_align
25005_chem_comp_atom.pdbx_aromatic_flag
25006_chem_comp_atom.pdbx_leaving_atom_flag
25007_chem_comp_atom.pdbx_stereo_config
25008_chem_comp_atom.model_Cartn_x
25009_chem_comp_atom.model_Cartn_y
25010_chem_comp_atom.model_Cartn_z
25011_chem_comp_atom.pdbx_model_Cartn_x_ideal
25012_chem_comp_atom.pdbx_model_Cartn_y_ideal
25013_chem_comp_atom.pdbx_model_Cartn_z_ideal
25014_chem_comp_atom.pdbx_component_atom_id
25015_chem_comp_atom.pdbx_component_comp_id
25016_chem_comp_atom.pdbx_ordinal
25017GUP O5 O5 O 0 1 N N N 19.424 -11.677 22.256 0.730 0.889 0.699 O5 GUP 1
25018GUP C1 C1 C 0 1 N N R 18.191 -11.207 22.748 1.135 0.704 -0.655 C1 GUP 2
25019GUP O1 O1 O 0 1 N Y N 17.142 -12.173 22.620 1.811 -0.548 -0.782 O1 GUP 3
25020GUP C2 C2 C 0 1 N N S 18.336 -10.766 24.197 -0.092 0.712 -1.569 C2 GUP 4
25021GUP O2 O2 O 0 1 N N N 16.998 -10.642 24.561 0.321 0.554 -2.927 O2 GUP 5
25022GUP C3 C3 C 0 1 N N S 18.897 -11.920 25.046 -1.016 -0.445 -1.174 C3 GUP 6
25023GUP O3 O3 O 0 1 N N N 17.882 -12.931 24.975 -0.371 -1.690 -1.453 O3 GUP 7
25024GUP C4 C4 C 0 1 N N S 20.219 -12.429 24.434 -1.317 -0.341 0.324 C4 GUP 8
25025GUP O4 O4 O 0 1 N N N 21.174 -11.376 24.501 -2.086 0.836 0.577 O4 GUP 9
25026GUP C5 C5 C 0 1 N N S 19.950 -12.791 22.953 0.002 -0.271 1.095 C5 GUP 10
25027GUP C6 C6 C 0 1 N N N 21.179 -13.193 22.164 -0.287 -0.203 2.596 C6 GUP 11
25028GUP O6 O6 O 0 1 N N N 20.780 -13.458 20.822 0.945 -0.140 3.316 O6 GUP 12
25029GUP H1 H1 H 0 1 N N N 17.956 -10.330 22.168 1.808 1.510 -0.946 H1 GUP 13
25030GUP HO1 HO1 H 0 1 N Y N 16.310 -11.855 22.951 2.579 -0.511 -0.195 HO1 GUP 14
25031GUP H2 H2 H 0 1 N N N 18.901 -9.830 24.167 -0.624 1.657 -1.457 H2 GUP 15
25032GUP HO2 HO2 H 0 1 N Y N 17.088 -10.366 25.465 0.904 1.298 -3.130 HO2 GUP 16
25033GUP H3 H3 H 0 1 N N N 18.974 -11.527 26.075 -1.946 -0.381 -1.739 H3 GUP 17
25034GUP HO3 HO3 H 0 1 N Y N 17.527 -12.838 24.084 -0.191 -1.704 -2.403 HO3 GUP 18
25035GUP H4 H4 H 0 1 N N N 20.607 -13.308 24.973 -1.879 -1.219 0.645 H4 GUP 19
25036GUP HO4 HO4 H 0 1 N Y N 21.460 -11.270 25.413 -2.904 0.751 0.068 HO4 GUP 20
25037GUP H5 H5 H 0 1 N N N 19.213 -13.596 22.878 0.595 -1.161 0.880 H5 GUP 21
25038GUP H61 1H6 H 0 1 N N N 21.627 -14.083 22.589 -0.841 -1.091 2.900 H61 GUP 22
25039GUP H62 2H6 H 0 1 N N N 21.857 -12.339 22.181 -0.879 0.686 2.811 H62 GUP 23
25040GUP HO6 HO6 H 0 1 N Y N 20.390 -12.648 20.481 0.718 -0.098 4.255 HO6 GUP 24
25041#
25042loop_
25043_chem_comp_bond.comp_id
25044_chem_comp_bond.atom_id_1
25045_chem_comp_bond.atom_id_2
25046_chem_comp_bond.value_order
25047_chem_comp_bond.pdbx_aromatic_flag
25048_chem_comp_bond.pdbx_stereo_config
25049_chem_comp_bond.pdbx_ordinal
25050GUP O5 C1 SING N N 1
25051GUP O5 C5 SING N N 2
25052GUP C1 O1 SING N N 3
25053GUP C1 C2 SING N N 4
25054GUP C1 H1 SING N N 5
25055GUP O1 HO1 SING N N 6
25056GUP C2 O2 SING N N 7
25057GUP C2 C3 SING N N 8
25058GUP C2 H2 SING N N 9
25059GUP O2 HO2 SING N N 10
25060GUP C3 O3 SING N N 11
25061GUP C3 C4 SING N N 12
25062GUP C3 H3 SING N N 13
25063GUP O3 HO3 SING N N 14
25064GUP C4 O4 SING N N 15
25065GUP C4 C5 SING N N 16
25066GUP C4 H4 SING N N 17
25067GUP O4 HO4 SING N N 18
25068GUP C5 C6 SING N N 19
25069GUP C5 H5 SING N N 20
25070GUP C6 O6 SING N N 21
25071GUP C6 H61 SING N N 22
25072GUP C6 H62 SING N N 23
25073GUP O6 HO6 SING N N 24
25074#
25075loop_
25076_pdbx_chem_comp_descriptor.comp_id
25077_pdbx_chem_comp_descriptor.type
25078_pdbx_chem_comp_descriptor.program
25079_pdbx_chem_comp_descriptor.program_version
25080_pdbx_chem_comp_descriptor.descriptor
25081GUP SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
25082GUP SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"
25083GUP SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
25084GUP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O"
25085GUP SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
25086GUP InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1"
25087GUP InChIKey InChI 1.03 WQZGKKKJIJFFOK-BYIBVSMXSA-N
25088#
25089loop_
25090_pdbx_chem_comp_identifier.comp_id
25091_pdbx_chem_comp_identifier.type
25092_pdbx_chem_comp_identifier.program
25093_pdbx_chem_comp_identifier.program_version
25094_pdbx_chem_comp_identifier.identifier
25095GUP "SYSTEMATIC NAME" ACDLabs 10.04 alpha-L-gulopyranose
25096GUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
25097GUP "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LGulpa
25098GUP "COMMON NAME" GMML 1.0 a-L-gulopyranose
25099GUP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Gulp
25100GUP "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gul
25101#
25102loop_
25103_pdbx_chem_comp_feature.comp_id
25104_pdbx_chem_comp_feature.source
25105_pdbx_chem_comp_feature.type
25106_pdbx_chem_comp_feature.value
25107GUP PDB "CARBOHYDRATE ISOMER" L
25108GUP PDB "CARBOHYDRATE RING" pyranose
25109GUP PDB "CARBOHYDRATE ANOMER" alpha
25110#
25111loop_
25112_pdbx_chem_comp_audit.comp_id
25113_pdbx_chem_comp_audit.action_type
25114_pdbx_chem_comp_audit.date
25115_pdbx_chem_comp_audit.processing_site
25116GUP "Create component" 1999-07-16 RCSB
25117GUP "Modify descriptor" 2011-06-04 RCSB
25118GUP "Other modification" 2019-08-12 RCSB
25119GUP "Other modification" 2019-12-19 RCSB
25120#
25121
25122
25123data_SC2
25124#
25125_chem_comp.id SC2
25126_chem_comp.name N-ACETYL-L-CYSTEINE
25127_chem_comp.type peptide-like
25128_chem_comp.pdbx_type HETAIN
25129_chem_comp.formula "C5 H9 N O3 S"
25130_chem_comp.mon_nstd_parent_comp_id ?
25131_chem_comp.pdbx_synonyms "(2R)-2-acetamido-3-sulfanyl-propanoic acid"
25132_chem_comp.pdbx_formal_charge 0
25133_chem_comp.pdbx_initial_date 2006-08-11
25134_chem_comp.pdbx_modified_date 2020-06-17
25135_chem_comp.pdbx_ambiguous_flag N
25136_chem_comp.pdbx_release_status REL
25137_chem_comp.pdbx_replaced_by ?
25138_chem_comp.pdbx_replaces 1ZT
25139_chem_comp.formula_weight 163.195
25140_chem_comp.one_letter_code ?
25141_chem_comp.three_letter_code SC2
25142_chem_comp.pdbx_model_coordinates_details ?
25143_chem_comp.pdbx_model_coordinates_missing_flag N
25144_chem_comp.pdbx_ideal_coordinates_details Corina
25145_chem_comp.pdbx_ideal_coordinates_missing_flag N
25146_chem_comp.pdbx_model_coordinates_db_code 2J1G
25147_chem_comp.pdbx_subcomponent_list "ACE CYS"
25148_chem_comp.pdbx_processing_site RCSB
25149#
25150loop_
25151_chem_comp_atom.comp_id
25152_chem_comp_atom.atom_id
25153_chem_comp_atom.alt_atom_id
25154_chem_comp_atom.type_symbol
25155_chem_comp_atom.charge
25156_chem_comp_atom.pdbx_align
25157_chem_comp_atom.pdbx_aromatic_flag
25158_chem_comp_atom.pdbx_leaving_atom_flag
25159_chem_comp_atom.pdbx_stereo_config
25160_chem_comp_atom.model_Cartn_x
25161_chem_comp_atom.model_Cartn_y
25162_chem_comp_atom.model_Cartn_z
25163_chem_comp_atom.pdbx_model_Cartn_x_ideal
25164_chem_comp_atom.pdbx_model_Cartn_y_ideal
25165_chem_comp_atom.pdbx_model_Cartn_z_ideal
25166_chem_comp_atom.pdbx_component_atom_id
25167_chem_comp_atom.pdbx_component_comp_id
25168_chem_comp_atom.pdbx_ordinal
25169SC2 C C C 0 1 N N N 48.021 67.877 22.153 0.105 -1.772 -0.087 C CYS 1
25170SC2 CB CB C 0 1 N N N 47.732 69.937 20.806 -1.782 -0.176 -0.284 CB CYS 2
25171SC2 CT CT C 0 1 N N N 51.077 68.841 20.821 1.684 0.971 0.144 CT ACE 3
25172SC2 CA CA C 0 1 N N R 48.742 69.024 21.502 -0.350 -0.369 0.219 CA CYS 4
25173SC2 N N N 0 1 N N N 49.787 68.608 20.581 0.535 0.589 -0.449 N CYS 5
25174SC2 OXT OXT O 0 1 N Y N 46.886 68.109 22.642 -0.561 -2.820 0.423 O CYS 6
25175SC2 O O O 0 1 N N N 48.579 66.751 22.196 1.067 -1.954 -0.794 OXT CYS 7
25176SC2 OT OT O 0 1 N N N 51.814 68.247 21.442 1.985 0.522 1.229 OT ACE 8
25177SC2 CM CM C 0 1 N N N 51.530 70.277 20.937 2.594 1.956 -0.543 CM ACE 9
25178SC2 SG SG S 0 1 N N N 47.137 69.216 19.246 -2.331 1.513 0.085 SG CYS 10
25179SC2 H2 H2 H 0 1 N Y N 49.530 68.132 19.740 0.294 0.948 -1.317 H CYS 11
25180SC2 HA HA H 0 1 N N N 49.256 69.576 22.302 -0.318 -0.203 1.296 HA CYS 12
25181SC2 HBC1 HBC1 H 0 0 N N N 46.873 70.088 21.476 -1.814 -0.342 -1.361 HBC1 CYS 13
25182SC2 HBC2 HBC2 H 0 0 N N N 48.218 70.900 20.588 -2.441 -0.888 0.213 HBC2 CYS 14
25183SC2 HXT HXT H 0 1 N Y N 46.541 67.315 23.033 -0.234 -3.701 0.195 HB CYS 15
25184SC2 HMC1 HMC1 H 0 0 N N N 52.424 70.330 21.576 2.161 2.244 -1.501 HMC1 ACE 16
25185SC2 HMC2 HMC2 H 0 0 N N N 51.771 70.667 19.937 2.712 2.839 0.083 HMC2 ACE 17
25186SC2 HMC3 HMC3 H 0 0 N N N 50.725 70.880 21.382 3.568 1.495 -0.710 HMC3 ACE 18
25187SC2 HSG HSG H 0 1 N N N 46.310 70.127 18.825 -3.583 1.538 -0.405 HSG CYS 19
25188#
25189loop_
25190_chem_comp_bond.comp_id
25191_chem_comp_bond.atom_id_1
25192_chem_comp_bond.atom_id_2
25193_chem_comp_bond.value_order
25194_chem_comp_bond.pdbx_aromatic_flag
25195_chem_comp_bond.pdbx_stereo_config
25196_chem_comp_bond.pdbx_ordinal
25197SC2 C OXT SING N N 1
25198SC2 C O DOUB N N 2
25199SC2 C CA SING N N 3
25200SC2 CB CA SING N N 4
25201SC2 CB SG SING N N 5
25202SC2 CB HBC1 SING N N 6
25203SC2 CB HBC2 SING N N 7
25204SC2 CT N SING N N 8
25205SC2 CT OT DOUB N N 9
25206SC2 CT CM SING N N 10
25207SC2 CA N SING N N 11
25208SC2 CA HA SING N N 12
25209SC2 N H2 SING N N 13
25210SC2 OXT HXT SING N N 14
25211SC2 CM HMC1 SING N N 15
25212SC2 CM HMC2 SING N N 16
25213SC2 CM HMC3 SING N N 17
25214SC2 SG HSG SING N N 18
25215#
25216loop_
25217_pdbx_chem_comp_descriptor.comp_id
25218_pdbx_chem_comp_descriptor.type
25219_pdbx_chem_comp_descriptor.program
25220_pdbx_chem_comp_descriptor.program_version
25221_pdbx_chem_comp_descriptor.descriptor
25222SC2 SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CS)C"
25223SC2 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](CS)C(O)=O"
25224SC2 SMILES CACTVS 3.370 "CC(=O)N[CH](CS)C(O)=O"
25225SC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](CS)C(=O)O"
25226SC2 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(CS)C(=O)O"
25227SC2 InChI InChI 1.03 "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1"
25228SC2 InChIKey InChI 1.03 PWKSKIMOESPYIA-BYPYZUCNSA-N
25229#
25230loop_
25231_pdbx_chem_comp_identifier.comp_id
25232_pdbx_chem_comp_identifier.type
25233_pdbx_chem_comp_identifier.program
25234_pdbx_chem_comp_identifier.program_version
25235_pdbx_chem_comp_identifier.identifier
25236SC2 "SYSTEMATIC NAME" ACDLabs 12.01 N-acetyl-L-cysteine
25237SC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-acetamido-3-sulfanyl-propanoic acid"
25238#
25239loop_
25240_pdbx_chem_comp_audit.comp_id
25241_pdbx_chem_comp_audit.action_type
25242_pdbx_chem_comp_audit.date
25243_pdbx_chem_comp_audit.processing_site
25244SC2 "Create component" 2006-08-11 RCSB
25245SC2 "Modify descriptor" 2011-06-04 RCSB
25246SC2 "Modify synonyms" 2020-06-05 PDBE
25247#
25248
25249
25250data_TRP_LFZW
25251#
25252_chem_comp.id TRP_LFZW
25253_chem_comp.name "L-TRYPTOPHAN FREE ZWITTERION"
25254_chem_comp.type "L-PEPTIDE LINKING"
25255_chem_comp.pdbx_type ATOMP
25256_chem_comp.formula "C11 H12 N2 O2"
25257_chem_comp.mon_nstd_parent_comp_id TRP
25258_chem_comp.pdbx_synonyms ?
25259_chem_comp.pdbx_formal_charge 0
25260_chem_comp.pdbx_initial_date 2006-12-20
25261_chem_comp.pdbx_modified_date 2008-04-15
25262_chem_comp.pdbx_ambiguous_flag N
25263_chem_comp.pdbx_release_status REL
25264_chem_comp.pdbx_replaced_by ?
25265_chem_comp.pdbx_replaces ?
25266_chem_comp.formula_weight 204.225
25267_chem_comp.one_letter_code W
25268_chem_comp.three_letter_code TRP
25269_chem_comp.pdbx_model_coordinates_details ?
25270_chem_comp.pdbx_model_coordinates_missing_flag N
25271_chem_comp.pdbx_ideal_coordinates_details Corina
25272_chem_comp.pdbx_ideal_coordinates_missing_flag N
25273_chem_comp.pdbx_model_coordinates_db_code ?
25274_chem_comp.pdbx_processing_site ?
25275#
25276loop_
25277_chem_comp_atom.comp_id
25278_chem_comp_atom.atom_id
25279_chem_comp_atom.alt_atom_id
25280_chem_comp_atom.type_symbol
25281_chem_comp_atom.charge
25282_chem_comp_atom.pdbx_align
25283_chem_comp_atom.pdbx_aromatic_flag
25284_chem_comp_atom.pdbx_leaving_atom_flag
25285_chem_comp_atom.pdbx_stereo_config
25286_chem_comp_atom.model_Cartn_x
25287_chem_comp_atom.model_Cartn_y
25288_chem_comp_atom.model_Cartn_z
25289_chem_comp_atom.pdbx_model_Cartn_x_ideal
25290_chem_comp_atom.pdbx_model_Cartn_y_ideal
25291_chem_comp_atom.pdbx_model_Cartn_z_ideal
25292_chem_comp_atom.pdbx_ordinal
25293TRP_LFZW N N N 1 1 N N N 74.708 60.512 32.843 1.414 1.214 0.866 1
25294TRP_LFZW CA CA C 0 1 N N S 74.400 61.735 32.114 1.997 -0.065 0.438 2
25295TRP_LFZW C C C 0 1 N N N 73.588 61.411 30.840 3.439 0.144 0.052 3
25296TRP_LFZW O O O 0 1 N N N 72.939 62.292 30.277 3.935 1.255 0.127 4
25297TRP_LFZW CB CB C 0 1 N N N 75.684 62.473 31.706 1.220 -0.602 -0.766 5
25298TRP_LFZW CG CG C 0 1 Y N N 76.675 62.727 32.832 -0.191 -0.927 -0.349 6
25299TRP_LFZW CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 -0.654 -2.127 0.035 7
25300TRP_LFZW CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -1.316 0.008 -0.279 8
25301TRP_LFZW NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 -1.985 -2.038 0.339 9
25302TRP_LFZW CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 -2.421 -0.745 0.157 10
25303TRP_LFZW CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.463 1.372 -0.544 11
25304TRP_LFZW CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 -3.652 -0.117 0.320 12
25305TRP_LFZW CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.681 1.967 -0.378 13
25306TRP_LFZW CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -3.775 1.229 0.054 14
25307TRP_LFZW OXT OXT O -1 1 N Y N 73.495 60.470 30.438 4.109 -0.798 -0.334 15
25308TRP_LFZW HA HA H 0 1 N N N 73.809 62.379 32.782 1.940 -0.783 1.256 16
25309TRP_LFZW HB2 1HB H 0 1 N N N 76.193 61.859 30.948 1.202 0.152 -1.553 17
25310TRP_LFZW HB3 2HB H 0 1 N N N 75.368 63.463 31.346 1.705 -1.504 -1.139 18
25311TRP_LFZW HD1 HD1 H 0 1 N N N 78.056 61.069 32.634 -0.064 -3.030 0.094 19
25312TRP_LFZW HE1 HE1 H 0 1 N N N 79.224 62.116 34.675 -2.539 -2.775 0.640 20
25313TRP_LFZW HE3 HE3 H 0 1 N N N 74.951 65.068 33.323 -0.617 1.953 -0.879 21
25314TRP_LFZW HZ2 HZ2 H 0 1 N N N 78.858 64.340 36.363 -4.509 -0.683 0.654 22
25315TRP_LFZW HZ3 HZ3 H 0 1 N N N 75.419 66.625 35.197 -2.794 3.022 -0.582 23
25316TRP_LFZW HH2 HH2 H 0 1 N N N 77.351 66.257 36.692 -4.731 1.714 0.181 24
25317TRP_LFZW H1 H1 H 0 1 N N N 74.779 59.749 32.200 1.467 1.878 0.108 25
25318TRP_LFZW H2 H2 H 0 1 N N N 75.577 60.622 33.326 0.449 1.074 1.123 26
25319TRP_LFZW H3 H3 H 0 1 N N N 73.980 60.325 33.503 1.926 1.568 1.659 27
25320#
25321loop_
25322_chem_comp_bond.comp_id
25323_chem_comp_bond.atom_id_1
25324_chem_comp_bond.atom_id_2
25325_chem_comp_bond.value_order
25326_chem_comp_bond.pdbx_aromatic_flag
25327_chem_comp_bond.pdbx_stereo_config
25328_chem_comp_bond.pdbx_ordinal
25329TRP_LFZW N CA SING N N 1
25330TRP_LFZW CA C SING N N 2
25331TRP_LFZW CA CB SING N N 3
25332TRP_LFZW CA HA SING N N 4
25333TRP_LFZW C O DOUB N N 5
25334TRP_LFZW C OXT SING N N 6
25335TRP_LFZW CB CG SING N N 7
25336TRP_LFZW CB HB2 SING N N 8
25337TRP_LFZW CB HB3 SING N N 9
25338TRP_LFZW CG CD1 DOUB Y N 10
25339TRP_LFZW CG CD2 SING Y N 11
25340TRP_LFZW CD1 NE1 SING Y N 12
25341TRP_LFZW CD1 HD1 SING N N 13
25342TRP_LFZW CD2 CE2 DOUB Y N 14
25343TRP_LFZW CD2 CE3 SING Y N 15
25344TRP_LFZW NE1 CE2 SING Y N 16
25345TRP_LFZW NE1 HE1 SING N N 17
25346TRP_LFZW CE2 CZ2 SING Y N 18
25347TRP_LFZW CE3 CZ3 DOUB Y N 19
25348TRP_LFZW CE3 HE3 SING N N 20
25349TRP_LFZW CZ2 CH2 DOUB Y N 21
25350TRP_LFZW CZ2 HZ2 SING N N 22
25351TRP_LFZW CZ3 CH2 SING Y N 23
25352TRP_LFZW CZ3 HZ3 SING N N 24
25353TRP_LFZW CH2 HH2 SING N N 25
25354TRP_LFZW H1 N SING N N 26
25355TRP_LFZW H2 N SING N N 27
25356TRP_LFZW H3 N SING N N 28
25357#
25358loop_
25359_pdbx_chem_comp_descriptor.comp_id
25360_pdbx_chem_comp_descriptor.type
25361_pdbx_chem_comp_descriptor.program
25362_pdbx_chem_comp_descriptor.program_version
25363_pdbx_chem_comp_descriptor.descriptor
25364TRP_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])Cc2c1ccccc1nc2
25365TRP_LFZW InChI InChI 1.01 InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
25366TRP_LFZW SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
25367TRP_LFZW SMILES CACTVS 3.341 [NH3+][CH](Cc1c[nH]c2ccccc12)C([O-])=O
25368TRP_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)[O-])[NH3+]
25369TRP_LFZW SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[NH3+]
25370#
25371loop_
25372_pdbx_chem_comp_identifier.comp_id
25373_pdbx_chem_comp_identifier.type
25374_pdbx_chem_comp_identifier.program
25375_pdbx_chem_comp_identifier.program_version
25376_pdbx_chem_comp_identifier.identifier
25377TRP_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
25378TRP_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate
25379#
25380
25381
25382data_BDF
25383#
25384_chem_comp.id BDF
25385_chem_comp.name BETA-D-FRUCTOPYRANOSE
25386_chem_comp.type "D-saccharide, beta linking"
25387_chem_comp.pdbx_type ATOMS
25388_chem_comp.formula "C6 H12 O6"
25389_chem_comp.mon_nstd_parent_comp_id ?
25390_chem_comp.pdbx_synonyms ?
25391_chem_comp.pdbx_formal_charge 0
25392_chem_comp.pdbx_initial_date 2002-11-01
25393_chem_comp.pdbx_modified_date 2019-12-09
25394_chem_comp.pdbx_ambiguous_flag N
25395_chem_comp.pdbx_release_status REL
25396_chem_comp.pdbx_replaced_by ?
25397_chem_comp.pdbx_replaces ?
25398_chem_comp.formula_weight 180.156
25399_chem_comp.one_letter_code ?
25400_chem_comp.three_letter_code BDF
25401_chem_comp.pdbx_model_coordinates_details ?
25402_chem_comp.pdbx_model_coordinates_missing_flag N
25403_chem_comp.pdbx_ideal_coordinates_details ?
25404_chem_comp.pdbx_ideal_coordinates_missing_flag N
25405_chem_comp.pdbx_model_coordinates_db_code 1N3Q
25406_chem_comp.pdbx_subcomponent_list ?
25407_chem_comp.pdbx_processing_site RCSB
25408#
25409loop_
25410_chem_comp_atom.comp_id
25411_chem_comp_atom.atom_id
25412_chem_comp_atom.alt_atom_id
25413_chem_comp_atom.type_symbol
25414_chem_comp_atom.charge
25415_chem_comp_atom.pdbx_align
25416_chem_comp_atom.pdbx_aromatic_flag
25417_chem_comp_atom.pdbx_leaving_atom_flag
25418_chem_comp_atom.pdbx_stereo_config
25419_chem_comp_atom.model_Cartn_x
25420_chem_comp_atom.model_Cartn_y
25421_chem_comp_atom.model_Cartn_z
25422_chem_comp_atom.pdbx_model_Cartn_x_ideal
25423_chem_comp_atom.pdbx_model_Cartn_y_ideal
25424_chem_comp_atom.pdbx_model_Cartn_z_ideal
25425_chem_comp_atom.pdbx_component_atom_id
25426_chem_comp_atom.pdbx_component_comp_id
25427_chem_comp_atom.pdbx_ordinal
25428BDF C1 C1 C 0 1 N N N -2.883 -16.858 -16.449 0.442 0.733 2.191 C1 BDF 1
25429BDF C2 C2 C 0 1 N N R -1.962 -16.425 -17.579 0.031 -0.052 0.944 C2 BDF 2
25430BDF C3 C3 C 0 1 N N S -1.942 -14.877 -17.738 0.910 0.369 -0.234 C3 BDF 3
25431BDF C4 C4 C 0 1 N N R -1.212 -14.499 -19.032 0.515 -0.448 -1.469 C4 BDF 4
25432BDF C5 C5 C 0 1 N N R -1.765 -15.228 -20.254 -0.993 -0.295 -1.694 C5 BDF 5
25433BDF C6 C6 C 0 1 N N N -1.760 -16.721 -19.976 -1.730 -0.665 -0.405 C6 BDF 6
25434BDF O1 O1 O 0 1 N N N -4.221 -16.413 -16.631 -0.376 0.338 3.294 O1 BDF 7
25435BDF O2 O2 O 0 1 N Y N -0.634 -16.918 -17.382 0.199 -1.450 1.187 O2 BDF 8
25436BDF O3 O3 O 0 1 N N N -1.250 -14.269 -16.633 2.282 0.124 0.080 O3 BDF 9
25437BDF O4 O4 O 0 1 N N N -1.279 -13.085 -19.244 1.221 0.033 -2.614 O4 BDF 10
25438BDF O5 O5 O 0 1 N N N -3.115 -14.805 -20.534 -1.292 1.057 -2.044 O5 BDF 11
25439BDF O6 O6 O 0 1 N N N -2.518 -17.003 -18.769 -1.337 0.215 0.645 O6 BDF 12
25440BDF H11 1H1 H 0 1 N N N -2.845 -17.962 -16.303 0.314 1.800 2.007 H11 BDF 13
25441BDF H12 2H1 H 0 1 N N N -2.483 -16.531 -15.460 1.487 0.527 2.422 H12 BDF 14
25442BDF H3 H3 H 0 1 N N N -2.995 -14.513 -17.767 0.766 1.430 -0.438 H3 BDF 15
25443BDF H4 H4 H 0 1 N N N -0.150 -14.815 -18.906 0.755 -1.499 -1.306 H4 BDF 16
25444BDF H5 H5 H 0 1 N N N -1.126 -14.990 -21.136 -1.311 -0.959 -2.499 H5 BDF 17
25445BDF H61 1H6 H 0 1 N N N -2.128 -17.310 -20.848 -1.484 -1.690 -0.128 H61 BDF 18
25446BDF H62 2H6 H 0 1 N N N -0.725 -17.133 -19.926 -2.805 -0.582 -0.565 H62 BDF 19
25447BDF HO1 HO1 H 0 1 N Y N -4.796 -16.683 -15.925 -0.085 0.855 4.057 HO1 BDF 20
25448BDF HO2 HO2 H 0 1 N Y N -0.058 -16.647 -18.087 -0.368 -1.674 1.936 HO2 BDF 21
25449BDF HO3 HO3 H 0 1 N Y N -1.237 -13.324 -16.730 2.799 0.396 -0.690 HO3 BDF 22
25450BDF HO4 HO4 H 0 1 N Y N -0.826 -12.850 -20.045 0.932 -0.500 -3.366 HO4 BDF 23
25451BDF HO5 HO5 H 0 1 N Y N -3.459 -15.258 -21.294 -2.249 1.108 -2.170 HO5 BDF 24
25452#
25453loop_
25454_chem_comp_bond.comp_id
25455_chem_comp_bond.atom_id_1
25456_chem_comp_bond.atom_id_2
25457_chem_comp_bond.value_order
25458_chem_comp_bond.pdbx_aromatic_flag
25459_chem_comp_bond.pdbx_stereo_config
25460_chem_comp_bond.pdbx_ordinal
25461BDF C1 C2 SING N N 1
25462BDF C1 O1 SING N N 2
25463BDF C1 H11 SING N N 3
25464BDF C1 H12 SING N N 4
25465BDF C2 C3 SING N N 5
25466BDF C2 O2 SING N N 6
25467BDF C2 O6 SING N N 7
25468BDF C3 C4 SING N N 8
25469BDF C3 O3 SING N N 9
25470BDF C3 H3 SING N N 10
25471BDF C4 C5 SING N N 11
25472BDF C4 O4 SING N N 12
25473BDF C4 H4 SING N N 13
25474BDF C5 C6 SING N N 14
25475BDF C5 O5 SING N N 15
25476BDF C5 H5 SING N N 16
25477BDF C6 O6 SING N N 17
25478BDF C6 H61 SING N N 18
25479BDF C6 H62 SING N N 19
25480BDF O1 HO1 SING N N 20
25481BDF O2 HO2 SING N N 21
25482BDF O3 HO3 SING N N 22
25483BDF O4 HO4 SING N N 23
25484BDF O5 HO5 SING N N 24
25485#
25486loop_
25487_pdbx_chem_comp_descriptor.comp_id
25488_pdbx_chem_comp_descriptor.type
25489_pdbx_chem_comp_descriptor.program
25490_pdbx_chem_comp_descriptor.program_version
25491_pdbx_chem_comp_descriptor.descriptor
25492BDF SMILES ACDLabs 10.04 "OC1C(O)(OCC(O)C1O)CO"
25493BDF SMILES_CANONICAL CACTVS 3.341 "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O"
25494BDF SMILES CACTVS 3.341 "OC[C]1(O)OC[CH](O)[CH](O)[CH]1O"
25495BDF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O"
25496BDF SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)(CO)O)O)O)O"
25497BDF InChI InChI 1.03 "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1"
25498BDF InChIKey InChI 1.03 LKDRXBCSQODPBY-ARQDHWQXSA-N
25499#
25500loop_
25501_pdbx_chem_comp_identifier.comp_id
25502_pdbx_chem_comp_identifier.type
25503_pdbx_chem_comp_identifier.program
25504_pdbx_chem_comp_identifier.program_version
25505_pdbx_chem_comp_identifier.identifier
25506BDF "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-fructopyranose
25507BDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol"
25508BDF "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFrupb
25509BDF "COMMON NAME" GMML 1.0 b-D-fructopyranose
25510BDF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Frup
25511BDF "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fru
25512#
25513loop_
25514_pdbx_chem_comp_feature.comp_id
25515_pdbx_chem_comp_feature.source
25516_pdbx_chem_comp_feature.type
25517_pdbx_chem_comp_feature.value
25518BDF PDB "CARBOHYDRATE ISOMER" D
25519BDF PDB "CARBOHYDRATE RING" pyranose
25520BDF PDB "CARBOHYDRATE ANOMER" beta
25521#
25522loop_
25523_pdbx_chem_comp_audit.comp_id
25524_pdbx_chem_comp_audit.action_type
25525_pdbx_chem_comp_audit.date
25526_pdbx_chem_comp_audit.processing_site
25527BDF "Create component" 2002-11-01 RCSB
25528BDF "Modify descriptor" 2011-06-04 RCSB
25529BDF "Other modification" 2019-08-12 RCSB
25530BDF "Other modification" 2019-12-19 RCSB
25531#
25532
25533
25534data_BGC
25535#
25536_chem_comp.id BGC
25537_chem_comp.name BETA-D-GLUCOSE
25538_chem_comp.type "D-saccharide, beta linking"
25539_chem_comp.pdbx_type ATOMS
25540_chem_comp.formula "C6 H12 O6"
25541_chem_comp.mon_nstd_parent_comp_id ?
25542_chem_comp.pdbx_synonyms ?
25543_chem_comp.pdbx_formal_charge 0
25544_chem_comp.pdbx_initial_date 2002-01-22
25545_chem_comp.pdbx_modified_date 2019-12-09
25546_chem_comp.pdbx_ambiguous_flag N
25547_chem_comp.pdbx_release_status REL
25548_chem_comp.pdbx_replaced_by ?
25549_chem_comp.pdbx_replaces ?
25550_chem_comp.formula_weight 180.156
25551_chem_comp.one_letter_code ?
25552_chem_comp.three_letter_code BGC
25553_chem_comp.pdbx_model_coordinates_details ?
25554_chem_comp.pdbx_model_coordinates_missing_flag N
25555_chem_comp.pdbx_ideal_coordinates_details Corina
25556_chem_comp.pdbx_ideal_coordinates_missing_flag N
25557_chem_comp.pdbx_model_coordinates_db_code 1GU3
25558_chem_comp.pdbx_subcomponent_list ?
25559_chem_comp.pdbx_processing_site EBI
25560#
25561loop_
25562_chem_comp_atom.comp_id
25563_chem_comp_atom.atom_id
25564_chem_comp_atom.alt_atom_id
25565_chem_comp_atom.type_symbol
25566_chem_comp_atom.charge
25567_chem_comp_atom.pdbx_align
25568_chem_comp_atom.pdbx_aromatic_flag
25569_chem_comp_atom.pdbx_leaving_atom_flag
25570_chem_comp_atom.pdbx_stereo_config
25571_chem_comp_atom.model_Cartn_x
25572_chem_comp_atom.model_Cartn_y
25573_chem_comp_atom.model_Cartn_z
25574_chem_comp_atom.pdbx_model_Cartn_x_ideal
25575_chem_comp_atom.pdbx_model_Cartn_y_ideal
25576_chem_comp_atom.pdbx_model_Cartn_z_ideal
25577_chem_comp_atom.pdbx_component_atom_id
25578_chem_comp_atom.pdbx_component_comp_id
25579_chem_comp_atom.pdbx_ordinal
25580BGC C2 C2 C 0 1 N N R -10.996 33.341 27.027 -1.599 0.273 -0.228 C2 BGC 1
25581BGC C3 C3 C 0 1 N N S -12.038 32.592 26.187 -1.032 -1.069 0.244 C3 BGC 2
25582BGC C4 C4 C 0 1 N N S -11.494 31.246 25.653 0.406 -1.210 -0.265 C4 BGC 3
25583BGC C5 C5 C 0 1 N N R -10.708 30.453 26.718 1.234 -0.022 0.232 C5 BGC 4
25584BGC C6 C6 C 0 1 N N N -9.957 29.291 26.064 2.657 -0.124 -0.322 C6 BGC 5
25585BGC C1 C1 C 0 1 N N R -10.467 32.372 28.084 -0.694 1.404 0.269 C1 BGC 6
25586BGC O1 O1 O 0 1 N Y N -9.562 33.031 28.945 -1.186 2.655 -0.214 O1 BGC 7
25587BGC O2 O2 O 0 1 N N N -11.604 34.434 27.662 -2.915 0.448 0.302 O2 BGC 8
25588BGC O3 O3 O 0 1 N N N -12.595 33.387 25.141 -1.829 -2.135 -0.276 O3 BGC 9
25589BGC O4 O4 O 0 1 N N N -12.566 30.471 25.149 0.971 -2.426 0.229 O4 BGC 10
25590BGC O5 O5 O 0 1 N N N -9.808 31.290 27.452 0.635 1.195 -0.215 O5 BGC 11
25591BGC O6 O6 O 0 1 N N N -9.968 28.157 26.895 3.460 0.918 0.235 O6 BGC 12
25592BGC H2 H2 H 0 1 N N N -10.168 33.665 26.379 -1.639 0.290 -1.317 H2 BGC 13
25593BGC H3 H3 H 0 1 N N N -12.857 32.335 26.875 -1.038 -1.105 1.333 H3 BGC 14
25594BGC H4 H4 H 0 1 N N N -10.799 31.475 24.832 0.407 -1.223 -1.355 H4 BGC 15
25595BGC H5 H5 H 0 1 N N N -11.442 30.023 27.416 1.266 -0.033 1.322 H5 BGC 16
25596BGC H6C1 H6C1 H 0 0 N N N -10.441 29.042 25.108 3.082 -1.092 -0.056 H6C1 BGC 17
25597BGC H6C2 H6C2 H 0 0 N N N -8.915 29.593 25.880 2.632 -0.024 -1.407 H6C2 BGC 18
25598BGC H1 H1 H 0 1 N N N -11.323 31.996 28.663 -0.687 1.412 1.359 H1 BGC 19
25599BGC HA HA H 0 1 N Y N -9.241 32.419 29.596 -0.660 3.418 0.062 HA BGC 20
25600BGC HB HB H 0 1 N Y N -10.958 34.898 28.182 -3.336 1.279 0.043 HB BGC 21
25601BGC HC HC H 0 1 N Y N -13.231 32.874 24.657 -2.755 -2.104 0.001 HC BGC 22
25602BGC HD HD H 0 1 N Y N -12.233 29.644 24.821 0.493 -3.221 -0.044 HD BGC 23
25603BGC H6 H6 H 0 1 N Y N -9.498 27.449 26.471 4.377 0.915 -0.072 H6 BGC 24
25604#
25605loop_
25606_chem_comp_bond.comp_id
25607_chem_comp_bond.atom_id_1
25608_chem_comp_bond.atom_id_2
25609_chem_comp_bond.value_order
25610_chem_comp_bond.pdbx_aromatic_flag
25611_chem_comp_bond.pdbx_stereo_config
25612_chem_comp_bond.pdbx_ordinal
25613BGC C2 C3 SING N N 1
25614BGC C2 C1 SING N N 2
25615BGC C2 O2 SING N N 3
25616BGC C2 H2 SING N N 4
25617BGC C3 C4 SING N N 5
25618BGC C3 O3 SING N N 6
25619BGC C3 H3 SING N N 7
25620BGC C4 C5 SING N N 8
25621BGC C4 O4 SING N N 9
25622BGC C4 H4 SING N N 10
25623BGC C5 C6 SING N N 11
25624BGC C5 O5 SING N N 12
25625BGC C5 H5 SING N N 13
25626BGC C6 O6 SING N N 14
25627BGC C6 H6C1 SING N N 15
25628BGC C6 H6C2 SING N N 16
25629BGC C1 O1 SING N N 17
25630BGC C1 O5 SING N N 18
25631BGC C1 H1 SING N N 19
25632BGC O1 HA SING N N 20
25633BGC O2 HB SING N N 21
25634BGC O3 HC SING N N 22
25635BGC O4 HD SING N N 23
25636BGC O6 H6 SING N N 24
25637#
25638loop_
25639_pdbx_chem_comp_descriptor.comp_id
25640_pdbx_chem_comp_descriptor.type
25641_pdbx_chem_comp_descriptor.program
25642_pdbx_chem_comp_descriptor.program_version
25643_pdbx_chem_comp_descriptor.descriptor
25644BGC SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO"
25645BGC InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1"
25646BGC InChIKey InChI 1.03 WQZGKKKJIJFFOK-VFUOTHLCSA-N
25647BGC SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"
25648BGC SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
25649BGC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O"
25650BGC SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)O"
25651#
25652loop_
25653_pdbx_chem_comp_identifier.comp_id
25654_pdbx_chem_comp_identifier.type
25655_pdbx_chem_comp_identifier.program
25656_pdbx_chem_comp_identifier.program_version
25657_pdbx_chem_comp_identifier.identifier
25658BGC "SYSTEMATIC NAME" ACDLabs 12.01 beta-D-glucopyranose
25659BGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
25660BGC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpb
25661BGC "COMMON NAME" GMML 1.0 b-D-glucopyranose
25662BGC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp
25663BGC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Glc
25664#
25665loop_
25666_pdbx_chem_comp_feature.comp_id
25667_pdbx_chem_comp_feature.source
25668_pdbx_chem_comp_feature.type
25669_pdbx_chem_comp_feature.value
25670BGC PDB "CARBOHYDRATE ISOMER" D
25671BGC PDB "CARBOHYDRATE RING" pyranose
25672BGC PDB "CARBOHYDRATE ANOMER" beta
25673#
25674loop_
25675_pdbx_chem_comp_audit.comp_id
25676_pdbx_chem_comp_audit.action_type
25677_pdbx_chem_comp_audit.date
25678_pdbx_chem_comp_audit.processing_site
25679BGC "Create component" 2002-01-22 EBI
25680BGC "Modify leaving atom flag" 2011-05-23 EBI
25681BGC "Modify descriptor" 2011-06-04 RCSB
25682BGC "Modify leaving atom flag" 2012-06-22 RCSB
25683BGC "Other modification" 2019-08-12 RCSB
25684BGC "Other modification" 2019-12-19 RCSB
25685#
25686
25687
25688data_GTR
25689#
25690_chem_comp.id GTR
25691_chem_comp.name "Beta-D-Galactopyranuronic acid"
25692_chem_comp.type "D-saccharide, beta linking"
25693_chem_comp.pdbx_type ATOMS
25694_chem_comp.formula "C6 H10 O7"
25695_chem_comp.mon_nstd_parent_comp_id ?
25696_chem_comp.pdbx_synonyms "Galacturonic acid"
25697_chem_comp.pdbx_formal_charge 0
25698_chem_comp.pdbx_initial_date 2001-11-15
25699_chem_comp.pdbx_modified_date 2019-12-09
25700_chem_comp.pdbx_ambiguous_flag N
25701_chem_comp.pdbx_release_status REL
25702_chem_comp.pdbx_replaced_by ?
25703_chem_comp.pdbx_replaces ?
25704_chem_comp.formula_weight 194.139
25705_chem_comp.one_letter_code ?
25706_chem_comp.three_letter_code GTR
25707_chem_comp.pdbx_model_coordinates_details ?
25708_chem_comp.pdbx_model_coordinates_missing_flag N
25709_chem_comp.pdbx_ideal_coordinates_details Corina
25710_chem_comp.pdbx_ideal_coordinates_missing_flag N
25711_chem_comp.pdbx_model_coordinates_db_code 1KCC
25712_chem_comp.pdbx_subcomponent_list ?
25713_chem_comp.pdbx_processing_site PDBJ
25714#
25715loop_
25716_chem_comp_atom.comp_id
25717_chem_comp_atom.atom_id
25718_chem_comp_atom.alt_atom_id
25719_chem_comp_atom.type_symbol
25720_chem_comp_atom.charge
25721_chem_comp_atom.pdbx_align
25722_chem_comp_atom.pdbx_aromatic_flag
25723_chem_comp_atom.pdbx_leaving_atom_flag
25724_chem_comp_atom.pdbx_stereo_config
25725_chem_comp_atom.model_Cartn_x
25726_chem_comp_atom.model_Cartn_y
25727_chem_comp_atom.model_Cartn_z
25728_chem_comp_atom.pdbx_model_Cartn_x_ideal
25729_chem_comp_atom.pdbx_model_Cartn_y_ideal
25730_chem_comp_atom.pdbx_model_Cartn_z_ideal
25731_chem_comp_atom.pdbx_component_atom_id
25732_chem_comp_atom.pdbx_component_comp_id
25733_chem_comp_atom.pdbx_ordinal
25734GTR C1 C1 C 0 1 N N R 17.771 46.226 -4.721 1.106 1.303 -0.342 C1 GTR 1
25735GTR C2 C2 C 0 1 N N R 18.574 46.641 -5.943 1.793 0.027 0.152 C2 GTR 2
25736GTR C3 C3 C 0 1 N N S 19.030 45.471 -6.656 1.096 -1.189 -0.464 C3 GTR 3
25737GTR C4 C4 C 0 1 N N R 19.890 44.533 -5.756 -0.392 -1.151 -0.101 C4 GTR 4
25738GTR C5 C5 C 0 1 N N S 19.018 44.243 -4.519 -0.994 0.171 -0.585 C5 GTR 5
25739GTR C6 C6 C 0 1 N N N 19.792 43.426 -3.504 -2.443 0.242 -0.179 C6 GTR 6
25740GTR O1 O1 O 0 1 N Y N 17.334 47.338 -4.000 1.715 2.441 0.272 O1 GTR 7
25741GTR O2 O2 O 0 1 N N N 17.743 47.469 -6.782 3.166 0.041 -0.241 O2 GTR 8
25742GTR O3 O3 O 0 1 N N N 19.865 45.897 -7.815 1.682 -2.387 0.049 O3 GTR 9
25743GTR O4 O4 O 0 1 N N N 21.126 45.178 -5.414 -0.539 -1.251 1.317 O4 GTR 10
25744GTR O5 O5 O 0 1 N N N 18.600 45.458 -3.858 -0.280 1.261 0.002 O5 GTR 11
25745GTR O61 O61 O 0 1 N N N 20.156 43.888 -2.401 -2.809 1.081 0.610 O61 GTR 12
25746GTR O62 O62 O 0 1 N N N 20.015 42.260 -3.851 -3.328 -0.627 -0.693 O62 GTR 13
25747GTR H1 H1 H 0 1 N N N 16.913 45.623 -5.052 1.211 1.376 -1.425 H1 GTR 14
25748GTR H2 H2 H 0 1 N N N 19.444 47.223 -5.604 1.724 -0.025 1.239 H2 GTR 15
25749GTR H3 H3 H 0 1 N N N 18.166 44.899 -7.025 1.207 -1.163 -1.548 H3 GTR 16
25750GTR H4 H4 H 0 1 N N N 20.078 43.593 -6.295 -0.906 -1.983 -0.581 H4 GTR 17
25751GTR H5 H5 H 0 1 N N N 18.136 43.670 -4.839 -0.917 0.228 -1.671 H5 GTR 18
25752GTR HO1 HO1 H 0 1 N Y N 16.836 47.050 -3.244 1.330 3.286 0.005 HO1 GTR 19
25753GTR HO2 HO2 H 0 1 N Y N 18.234 47.735 -7.550 3.669 0.789 0.110 HO2 GTR 20
25754GTR HO3 HO3 H 0 1 N Y N 20.167 45.130 -8.287 2.627 -2.474 -0.140 HO3 GTR 21
25755GTR HO4 HO4 H 0 1 N Y N 21.644 44.600 -4.866 -1.458 -1.233 1.620 HO4 GTR 22
25756GTR HO6 HO6 H 0 1 N N N 20.487 41.809 -3.161 -4.246 -0.542 -0.402 HO6 GTR 23
25757#
25758loop_
25759_chem_comp_bond.comp_id
25760_chem_comp_bond.atom_id_1
25761_chem_comp_bond.atom_id_2
25762_chem_comp_bond.value_order
25763_chem_comp_bond.pdbx_aromatic_flag
25764_chem_comp_bond.pdbx_stereo_config
25765_chem_comp_bond.pdbx_ordinal
25766GTR C1 C2 SING N N 1
25767GTR C1 O1 SING N N 2
25768GTR C1 O5 SING N N 3
25769GTR C1 H1 SING N N 4
25770GTR C2 C3 SING N N 5
25771GTR C2 O2 SING N N 6
25772GTR C2 H2 SING N N 7
25773GTR C3 C4 SING N N 8
25774GTR C3 O3 SING N N 9
25775GTR C3 H3 SING N N 10
25776GTR C4 C5 SING N N 11
25777GTR C4 O4 SING N N 12
25778GTR C4 H4 SING N N 13
25779GTR C5 C6 SING N N 14
25780GTR C5 O5 SING N N 15
25781GTR C5 H5 SING N N 16
25782GTR C6 O61 DOUB N N 17
25783GTR C6 O62 SING N N 18
25784GTR O1 HO1 SING N N 19
25785GTR O2 HO2 SING N N 20
25786GTR O3 HO3 SING N N 21
25787GTR O4 HO4 SING N N 22
25788GTR O62 HO6 SING N N 23
25789#
25790loop_
25791_pdbx_chem_comp_descriptor.comp_id
25792_pdbx_chem_comp_descriptor.type
25793_pdbx_chem_comp_descriptor.program
25794_pdbx_chem_comp_descriptor.program_version
25795_pdbx_chem_comp_descriptor.descriptor
25796GTR SMILES ACDLabs 12.01 "C1(C(C(C(C(C(=O)O)O1)O)O)O)O"
25797GTR InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1"
25798GTR InChIKey InChI 1.03 AEMOLEFTQBMNLQ-DTEWXJGMSA-N
25799GTR SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O"
25800GTR SMILES CACTVS 3.385 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O"
25801GTR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O"
25802GTR SMILES "OpenEye OEToolkits" 1.7.6 "C1(C(C(OC(C1O)O)C(=O)O)O)O"
25803#
25804loop_
25805_pdbx_chem_comp_identifier.comp_id
25806_pdbx_chem_comp_identifier.type
25807_pdbx_chem_comp_identifier.program
25808_pdbx_chem_comp_identifier.program_version
25809_pdbx_chem_comp_identifier.identifier
25810GTR "SYSTEMATIC NAME" ACDLabs 12.01 "beta-D-galactopyranuronic acid"
25811GTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylic acid"
25812GTR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpAb
25813GTR "COMMON NAME" GMML 1.0 "b-D-galactopyranuronic acid"
25814GTR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GalpA
25815GTR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalA
25816#
25817loop_
25818_pdbx_chem_comp_feature.comp_id
25819_pdbx_chem_comp_feature.source
25820_pdbx_chem_comp_feature.type
25821_pdbx_chem_comp_feature.value
25822GTR PDB "CARBOHYDRATE ISOMER" D
25823GTR PDB "CARBOHYDRATE RING" pyranose
25824GTR PDB "CARBOHYDRATE ANOMER" beta
25825#
25826loop_
25827_pdbx_chem_comp_audit.comp_id
25828_pdbx_chem_comp_audit.action_type
25829_pdbx_chem_comp_audit.date
25830_pdbx_chem_comp_audit.processing_site
25831GTR "Create component" 2001-11-15 RCSB
25832GTR "Modify descriptor" 2011-06-04 RCSB
25833GTR "Modify descriptor" 2012-01-05 RCSB
25834GTR "Modify coordinates" 2012-01-05 RCSB
25835GTR "Modify name" 2015-10-06 PDBJ
25836GTR "Other modification" 2019-08-12 RCSB
25837GTR "Other modification" 2019-12-19 RCSB
25838#
25839
25840
25841data_DAH
25842#
25843_chem_comp.id DAH
25844_chem_comp.name 3,4-DIHYDROXYPHENYLALANINE
25845_chem_comp.type "L-PEPTIDE LINKING"
25846_chem_comp.pdbx_type ATOMP
25847_chem_comp.formula "C9 H11 N O4"
25848_chem_comp.mon_nstd_parent_comp_id PHE
25849_chem_comp.pdbx_synonyms L-DOPA
25850_chem_comp.pdbx_formal_charge 0
25851_chem_comp.pdbx_initial_date 1999-07-08
25852_chem_comp.pdbx_modified_date 2011-08-19
25853_chem_comp.pdbx_ambiguous_flag N
25854_chem_comp.pdbx_release_status REL
25855_chem_comp.pdbx_replaced_by ?
25856_chem_comp.pdbx_replaces TY3
25857_chem_comp.formula_weight 197.188
25858_chem_comp.one_letter_code F
25859_chem_comp.three_letter_code DAH
25860_chem_comp.pdbx_model_coordinates_details ?
25861_chem_comp.pdbx_model_coordinates_missing_flag Y
25862_chem_comp.pdbx_ideal_coordinates_details Corina
25863_chem_comp.pdbx_ideal_coordinates_missing_flag N
25864_chem_comp.pdbx_model_coordinates_db_code ?
25865_chem_comp.pdbx_subcomponent_list ?
25866_chem_comp.pdbx_processing_site RCSB
25867#
25868loop_
25869_chem_comp_atom.comp_id
25870_chem_comp_atom.atom_id
25871_chem_comp_atom.alt_atom_id
25872_chem_comp_atom.type_symbol
25873_chem_comp_atom.charge
25874_chem_comp_atom.pdbx_align
25875_chem_comp_atom.pdbx_aromatic_flag
25876_chem_comp_atom.pdbx_leaving_atom_flag
25877_chem_comp_atom.pdbx_stereo_config
25878_chem_comp_atom.model_Cartn_x
25879_chem_comp_atom.model_Cartn_y
25880_chem_comp_atom.model_Cartn_z
25881_chem_comp_atom.pdbx_model_Cartn_x_ideal
25882_chem_comp_atom.pdbx_model_Cartn_y_ideal
25883_chem_comp_atom.pdbx_model_Cartn_z_ideal
25884_chem_comp_atom.pdbx_component_atom_id
25885_chem_comp_atom.pdbx_component_comp_id
25886_chem_comp_atom.pdbx_ordinal
25887DAH N N N 0 1 N N N 25.555 -0.857 3.336 1.874 1.376 0.986 N DAH 1
25888DAH CA CA C 0 1 N N S 26.795 -1.640 3.515 2.000 0.028 0.416 CA DAH 2
25889DAH C C C 0 1 N N N 27.808 -1.142 4.529 3.448 -0.256 0.111 C DAH 3
25890DAH O O O 0 1 N N N 27.928 0.058 4.795 4.231 0.657 -0.005 O DAH 4
25891DAH CB CB C 0 1 N N N 27.474 -1.580 2.120 1.181 -0.058 -0.873 CB DAH 5
25892DAH CG CG C 0 1 Y N N 26.990 -2.714 1.283 -0.283 0.104 -0.551 CG DAH 6
25893DAH CD1 CD1 C 0 1 Y N N 26.857 -2.503 -0.113 -0.852 1.363 -0.546 CD1 DAH 7
25894DAH CD2 CD2 C 0 1 Y N N 26.656 -3.962 1.802 -1.054 -1.008 -0.266 CD2 DAH 8
25895DAH CE1 CE1 C 0 1 Y N N 26.405 -3.554 -0.945 -2.194 1.517 -0.250 CE1 DAH 9
25896DAH CE2 CE2 C 0 1 Y N N 26.216 -5.003 1.015 -2.399 -0.861 0.031 CE2 DAH 10
25897DAH CZ CZ C 0 1 Y N N 26.092 -4.805 -0.369 -2.971 0.408 0.041 CZ DAH 11
25898DAH OE2 OE2 O 0 1 N N N 25.893 -6.222 1.550 -3.158 -1.954 0.311 OE2 DAH 12
25899DAH OZ OZ O 0 1 N N N 25.652 -5.814 -1.207 -4.291 0.557 0.333 OZ DAH 13
25900DAH OXT OXT O 0 1 N Y N ? ? ? 3.868 -1.523 -0.031 OXT DAH 14
25901DAH H H H 0 1 N N N 24.981 -1.294 2.643 2.212 2.075 0.341 H DAH 15
25902DAH H2 HN2 H 0 1 N Y N 25.058 -0.817 4.203 0.922 1.566 1.259 H2 DAH 16
25903DAH HA HA H 0 1 N N N 26.503 -2.627 3.902 1.629 -0.705 1.132 HA DAH 17
25904DAH HB2 HB1 H 0 1 N N N 27.221 -0.628 1.630 1.492 0.733 -1.555 HB2 DAH 18
25905DAH HB3 HB2 H 0 1 N N N 28.565 -1.652 2.240 1.344 -1.028 -1.343 HB3 DAH 19
25906DAH HD1 HD1 H 0 1 N N N 27.100 -1.541 -0.540 -0.248 2.228 -0.774 HD1 DAH 20
25907DAH HD2 HD2 H 0 1 N N N 26.746 -4.120 2.867 -0.607 -1.992 -0.275 HD2 DAH 21
25908DAH HE1 HE1 H 0 1 N N N 26.300 -3.401 -2.009 -2.637 2.502 -0.247 HE1 DAH 22
25909DAH HE2 HOE H 0 1 N N N 25.612 -6.808 0.857 -3.180 -2.188 1.249 HE2 DAH 23
25910DAH HZ HOZ H 0 1 N N N 25.478 -6.596 -0.697 -4.872 0.514 -0.439 HZ DAH 24
25911DAH HXT HXT H 0 1 N Y N 0.634 0.312 0.635 4.806 -1.655 -0.226 HXT DAH 25
25912#
25913loop_
25914_chem_comp_bond.comp_id
25915_chem_comp_bond.atom_id_1
25916_chem_comp_bond.atom_id_2
25917_chem_comp_bond.value_order
25918_chem_comp_bond.pdbx_aromatic_flag
25919_chem_comp_bond.pdbx_stereo_config
25920_chem_comp_bond.pdbx_ordinal
25921DAH N CA SING N N 1
25922DAH N H SING N N 2
25923DAH N H2 SING N N 3
25924DAH CA C SING N N 4
25925DAH CA CB SING N N 5
25926DAH CA HA SING N N 6
25927DAH C O DOUB N N 7
25928DAH C OXT SING N N 8
25929DAH CB CG SING N N 9
25930DAH CB HB2 SING N N 10
25931DAH CB HB3 SING N N 11
25932DAH CG CD1 DOUB Y N 12
25933DAH CG CD2 SING Y N 13
25934DAH CD1 CE1 SING Y N 14
25935DAH CD1 HD1 SING N N 15
25936DAH CD2 CE2 DOUB Y N 16
25937DAH CD2 HD2 SING N N 17
25938DAH CE1 CZ DOUB Y N 18
25939DAH CE1 HE1 SING N N 19
25940DAH CE2 CZ SING Y N 20
25941DAH CE2 OE2 SING N N 21
25942DAH CZ OZ SING N N 22
25943DAH OE2 HE2 SING N N 23
25944DAH OZ HZ SING N N 24
25945DAH OXT HXT SING N N 25
25946#
25947loop_
25948_pdbx_chem_comp_descriptor.comp_id
25949_pdbx_chem_comp_descriptor.type
25950_pdbx_chem_comp_descriptor.program
25951_pdbx_chem_comp_descriptor.program_version
25952_pdbx_chem_comp_descriptor.descriptor
25953DAH SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1cc(O)c(O)cc1"
25954DAH InChI InChI 1.03 "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1"
25955DAH InChIKey InChI 1.03 WTDRDQBEARUVNC-LURJTMIESA-N
25956DAH SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O"
25957DAH SMILES CACTVS 3.370 "N[CH](Cc1ccc(O)c(O)c1)C(O)=O"
25958DAH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1C[C@@H](C(=O)O)N)O)O"
25959DAH SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1CC(C(=O)O)N)O)O"
25960#
25961loop_
25962_pdbx_chem_comp_identifier.comp_id
25963_pdbx_chem_comp_identifier.type
25964_pdbx_chem_comp_identifier.program
25965_pdbx_chem_comp_identifier.program_version
25966_pdbx_chem_comp_identifier.identifier
25967DAH "SYSTEMATIC NAME" ACDLabs 12.01 3-hydroxy-L-tyrosine
25968DAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic acid"
25969#
25970loop_
25971_pdbx_chem_comp_audit.comp_id
25972_pdbx_chem_comp_audit.action_type
25973_pdbx_chem_comp_audit.date
25974_pdbx_chem_comp_audit.processing_site
25975DAH "Create component" 1999-07-08 RCSB
25976DAH "Modify descriptor" 2011-06-04 RCSB
25977DAH "Modify synonyms" 2011-08-19 RCSB
25978#
25979
25980
25981data_PTR
25982#
25983_chem_comp.id PTR
25984_chem_comp.name O-PHOSPHOTYROSINE
25985_chem_comp.type "L-PEPTIDE LINKING"
25986_chem_comp.pdbx_type ATOMP
25987_chem_comp.formula "C9 H12 N O6 P"
25988_chem_comp.mon_nstd_parent_comp_id TYR
25989_chem_comp.pdbx_synonyms PHOSPHONOTYROSINE
25990_chem_comp.pdbx_formal_charge 0
25991_chem_comp.pdbx_initial_date 1999-07-08
25992_chem_comp.pdbx_modified_date 2011-06-04
25993_chem_comp.pdbx_ambiguous_flag N
25994_chem_comp.pdbx_release_status REL
25995_chem_comp.pdbx_replaced_by ?
25996_chem_comp.pdbx_replaces ?
25997_chem_comp.formula_weight 261.168
25998_chem_comp.one_letter_code Y
25999_chem_comp.three_letter_code PTR
26000_chem_comp.pdbx_model_coordinates_details ?
26001_chem_comp.pdbx_model_coordinates_missing_flag N
26002_chem_comp.pdbx_ideal_coordinates_details ?
26003_chem_comp.pdbx_ideal_coordinates_missing_flag N
26004_chem_comp.pdbx_model_coordinates_db_code ?
26005_chem_comp.pdbx_subcomponent_list ?
26006_chem_comp.pdbx_processing_site RCSB
26007#
26008loop_
26009_chem_comp_atom.comp_id
26010_chem_comp_atom.atom_id
26011_chem_comp_atom.alt_atom_id
26012_chem_comp_atom.type_symbol
26013_chem_comp_atom.charge
26014_chem_comp_atom.pdbx_align
26015_chem_comp_atom.pdbx_aromatic_flag
26016_chem_comp_atom.pdbx_leaving_atom_flag
26017_chem_comp_atom.pdbx_stereo_config
26018_chem_comp_atom.model_Cartn_x
26019_chem_comp_atom.model_Cartn_y
26020_chem_comp_atom.model_Cartn_z
26021_chem_comp_atom.pdbx_model_Cartn_x_ideal
26022_chem_comp_atom.pdbx_model_Cartn_y_ideal
26023_chem_comp_atom.pdbx_model_Cartn_z_ideal
26024_chem_comp_atom.pdbx_component_atom_id
26025_chem_comp_atom.pdbx_component_comp_id
26026_chem_comp_atom.pdbx_ordinal
26027PTR N N N 0 1 N N N 46.366 11.139 -0.665 1.298 0.975 3.302 N PTR 1
26028PTR CA CA C 0 1 N N S 44.969 11.616 -0.749 -0.036 0.399 3.512 CA PTR 2
26029PTR C C C 0 1 N N N 44.978 13.010 -1.358 -0.148 -0.106 4.928 C PTR 3
26030PTR O O O 0 1 N N N 43.891 13.514 -1.708 0.833 -0.507 5.505 O PTR 4
26031PTR OXT OXT O 0 1 N Y N 46.088 13.575 -1.497 -1.339 -0.110 5.546 OXT PTR 5
26032PTR CB CB C 0 1 N N N 44.332 11.618 0.644 -0.250 -0.760 2.538 CB PTR 6
26033PTR CG CG C 0 1 Y N N 44.885 12.640 1.620 -0.138 -0.254 1.123 CG PTR 7
26034PTR CD1 CD1 C 0 1 Y N N 45.913 12.302 2.506 1.089 -0.250 0.487 CD1 PTR 8
26035PTR CD2 CD2 C 0 1 Y N N 44.319 13.921 1.716 -1.264 0.198 0.461 CD2 PTR 9
26036PTR CE1 CE1 C 0 1 Y N N 46.364 13.214 3.480 1.194 0.212 -0.810 CE1 PTR 10
26037PTR CE2 CE2 C 0 1 Y N N 44.753 14.849 2.683 -1.163 0.668 -0.834 CE2 PTR 11
26038PTR CZ CZ C 0 1 Y N N 45.772 14.487 3.562 0.067 0.673 -1.474 CZ PTR 12
26039PTR OH OH O 0 1 N N N 46.216 15.385 4.594 0.168 1.129 -2.750 OH PTR 13
26040PTR P P P 0 1 N N N 45.382 15.884 5.757 -0.065 -0.136 -3.717 P PTR 14
26041PTR O1P O1P O 0 1 N N N 44.096 16.422 5.355 -1.409 -0.705 -3.467 O1P PTR 15
26042PTR O2P O2P O 0 1 N N N 46.274 16.938 6.218 0.040 0.334 -5.253 O2P PTR 16
26043PTR O3P O3P O 0 1 N N N 45.279 14.830 6.778 1.053 -1.253 -3.419 O3P PTR 17
26044PTR H 1HN H 0 1 N N N 46.360 10.204 -0.256 1.963 0.235 3.473 H PTR 18
26045PTR HN2 2HN H 0 1 N Y N 46.972 11.785 -0.159 1.365 1.204 2.322 HN2 PTR 19
26046PTR HA HA H 0 1 N N N 44.360 10.939 -1.392 -0.793 1.164 3.339 HA PTR 20
26047PTR HXT HXT H 0 1 N Y N 46.093 14.445 -1.877 -1.411 -0.435 6.454 HXT PTR 21
26048PTR HB2 1HB H 0 1 N N N 43.226 11.735 0.556 0.506 -1.525 2.711 HB2 PTR 22
26049PTR HB3 2HB H 0 1 N N N 44.388 10.597 1.089 -1.241 -1.187 2.694 HB3 PTR 23
26050PTR HD1 HD1 H 0 1 N N N 46.374 11.302 2.435 1.966 -0.609 1.004 HD1 PTR 24
26051PTR HD2 HD2 H 0 1 N N N 43.515 14.204 1.015 -2.222 0.194 0.959 HD2 PTR 25
26052PTR HE1 HE1 H 0 1 N N N 47.174 12.933 4.173 2.154 0.216 -1.306 HE1 PTR 26
26053PTR HE2 HE2 H 0 1 N N N 44.298 15.851 2.751 -2.041 1.026 -1.349 HE2 PTR 27
26054PTR HO2P PHO2 H 0 0 N N N 45.751 17.250 6.947 -0.105 -0.451 -5.797 HO2P PTR 28
26055PTR HO3P PHO3 H 0 0 N N N 44.756 15.142 7.507 1.911 -0.843 -3.593 HO3P PTR 29
26056#
26057loop_
26058_chem_comp_bond.comp_id
26059_chem_comp_bond.atom_id_1
26060_chem_comp_bond.atom_id_2
26061_chem_comp_bond.value_order
26062_chem_comp_bond.pdbx_aromatic_flag
26063_chem_comp_bond.pdbx_stereo_config
26064_chem_comp_bond.pdbx_ordinal
26065PTR N CA SING N N 1
26066PTR N H SING N N 2
26067PTR N HN2 SING N N 3
26068PTR CA C SING N N 4
26069PTR CA CB SING N N 5
26070PTR CA HA SING N N 6
26071PTR C O DOUB N N 7
26072PTR C OXT SING N N 8
26073PTR OXT HXT SING N N 9
26074PTR CB CG SING N N 10
26075PTR CB HB2 SING N N 11
26076PTR CB HB3 SING N N 12
26077PTR CG CD1 DOUB Y N 13
26078PTR CG CD2 SING Y N 14
26079PTR CD1 CE1 SING Y N 15
26080PTR CD1 HD1 SING N N 16
26081PTR CD2 CE2 DOUB Y N 17
26082PTR CD2 HD2 SING N N 18
26083PTR CE1 CZ DOUB Y N 19
26084PTR CE1 HE1 SING N N 20
26085PTR CE2 CZ SING Y N 21
26086PTR CE2 HE2 SING N N 22
26087PTR CZ OH SING N N 23
26088PTR OH P SING N N 24
26089PTR P O1P DOUB N N 25
26090PTR P O2P SING N N 26
26091PTR P O3P SING N N 27
26092PTR O2P HO2P SING N N 28
26093PTR O3P HO3P SING N N 29
26094#
26095loop_
26096_pdbx_chem_comp_descriptor.comp_id
26097_pdbx_chem_comp_descriptor.type
26098_pdbx_chem_comp_descriptor.program
26099_pdbx_chem_comp_descriptor.program_version
26100_pdbx_chem_comp_descriptor.descriptor
26101PTR SMILES ACDLabs 10.04 "O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O"
26102PTR SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O"
26103PTR SMILES CACTVS 3.341 "N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O"
26104PTR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O"
26105PTR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O"
26106PTR InChI InChI 1.03 "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1"
26107PTR InChIKey InChI 1.03 DCWXELXMIBXGTH-QMMMGPOBSA-N
26108#
26109loop_
26110_pdbx_chem_comp_identifier.comp_id
26111_pdbx_chem_comp_identifier.type
26112_pdbx_chem_comp_identifier.program
26113_pdbx_chem_comp_identifier.program_version
26114_pdbx_chem_comp_identifier.identifier
26115PTR "SYSTEMATIC NAME" ACDLabs 10.04 O-phosphono-L-tyrosine
26116PTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid"
26117#
26118loop_
26119_pdbx_chem_comp_audit.comp_id
26120_pdbx_chem_comp_audit.action_type
26121_pdbx_chem_comp_audit.date
26122_pdbx_chem_comp_audit.processing_site
26123PTR "Create component" 1999-07-08 RCSB
26124PTR "Modify descriptor" 2011-06-04 RCSB
26125#
26126
26127
26128data_ASP_LSN3_DHD2
26129#
26130_chem_comp.id ASP_LSN3_DHD2
26131_chem_comp.name "L-ASPARTIC ACID-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2"
26132_chem_comp.type "L-PEPTIDE LINKING"
26133_chem_comp.pdbx_type ATOMP
26134_chem_comp.formula "C4 H6 N O3"
26135_chem_comp.mon_nstd_parent_comp_id ASP
26136_chem_comp.pdbx_synonyms ?
26137_chem_comp.pdbx_formal_charge -1
26138_chem_comp.pdbx_initial_date 2006-12-22
26139_chem_comp.pdbx_modified_date 2008-04-15
26140_chem_comp.pdbx_ambiguous_flag N
26141_chem_comp.pdbx_release_status REL
26142_chem_comp.pdbx_replaced_by ?
26143_chem_comp.pdbx_replaces ?
26144_chem_comp.formula_weight 116.095
26145_chem_comp.one_letter_code D
26146_chem_comp.three_letter_code ASP
26147_chem_comp.pdbx_model_coordinates_details ?
26148_chem_comp.pdbx_model_coordinates_missing_flag N
26149_chem_comp.pdbx_ideal_coordinates_details Corina
26150_chem_comp.pdbx_ideal_coordinates_missing_flag N
26151_chem_comp.pdbx_model_coordinates_db_code ?
26152_chem_comp.pdbx_processing_site ?
26153#
26154loop_
26155_chem_comp_atom.comp_id
26156_chem_comp_atom.atom_id
26157_chem_comp_atom.alt_atom_id
26158_chem_comp_atom.type_symbol
26159_chem_comp_atom.charge
26160_chem_comp_atom.pdbx_align
26161_chem_comp_atom.pdbx_aromatic_flag
26162_chem_comp_atom.pdbx_leaving_atom_flag
26163_chem_comp_atom.pdbx_stereo_config
26164_chem_comp_atom.model_Cartn_x
26165_chem_comp_atom.model_Cartn_y
26166_chem_comp_atom.model_Cartn_z
26167_chem_comp_atom.pdbx_model_Cartn_x_ideal
26168_chem_comp_atom.pdbx_model_Cartn_y_ideal
26169_chem_comp_atom.pdbx_model_Cartn_z_ideal
26170_chem_comp_atom.pdbx_ordinal
26171ASP_LSN3_DHD2 N N N 1 1 N N N 33.487 17.736 39.094 0.790 1.245 -0.618 1
26172ASP_LSN3_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 0.764 0.020 0.191 2
26173ASP_LSN3_DHD2 C C C -1 1 N N N 34.993 16.527 37.537 2.049 -0.742 -0.009 3
26174ASP_LSN3_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 3.105 -0.228 0.274 4
26175ASP_LSN3_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 -0.417 -0.852 -0.242 5
26176ASP_LSN3_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 -1.708 -0.140 0.072 6
26177ASP_LSN3_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 -1.685 0.963 0.592 7
26178ASP_LSN3_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 -2.775 -0.666 -0.196 8
26179ASP_LSN3_DHD2 HA HA H 0 1 N N N 35.356 18.461 38.395 0.656 0.281 1.243 9
26180ASP_LSN3_DHD2 HB2 1HB H 0 1 N N N 36.751 16.919 39.657 -0.357 -1.040 -1.313 10
26181ASP_LSN3_DHD2 HB3 2HB H 0 1 N N N 35.488 17.618 40.770 -0.385 -1.799 0.296 11
26182ASP_LSN3_DHD2 H1 H1 H 0 1 N N N 33.415 17.787 40.090 0.890 1.003 -1.593 12
26183ASP_LSN3_DHD2 H2 H2 H 0 1 N N N 33.168 18.594 38.692 -0.070 1.755 -0.485 13
26184ASP_LSN3_DHD2 H3 H3 H 0 1 N N N 32.925 16.980 38.758 1.569 1.820 -0.333 14
26185#
26186loop_
26187_chem_comp_bond.comp_id
26188_chem_comp_bond.atom_id_1
26189_chem_comp_bond.atom_id_2
26190_chem_comp_bond.value_order
26191_chem_comp_bond.pdbx_aromatic_flag
26192_chem_comp_bond.pdbx_stereo_config
26193_chem_comp_bond.pdbx_ordinal
26194ASP_LSN3_DHD2 N CA SING N N 1
26195ASP_LSN3_DHD2 CA C SING N N 2
26196ASP_LSN3_DHD2 CA CB SING N N 3
26197ASP_LSN3_DHD2 CA HA SING N N 4
26198ASP_LSN3_DHD2 C O DOUB N N 5
26199ASP_LSN3_DHD2 CB CG SING N N 6
26200ASP_LSN3_DHD2 CB HB2 SING N N 7
26201ASP_LSN3_DHD2 CB HB3 SING N N 8
26202ASP_LSN3_DHD2 CG OD1 DOUB N N 9
26203ASP_LSN3_DHD2 CG OD2 SING N N 10
26204ASP_LSN3_DHD2 H1 N SING N N 11
26205ASP_LSN3_DHD2 H2 N SING N N 12
26206ASP_LSN3_DHD2 H3 N SING N N 13
26207#
26208loop_
26209_pdbx_chem_comp_descriptor.comp_id
26210_pdbx_chem_comp_descriptor.type
26211_pdbx_chem_comp_descriptor.program
26212_pdbx_chem_comp_descriptor.program_version
26213_pdbx_chem_comp_descriptor.descriptor
26214ASP_LSN3_DHD2 SMILES ACDLabs 10.04 [O-]C(=O)CC([C-]=O)[NH3+]
26215ASP_LSN3_DHD2 InChI InChI 1.01 InChI=1/C4H6NO3/c5-3(2-6)1-4(7)8/h3H,1,5H2,(H,7,8)/q-1/t3-/m0/s1
26216ASP_LSN3_DHD2 SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CC([O-])=O)[C-]=O
26217ASP_LSN3_DHD2 SMILES CACTVS 3.341 [NH3+][CH](CC([O-])=O)[C-]=O
26218ASP_LSN3_DHD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH3+])C(=O)[O-]
26219ASP_LSN3_DHD2 SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH3+])C(=O)[O-]
26220#
26221loop_
26222_pdbx_chem_comp_identifier.comp_id
26223_pdbx_chem_comp_identifier.type
26224_pdbx_chem_comp_identifier.program
26225_pdbx_chem_comp_identifier.program_version
26226_pdbx_chem_comp_identifier.identifier
26227ASP_LSN3_DHD2 "SYSTEMATIC NAME" ACDLabs 10.04 (3S)-3-ammonio-4-oxobutan-4-idoate
26228ASP_LSN3_DHD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-azaniumyl-4-oxo-butanoate
26229#
26230
26231
26232data_SHD
26233#
26234_chem_comp.id SHD
26235_chem_comp.name alpha-D-altropyranose
26236_chem_comp.type "D-saccharide, alpha linking"
26237_chem_comp.pdbx_type ATOMS
26238_chem_comp.formula "C6 H12 O6"
26239_chem_comp.mon_nstd_parent_comp_id ?
26240_chem_comp.pdbx_synonyms ?
26241_chem_comp.pdbx_formal_charge 0
26242_chem_comp.pdbx_initial_date 2009-01-17
26243_chem_comp.pdbx_modified_date 2019-12-09
26244_chem_comp.pdbx_ambiguous_flag N
26245_chem_comp.pdbx_release_status REL
26246_chem_comp.pdbx_replaced_by ?
26247_chem_comp.pdbx_replaces ?
26248_chem_comp.formula_weight 180.156
26249_chem_comp.one_letter_code ?
26250_chem_comp.three_letter_code SHD
26251_chem_comp.pdbx_model_coordinates_details ?
26252_chem_comp.pdbx_model_coordinates_missing_flag N
26253_chem_comp.pdbx_ideal_coordinates_details Corina
26254_chem_comp.pdbx_ideal_coordinates_missing_flag N
26255_chem_comp.pdbx_model_coordinates_db_code ?
26256_chem_comp.pdbx_subcomponent_list ?
26257_chem_comp.pdbx_processing_site RCSB
26258#
26259loop_
26260_chem_comp_atom.comp_id
26261_chem_comp_atom.atom_id
26262_chem_comp_atom.alt_atom_id
26263_chem_comp_atom.type_symbol
26264_chem_comp_atom.charge
26265_chem_comp_atom.pdbx_align
26266_chem_comp_atom.pdbx_aromatic_flag
26267_chem_comp_atom.pdbx_leaving_atom_flag
26268_chem_comp_atom.pdbx_stereo_config
26269_chem_comp_atom.model_Cartn_x
26270_chem_comp_atom.model_Cartn_y
26271_chem_comp_atom.model_Cartn_z
26272_chem_comp_atom.pdbx_model_Cartn_x_ideal
26273_chem_comp_atom.pdbx_model_Cartn_y_ideal
26274_chem_comp_atom.pdbx_model_Cartn_z_ideal
26275_chem_comp_atom.pdbx_component_atom_id
26276_chem_comp_atom.pdbx_component_comp_id
26277_chem_comp_atom.pdbx_ordinal
26278SHD C1 C1 C 0 1 N N S -0.028 -11.856 60.160 -0.890 1.461 0.084 C1 SHD 1
26279SHD C2 C2 C 0 1 N N S -0.185 -13.290 59.627 -1.812 0.357 -0.441 C2 SHD 2
26280SHD C3 C3 C 0 1 N N R -0.579 -14.346 60.557 -1.290 -1.002 0.034 C3 SHD 3
26281SHD C4 C4 C 0 1 N N S -1.523 -13.829 61.718 0.155 -1.178 -0.441 C4 SHD 4
26282SHD C5 C5 C 0 1 N N R -1.261 -12.362 62.139 1.001 -0.015 0.084 C5 SHD 5
26283SHD C6 C6 C 0 1 N N N -0.004 -12.174 62.972 2.434 -0.150 -0.436 C6 SHD 6
26284SHD O1 O1 O 0 1 N N N 0.970 -14.035 59.957 -1.829 0.389 -1.870 O1 SHD 7
26285SHD O2 O2 O 0 1 N N N -1.485 -15.129 59.908 -1.334 -1.058 1.462 O2 SHD 8
26286SHD O3 O3 O 0 1 N N N -2.819 -14.219 62.162 0.676 -2.411 0.058 O3 SHD 9
26287SHD O4 O4 O 0 1 N N N -1.130 -11.516 60.982 0.444 1.221 -0.369 O4 SHD 10
26288SHD O5 O5 O 0 1 N N N -0.340 -11.498 64.192 3.250 0.868 0.146 O5 SHD 11
26289SHD H11 H11 H 0 1 N N N 0.897 -11.791 60.752 -1.231 2.427 -0.287 H11 SHD 12
26290SHD O6 O6 O 0 1 N Y N 0.027 -10.950 59.055 -0.914 1.462 1.513 O6 SHD 13
26291SHD H2 H2 H 0 1 N N N -0.690 -13.043 58.681 -2.821 0.514 -0.060 H2 SHD 14
26292SHD H4 H4 H 0 1 N N N -1.130 -14.772 62.125 0.182 -1.184 -1.531 H4 SHD 15
26293SHD H5 H5 H 0 1 N N N -2.132 -12.088 62.752 1.007 -0.033 1.174 H5 SHD 16
26294SHD H16 H16 H 0 1 N N N 0.433 -13.156 63.204 2.827 -1.130 -0.167 H16 SHD 17
26295SHD H26 H26 H 0 1 N N N 0.726 -11.575 62.408 2.438 -0.043 -1.521 H26 SHD 18
26296SHD HO3 HO3 H 0 1 N Y N -2.217 -15.311 60.485 -2.220 -0.948 1.833 HO3 SHD 19
26297SHD HO4 HO4 H 0 1 N Y N -2.817 -14.306 63.108 0.184 -3.192 -0.231 HO4 SHD 20
26298SHD HO6 HO6 H 0 1 N Y N -0.414 -12.132 64.896 4.174 0.842 -0.139 HO6 SHD 21
26299SHD H111 H111 H 0 0 N N N 0.359 -14.795 60.916 -1.910 -1.797 -0.382 H111 SHD 22
26300SHD H12 H12 H 0 1 N Y N 1.475 -14.202 59.170 -2.144 1.224 -2.241 H12 SHD 23
26301SHD H121 H121 H 0 0 N Y N 0.039 -10.057 59.378 -0.352 2.138 1.915 H121 SHD 24
26302#
26303loop_
26304_chem_comp_bond.comp_id
26305_chem_comp_bond.atom_id_1
26306_chem_comp_bond.atom_id_2
26307_chem_comp_bond.value_order
26308_chem_comp_bond.pdbx_aromatic_flag
26309_chem_comp_bond.pdbx_stereo_config
26310_chem_comp_bond.pdbx_ordinal
26311SHD C1 C2 SING N N 1
26312SHD C1 O4 SING N N 2
26313SHD C1 H11 SING N N 3
26314SHD C1 O6 SING N N 4
26315SHD C2 C3 SING N N 5
26316SHD C2 O1 SING N N 6
26317SHD C2 H2 SING N N 7
26318SHD C3 C4 SING N N 8
26319SHD C3 O2 SING N N 9
26320SHD C3 H111 SING N N 10
26321SHD C4 C5 SING N N 11
26322SHD C4 O3 SING N N 12
26323SHD C4 H4 SING N N 13
26324SHD C5 C6 SING N N 14
26325SHD C5 O4 SING N N 15
26326SHD C5 H5 SING N N 16
26327SHD C6 O5 SING N N 17
26328SHD C6 H16 SING N N 18
26329SHD C6 H26 SING N N 19
26330SHD O1 H12 SING N N 20
26331SHD O2 HO3 SING N N 21
26332SHD O3 HO4 SING N N 22
26333SHD O5 HO6 SING N N 23
26334SHD O6 H121 SING N N 24
26335#
26336loop_
26337_pdbx_chem_comp_descriptor.comp_id
26338_pdbx_chem_comp_descriptor.type
26339_pdbx_chem_comp_descriptor.program
26340_pdbx_chem_comp_descriptor.program_version
26341_pdbx_chem_comp_descriptor.descriptor
26342SHD SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
26343SHD SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O"
26344SHD SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
26345SHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O"
26346SHD SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
26347SHD InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1"
26348SHD InChIKey InChI 1.03 WQZGKKKJIJFFOK-TVIMKVIFSA-N
26349#
26350loop_
26351_pdbx_chem_comp_identifier.comp_id
26352_pdbx_chem_comp_identifier.type
26353_pdbx_chem_comp_identifier.program
26354_pdbx_chem_comp_identifier.program_version
26355_pdbx_chem_comp_identifier.identifier
26356SHD "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-altropyranose
26357SHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
26358SHD "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DAltpa
26359SHD "COMMON NAME" GMML 1.0 a-D-altropyranose
26360SHD "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Altp
26361SHD "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Alt
26362#
26363loop_
26364_pdbx_chem_comp_feature.comp_id
26365_pdbx_chem_comp_feature.source
26366_pdbx_chem_comp_feature.type
26367_pdbx_chem_comp_feature.value
26368SHD PDB "CARBOHYDRATE ISOMER" D
26369SHD PDB "CARBOHYDRATE RING" pyranose
26370SHD PDB "CARBOHYDRATE ANOMER" alpha
26371#
26372loop_
26373_pdbx_chem_comp_audit.comp_id
26374_pdbx_chem_comp_audit.action_type
26375_pdbx_chem_comp_audit.date
26376_pdbx_chem_comp_audit.processing_site
26377SHD "Create component" 2009-01-17 RCSB
26378SHD "Modify descriptor" 2011-06-04 RCSB
26379SHD "Other modification" 2019-08-12 RCSB
26380SHD "Other modification" 2019-12-19 RCSB
26381#
26382
26383
26384data_LXC
26385#
26386_chem_comp.id LXC
26387_chem_comp.name BETA-L-XYLOPYRANOSE
26388_chem_comp.type "L-saccharide, beta linking"
26389_chem_comp.pdbx_type ATOMS
26390_chem_comp.formula "C5 H10 O5"
26391_chem_comp.mon_nstd_parent_comp_id ?
26392_chem_comp.pdbx_synonyms "L-XYLOSE (CYCLIC FORM)"
26393_chem_comp.pdbx_formal_charge 0
26394_chem_comp.pdbx_initial_date 2002-03-13
26395_chem_comp.pdbx_modified_date 2019-12-09
26396_chem_comp.pdbx_ambiguous_flag N
26397_chem_comp.pdbx_release_status REL
26398_chem_comp.pdbx_replaced_by ?
26399_chem_comp.pdbx_replaces ?
26400_chem_comp.formula_weight 150.130
26401_chem_comp.one_letter_code ?
26402_chem_comp.three_letter_code LXC
26403_chem_comp.pdbx_model_coordinates_details ?
26404_chem_comp.pdbx_model_coordinates_missing_flag N
26405_chem_comp.pdbx_ideal_coordinates_details ?
26406_chem_comp.pdbx_ideal_coordinates_missing_flag N
26407_chem_comp.pdbx_model_coordinates_db_code 1GW9
26408_chem_comp.pdbx_subcomponent_list ?
26409_chem_comp.pdbx_processing_site EBI
26410#
26411loop_
26412_chem_comp_atom.comp_id
26413_chem_comp_atom.atom_id
26414_chem_comp_atom.alt_atom_id
26415_chem_comp_atom.type_symbol
26416_chem_comp_atom.charge
26417_chem_comp_atom.pdbx_align
26418_chem_comp_atom.pdbx_aromatic_flag
26419_chem_comp_atom.pdbx_leaving_atom_flag
26420_chem_comp_atom.pdbx_stereo_config
26421_chem_comp_atom.model_Cartn_x
26422_chem_comp_atom.model_Cartn_y
26423_chem_comp_atom.model_Cartn_z
26424_chem_comp_atom.pdbx_model_Cartn_x_ideal
26425_chem_comp_atom.pdbx_model_Cartn_y_ideal
26426_chem_comp_atom.pdbx_model_Cartn_z_ideal
26427_chem_comp_atom.pdbx_component_atom_id
26428_chem_comp_atom.pdbx_component_comp_id
26429_chem_comp_atom.pdbx_ordinal
26430LXC C5 C5 C 0 1 N N N 57.791 23.126 72.589 1.710 -0.215 0.593 C5 LXC 1
26431LXC O5 O5 O 0 1 N N N 58.286 23.993 73.640 1.637 0.331 -0.721 O5 LXC 2
26432LXC C1 C1 C 0 1 N N S 57.304 25.132 73.906 0.509 -0.253 -1.370 C1 LXC 3
26433LXC O1 O1 O 0 1 N Y N 57.819 25.991 74.942 0.501 0.130 -2.746 O1 LXC 4
26434LXC C2 C2 C 0 1 N N S 55.970 24.503 74.377 -0.780 0.228 -0.701 C2 LXC 5
26435LXC O2 O2 O 0 1 N N N 54.943 25.512 74.638 -1.907 -0.337 -1.372 O2 LXC 6
26436LXC C3 C3 C 0 1 N N R 55.463 23.525 73.311 -0.779 -0.213 0.766 C3 LXC 7
26437LXC O3 O3 O 0 1 N N N 54.212 22.887 73.747 -1.904 0.354 1.439 O3 LXC 8
26438LXC C4 C4 C 0 1 N N S 56.568 22.465 73.005 0.519 0.269 1.423 C4 LXC 9
26439LXC O4 O4 O 0 1 N N N 56.097 21.564 71.991 0.611 -0.260 2.747 O4 LXC 10
26440LXC H5C1 1H5C H 0 0 N N N 58.564 22.395 72.258 2.637 0.105 1.068 H5C1 LXC 11
26441LXC H5C2 2H5C H 0 0 N N N 57.658 23.675 71.628 1.691 -1.304 0.535 H5C2 LXC 12
26442LXC H1 H1 H 0 1 N N N 57.139 25.719 72.972 0.571 -1.338 -1.297 H1 LXC 13
26443LXC HA HA H 0 1 N Y N 57.208 26.699 75.107 1.325 -0.194 -3.132 HA LXC 14
26444LXC H2 H2 H 0 1 N N N 56.158 23.936 75.318 -0.833 1.316 -0.752 H2 LXC 15
26445LXC HB HB H 0 1 N Y N 54.125 25.126 74.927 -1.865 -0.037 -2.291 HB LXC 16
26446LXC H3 H3 H 0 1 N N N 55.258 24.098 72.377 -0.831 -1.301 0.820 H3 LXC 17
26447LXC HC HC H 0 1 N Y N 53.540 23.532 73.933 -1.864 0.051 2.356 HC LXC 18
26448LXC H4 H4 H 0 1 N N N 56.773 21.883 73.934 0.523 1.358 1.465 H4 LXC 19
26449LXC HD HD H 0 1 N Y N 55.296 21.131 72.263 1.441 0.064 3.121 HD LXC 20
26450#
26451loop_
26452_chem_comp_bond.comp_id
26453_chem_comp_bond.atom_id_1
26454_chem_comp_bond.atom_id_2
26455_chem_comp_bond.value_order
26456_chem_comp_bond.pdbx_aromatic_flag
26457_chem_comp_bond.pdbx_stereo_config
26458_chem_comp_bond.pdbx_ordinal
26459LXC C5 O5 SING N N 1
26460LXC C5 C4 SING N N 2
26461LXC C5 H5C1 SING N N 3
26462LXC C5 H5C2 SING N N 4
26463LXC O5 C1 SING N N 5
26464LXC C1 O1 SING N N 6
26465LXC C1 C2 SING N N 7
26466LXC C1 H1 SING N N 8
26467LXC O1 HA SING N N 9
26468LXC C2 O2 SING N N 10
26469LXC C2 C3 SING N N 11
26470LXC C2 H2 SING N N 12
26471LXC O2 HB SING N N 13
26472LXC C3 O3 SING N N 14
26473LXC C3 C4 SING N N 15
26474LXC C3 H3 SING N N 16
26475LXC O3 HC SING N N 17
26476LXC C4 O4 SING N N 18
26477LXC C4 H4 SING N N 19
26478LXC O4 HD SING N N 20
26479#
26480loop_
26481_pdbx_chem_comp_descriptor.comp_id
26482_pdbx_chem_comp_descriptor.type
26483_pdbx_chem_comp_descriptor.program
26484_pdbx_chem_comp_descriptor.program_version
26485_pdbx_chem_comp_descriptor.descriptor
26486LXC SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
26487LXC SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O"
26488LXC SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
26489LXC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O"
26490LXC SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
26491LXC InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m0/s1"
26492LXC InChIKey InChI 1.03 SRBFZHDQGSBBOR-QTBDOELSSA-N
26493#
26494loop_
26495_pdbx_chem_comp_identifier.comp_id
26496_pdbx_chem_comp_identifier.type
26497_pdbx_chem_comp_identifier.program
26498_pdbx_chem_comp_identifier.program_version
26499_pdbx_chem_comp_identifier.identifier
26500LXC "SYSTEMATIC NAME" ACDLabs 10.04 beta-L-xylopyranose
26501LXC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S)-oxane-2,3,4,5-tetrol"
26502LXC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LXylpb
26503LXC "COMMON NAME" GMML 1.0 b-L-xylopyranose
26504LXC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Xylp
26505LXC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
26506#
26507loop_
26508_pdbx_chem_comp_feature.comp_id
26509_pdbx_chem_comp_feature.source
26510_pdbx_chem_comp_feature.type
26511_pdbx_chem_comp_feature.value
26512LXC PDB "CARBOHYDRATE ISOMER" L
26513LXC PDB "CARBOHYDRATE RING" pyranose
26514LXC PDB "CARBOHYDRATE ANOMER" beta
26515#
26516loop_
26517_pdbx_chem_comp_audit.comp_id
26518_pdbx_chem_comp_audit.action_type
26519_pdbx_chem_comp_audit.date
26520_pdbx_chem_comp_audit.processing_site
26521LXC "Create component" 2002-03-13 EBI
26522LXC "Modify descriptor" 2011-06-04 RCSB
26523LXC "Other modification" 2019-08-12 RCSB
26524LXC "Other modification" 2019-12-19 RCSB
26525#
26526
26527
26528data_LI
26529#
26530_chem_comp.id LI
26531_chem_comp.name "LITHIUM ION"
26532_chem_comp.type NON-POLYMER
26533_chem_comp.pdbx_type HETAI
26534_chem_comp.formula Li
26535_chem_comp.mon_nstd_parent_comp_id ?
26536_chem_comp.pdbx_synonyms ?
26537_chem_comp.pdbx_formal_charge 1
26538_chem_comp.pdbx_initial_date 1999-07-08
26539_chem_comp.pdbx_modified_date 2011-06-04
26540_chem_comp.pdbx_ambiguous_flag N
26541_chem_comp.pdbx_release_status REL
26542_chem_comp.pdbx_replaced_by ?
26543_chem_comp.pdbx_replaces ?
26544_chem_comp.formula_weight 6.941
26545_chem_comp.one_letter_code ?
26546_chem_comp.three_letter_code LI
26547_chem_comp.pdbx_model_coordinates_details ?
26548_chem_comp.pdbx_model_coordinates_missing_flag N
26549_chem_comp.pdbx_ideal_coordinates_details ?
26550_chem_comp.pdbx_ideal_coordinates_missing_flag N
26551_chem_comp.pdbx_model_coordinates_db_code ?
26552_chem_comp.pdbx_subcomponent_list ?
26553_chem_comp.pdbx_processing_site RCSB
26554#
26555_chem_comp_atom.comp_id LI
26556_chem_comp_atom.atom_id LI
26557_chem_comp_atom.alt_atom_id LI
26558_chem_comp_atom.type_symbol LI
26559_chem_comp_atom.charge 1
26560_chem_comp_atom.pdbx_align 0
26561_chem_comp_atom.pdbx_aromatic_flag N
26562_chem_comp_atom.pdbx_leaving_atom_flag N
26563_chem_comp_atom.pdbx_stereo_config N
26564_chem_comp_atom.model_Cartn_x 0.000
26565_chem_comp_atom.model_Cartn_y 0.000
26566_chem_comp_atom.model_Cartn_z 0.000
26567_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
26568_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
26569_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
26570_chem_comp_atom.pdbx_component_atom_id LI
26571_chem_comp_atom.pdbx_component_comp_id LI
26572_chem_comp_atom.pdbx_ordinal 1
26573#
26574loop_
26575_pdbx_chem_comp_descriptor.comp_id
26576_pdbx_chem_comp_descriptor.type
26577_pdbx_chem_comp_descriptor.program
26578_pdbx_chem_comp_descriptor.program_version
26579_pdbx_chem_comp_descriptor.descriptor
26580LI SMILES ACDLabs 10.04 "[Li+]"
26581LI SMILES_CANONICAL CACTVS 3.341 "[Li+]"
26582LI SMILES CACTVS 3.341 "[Li+]"
26583LI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Li+]"
26584LI SMILES "OpenEye OEToolkits" 1.5.0 "[Li+]"
26585LI InChI InChI 1.03 InChI=1S/Li/q+1
26586LI InChIKey InChI 1.03 HBBGRARXTFLTSG-UHFFFAOYSA-N
26587#
26588loop_
26589_pdbx_chem_comp_identifier.comp_id
26590_pdbx_chem_comp_identifier.type
26591_pdbx_chem_comp_identifier.program
26592_pdbx_chem_comp_identifier.program_version
26593_pdbx_chem_comp_identifier.identifier
26594LI "SYSTEMATIC NAME" ACDLabs 10.04 lithium
26595LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "lithium(+1) cation"
26596#
26597loop_
26598_pdbx_chem_comp_audit.comp_id
26599_pdbx_chem_comp_audit.action_type
26600_pdbx_chem_comp_audit.date
26601_pdbx_chem_comp_audit.processing_site
26602LI "Create component" 1999-07-08 RCSB
26603LI "Modify descriptor" 2011-06-04 RCSB
26604#
26605
26606
26607data_CL
26608#
26609_chem_comp.id CL
26610_chem_comp.name "CHLORIDE ION"
26611_chem_comp.type NON-POLYMER
26612_chem_comp.pdbx_type HETAI
26613_chem_comp.formula Cl
26614_chem_comp.mon_nstd_parent_comp_id ?
26615_chem_comp.pdbx_synonyms ?
26616_chem_comp.pdbx_formal_charge -1
26617_chem_comp.pdbx_initial_date 1999-07-08
26618_chem_comp.pdbx_modified_date 2011-06-04
26619_chem_comp.pdbx_ambiguous_flag N
26620_chem_comp.pdbx_release_status REL
26621_chem_comp.pdbx_replaced_by ?
26622_chem_comp.pdbx_replaces CLO
26623_chem_comp.formula_weight 35.453
26624_chem_comp.one_letter_code ?
26625_chem_comp.three_letter_code CL
26626_chem_comp.pdbx_model_coordinates_details ?
26627_chem_comp.pdbx_model_coordinates_missing_flag N
26628_chem_comp.pdbx_ideal_coordinates_details ?
26629_chem_comp.pdbx_ideal_coordinates_missing_flag N
26630_chem_comp.pdbx_model_coordinates_db_code ?
26631_chem_comp.pdbx_subcomponent_list ?
26632_chem_comp.pdbx_processing_site PDBJ
26633#
26634_chem_comp_atom.comp_id CL
26635_chem_comp_atom.atom_id CL
26636_chem_comp_atom.alt_atom_id CL
26637_chem_comp_atom.type_symbol CL
26638_chem_comp_atom.charge -1
26639_chem_comp_atom.pdbx_align 0
26640_chem_comp_atom.pdbx_aromatic_flag N
26641_chem_comp_atom.pdbx_leaving_atom_flag N
26642_chem_comp_atom.pdbx_stereo_config N
26643_chem_comp_atom.model_Cartn_x 0.000
26644_chem_comp_atom.model_Cartn_y 0.000
26645_chem_comp_atom.model_Cartn_z 0.000
26646_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
26647_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
26648_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
26649_chem_comp_atom.pdbx_component_atom_id CL
26650_chem_comp_atom.pdbx_component_comp_id CL
26651_chem_comp_atom.pdbx_ordinal 1
26652#
26653loop_
26654_pdbx_chem_comp_descriptor.comp_id
26655_pdbx_chem_comp_descriptor.type
26656_pdbx_chem_comp_descriptor.program
26657_pdbx_chem_comp_descriptor.program_version
26658_pdbx_chem_comp_descriptor.descriptor
26659CL SMILES ACDLabs 10.04 "[Cl-]"
26660CL SMILES_CANONICAL CACTVS 3.341 "[Cl-]"
26661CL SMILES CACTVS 3.341 "[Cl-]"
26662CL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cl-]"
26663CL SMILES "OpenEye OEToolkits" 1.5.0 "[Cl-]"
26664CL InChI InChI 1.03 InChI=1S/ClH/h1H/p-1
26665CL InChIKey InChI 1.03 VEXZGXHMUGYJMC-UHFFFAOYSA-M
26666#
26667loop_
26668_pdbx_chem_comp_identifier.comp_id
26669_pdbx_chem_comp_identifier.type
26670_pdbx_chem_comp_identifier.program
26671_pdbx_chem_comp_identifier.program_version
26672_pdbx_chem_comp_identifier.identifier
26673CL "SYSTEMATIC NAME" ACDLabs 10.04 chloride
26674CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 chloride
26675#
26676loop_
26677_pdbx_chem_comp_audit.comp_id
26678_pdbx_chem_comp_audit.action_type
26679_pdbx_chem_comp_audit.date
26680_pdbx_chem_comp_audit.processing_site
26681CL "Create component" 1999-07-08 PDBJ
26682CL "Modify descriptor" 2011-06-04 RCSB
26683#
26684
26685
26686data_0BE
26687#
26688_chem_comp.id 0BE
26689_chem_comp.name BERYLLIUM
26690_chem_comp.type NON-POLYMER
26691_chem_comp.pdbx_type HETAI
26692_chem_comp.formula Be
26693_chem_comp.mon_nstd_parent_comp_id ?
26694_chem_comp.pdbx_synonyms ?
26695_chem_comp.pdbx_formal_charge 2
26696_chem_comp.pdbx_initial_date 2014-03-28
26697_chem_comp.pdbx_modified_date 2014-07-11
26698_chem_comp.pdbx_ambiguous_flag N
26699_chem_comp.pdbx_release_status REL
26700_chem_comp.pdbx_replaced_by ?
26701_chem_comp.pdbx_replaces ?
26702_chem_comp.formula_weight 9.012
26703_chem_comp.one_letter_code ?
26704_chem_comp.three_letter_code 0BE
26705_chem_comp.pdbx_model_coordinates_details ?
26706_chem_comp.pdbx_model_coordinates_missing_flag N
26707_chem_comp.pdbx_ideal_coordinates_details Corina
26708_chem_comp.pdbx_ideal_coordinates_missing_flag N
26709_chem_comp.pdbx_model_coordinates_db_code 4P4K
26710_chem_comp.pdbx_subcomponent_list ?
26711_chem_comp.pdbx_processing_site RCSB
26712#
26713_chem_comp_atom.comp_id 0BE
26714_chem_comp_atom.atom_id BE
26715_chem_comp_atom.alt_atom_id BE
26716_chem_comp_atom.type_symbol BE
26717_chem_comp_atom.charge 2
26718_chem_comp_atom.pdbx_align 0
26719_chem_comp_atom.pdbx_aromatic_flag N
26720_chem_comp_atom.pdbx_leaving_atom_flag N
26721_chem_comp_atom.pdbx_stereo_config N
26722_chem_comp_atom.model_Cartn_x 0.000
26723_chem_comp_atom.model_Cartn_y 0.000
26724_chem_comp_atom.model_Cartn_z 0.000
26725_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
26726_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
26727_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
26728_chem_comp_atom.pdbx_component_atom_id BE
26729_chem_comp_atom.pdbx_component_comp_id 0BE
26730_chem_comp_atom.pdbx_ordinal 1
26731#
26732loop_
26733_pdbx_chem_comp_descriptor.comp_id
26734_pdbx_chem_comp_descriptor.type
26735_pdbx_chem_comp_descriptor.program
26736_pdbx_chem_comp_descriptor.program_version
26737_pdbx_chem_comp_descriptor.descriptor
267380BE SMILES ACDLabs 12.01 "[Be+2]"
267390BE InChI InChI 1.03 InChI=1S/Be/q+2
267400BE InChIKey InChI 1.03 PWOSZCQLSAMRQW-UHFFFAOYSA-N
267410BE SMILES_CANONICAL CACTVS 3.385 "[Be++]"
267420BE SMILES CACTVS 3.385 "[Be++]"
267430BE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[Be+2]"
267440BE SMILES "OpenEye OEToolkits" 1.7.6 "[Be+2]"
26745#
26746loop_
26747_pdbx_chem_comp_identifier.comp_id
26748_pdbx_chem_comp_identifier.type
26749_pdbx_chem_comp_identifier.program
26750_pdbx_chem_comp_identifier.program_version
26751_pdbx_chem_comp_identifier.identifier
267520BE "SYSTEMATIC NAME" ACDLabs 12.01 beryllium
267530BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "beryllium(2+)"
26754#
26755loop_
26756_pdbx_chem_comp_audit.comp_id
26757_pdbx_chem_comp_audit.action_type
26758_pdbx_chem_comp_audit.date
26759_pdbx_chem_comp_audit.processing_site
267600BE "Create component" 2014-03-28 RCSB
267610BE "Other modification" 2014-07-16 RCSB
26762#
26763
26764
26765data_GLC
26766#
26767_chem_comp.id GLC
26768_chem_comp.name ALPHA-D-GLUCOSE
26769_chem_comp.type "D-saccharide, alpha linking"
26770_chem_comp.pdbx_type ATOMS
26771_chem_comp.formula "C6 H12 O6"
26772_chem_comp.mon_nstd_parent_comp_id ?
26773_chem_comp.pdbx_synonyms ?
26774_chem_comp.pdbx_formal_charge 0
26775_chem_comp.pdbx_initial_date 1999-07-08
26776_chem_comp.pdbx_modified_date 2019-12-09
26777_chem_comp.pdbx_ambiguous_flag N
26778_chem_comp.pdbx_release_status REL
26779_chem_comp.pdbx_replaced_by ?
26780_chem_comp.pdbx_replaces AGC
26781_chem_comp.formula_weight 180.156
26782_chem_comp.one_letter_code ?
26783_chem_comp.three_letter_code GLC
26784_chem_comp.pdbx_model_coordinates_details ?
26785_chem_comp.pdbx_model_coordinates_missing_flag N
26786_chem_comp.pdbx_ideal_coordinates_details Corina
26787_chem_comp.pdbx_ideal_coordinates_missing_flag N
26788_chem_comp.pdbx_model_coordinates_db_code 1ANF
26789_chem_comp.pdbx_subcomponent_list ?
26790_chem_comp.pdbx_processing_site EBI
26791#
26792loop_
26793_chem_comp_atom.comp_id
26794_chem_comp_atom.atom_id
26795_chem_comp_atom.alt_atom_id
26796_chem_comp_atom.type_symbol
26797_chem_comp_atom.charge
26798_chem_comp_atom.pdbx_align
26799_chem_comp_atom.pdbx_aromatic_flag
26800_chem_comp_atom.pdbx_leaving_atom_flag
26801_chem_comp_atom.pdbx_stereo_config
26802_chem_comp_atom.model_Cartn_x
26803_chem_comp_atom.model_Cartn_y
26804_chem_comp_atom.model_Cartn_z
26805_chem_comp_atom.pdbx_model_Cartn_x_ideal
26806_chem_comp_atom.pdbx_model_Cartn_y_ideal
26807_chem_comp_atom.pdbx_model_Cartn_z_ideal
26808_chem_comp_atom.pdbx_component_atom_id
26809_chem_comp_atom.pdbx_component_comp_id
26810_chem_comp_atom.pdbx_ordinal
26811GLC C1 C1 C 0 1 N N S 8.537 13.141 37.436 -0.567 1.572 -0.245 C1 GLC 1
26812GLC C2 C2 C 0 1 N N R 8.657 12.625 38.866 -1.578 0.465 -0.554 C2 GLC 2
26813GLC C3 C3 C 0 1 N N S 8.946 13.753 39.819 -1.179 -0.806 0.203 C3 GLC 3
26814GLC C4 C4 C 0 1 N N S 10.145 14.523 39.360 0.249 -1.195 -0.192 C4 GLC 4
26815GLC C5 C5 C 0 1 N N R 9.847 15.161 37.965 1.189 -0.024 0.102 C5 GLC 5
26816GLC C6 C6 C 0 1 N N N 11.109 15.823 37.373 2.607 -0.383 -0.345 C6 GLC 6
26817GLC O1 O1 O 0 1 N Y N 7.343 13.747 37.260 -0.600 1.871 1.151 O1 GLC 7
26818GLC O2 O2 O 0 1 N N N 7.430 12.031 39.245 -2.881 0.879 -0.139 O2 GLC 8
26819GLC O3 O3 O 0 1 N N N 9.253 13.149 41.094 -2.075 -1.866 -0.137 O3 GLC 9
26820GLC O4 O4 O 0 1 N N N 10.317 15.675 40.245 0.658 -2.338 0.562 O4 GLC 10
26821GLC O5 O5 O 0 1 N N N 9.352 14.183 37.085 0.744 1.133 -0.608 O5 GLC 11
26822GLC O6 O6 O 0 1 N N N 10.583 16.542 36.238 3.506 0.661 0.035 O6 GLC 12
26823GLC H1 H1 H 0 1 N N N 8.756 12.230 36.860 -0.822 2.466 -0.815 H1 GLC 13
26824GLC H2 H2 H 0 1 N N N 9.480 11.896 38.906 -1.583 0.264 -1.626 H2 GLC 14
26825GLC H3 H3 H 0 1 N N N 8.087 14.437 39.879 -1.223 -0.619 1.276 H3 GLC 15
26826GLC H4 H4 H 0 1 N N N 11.012 13.847 39.341 0.281 -1.429 -1.257 H4 GLC 16
26827GLC H5 H5 H 0 1 N N N 9.086 15.944 38.101 1.187 0.184 1.173 H5 GLC 17
26828GLC H61 H61 H 0 1 N N N 11.595 16.496 38.095 2.913 -1.315 0.129 H61 GLC 18
26829GLC H62 H62 H 0 1 N N N 11.894 15.101 37.105 2.627 -0.503 -1.428 H62 GLC 19
26830GLC HO1 HO1 H 0 1 N Y N 6.932 13.889 38.105 0.017 2.566 1.420 HO1 GLC 20
26831GLC HO2 HO2 H 0 1 N Y N 7.419 11.898 40.186 -3.197 1.682 -0.576 HO2 GLC 21
26832GLC HO3 HO3 H 0 1 N Y N 9.320 12.207 40.991 -3.000 -1.684 0.080 HO3 GLC 22
26833GLC HO4 HO4 H 0 1 N Y N 10.354 15.379 41.147 0.102 -3.118 0.427 HO4 GLC 23
26834GLC HO6 HO6 H 0 1 N Y N 10.467 17.457 36.468 4.425 0.501 -0.218 HO6 GLC 24
26835#
26836loop_
26837_chem_comp_bond.comp_id
26838_chem_comp_bond.atom_id_1
26839_chem_comp_bond.atom_id_2
26840_chem_comp_bond.value_order
26841_chem_comp_bond.pdbx_aromatic_flag
26842_chem_comp_bond.pdbx_stereo_config
26843_chem_comp_bond.pdbx_ordinal
26844GLC C1 C2 SING N N 1
26845GLC C1 O1 SING N N 2
26846GLC C1 O5 SING N N 3
26847GLC C1 H1 SING N N 4
26848GLC C2 C3 SING N N 5
26849GLC C2 O2 SING N N 6
26850GLC C2 H2 SING N N 7
26851GLC C3 C4 SING N N 8
26852GLC C3 O3 SING N N 9
26853GLC C3 H3 SING N N 10
26854GLC C4 C5 SING N N 11
26855GLC C4 O4 SING N N 12
26856GLC C4 H4 SING N N 13
26857GLC C5 C6 SING N N 14
26858GLC C5 O5 SING N N 15
26859GLC C5 H5 SING N N 16
26860GLC C6 O6 SING N N 17
26861GLC C6 H61 SING N N 18
26862GLC C6 H62 SING N N 19
26863GLC O1 HO1 SING N N 20
26864GLC O2 HO2 SING N N 21
26865GLC O3 HO3 SING N N 22
26866GLC O4 HO4 SING N N 23
26867GLC O6 HO6 SING N N 24
26868#
26869loop_
26870_pdbx_chem_comp_descriptor.comp_id
26871_pdbx_chem_comp_descriptor.type
26872_pdbx_chem_comp_descriptor.program
26873_pdbx_chem_comp_descriptor.program_version
26874_pdbx_chem_comp_descriptor.descriptor
26875GLC SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
26876GLC SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"
26877GLC SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
26878GLC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O"
26879GLC SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
26880GLC InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1"
26881GLC InChIKey InChI 1.03 WQZGKKKJIJFFOK-DVKNGEFBSA-N
26882#
26883loop_
26884_pdbx_chem_comp_identifier.comp_id
26885_pdbx_chem_comp_identifier.type
26886_pdbx_chem_comp_identifier.program
26887_pdbx_chem_comp_identifier.program_version
26888_pdbx_chem_comp_identifier.identifier
26889GLC "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-glucopyranose
26890GLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
26891GLC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpa
26892GLC "COMMON NAME" GMML 1.0 a-D-glucopyranose
26893GLC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp
26894GLC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Glc
26895#
26896loop_
26897_pdbx_chem_comp_feature.comp_id
26898_pdbx_chem_comp_feature.source
26899_pdbx_chem_comp_feature.type
26900_pdbx_chem_comp_feature.value
26901GLC PDB "CARBOHYDRATE ISOMER" D
26902GLC PDB "CARBOHYDRATE RING" pyranose
26903GLC PDB "CARBOHYDRATE ANOMER" alpha
26904#
26905loop_
26906_pdbx_chem_comp_audit.comp_id
26907_pdbx_chem_comp_audit.action_type
26908_pdbx_chem_comp_audit.date
26909_pdbx_chem_comp_audit.processing_site
26910GLC "Create component" 1999-07-08 EBI
26911GLC "Modify descriptor" 2011-06-04 RCSB
26912GLC "Other modification" 2019-08-12 RCSB
26913GLC "Other modification" 2019-12-19 RCSB
26914#
26915
26916
26917data_THR_LSN3
26918#
26919_chem_comp.id THR_LSN3
26920_chem_comp.name "L-THREONINE N-TERMINAL PROTONATED FRAGMENT"
26921_chem_comp.type "L-PEPTIDE LINKING"
26922_chem_comp.pdbx_type ATOMP
26923_chem_comp.formula "C4 H9 N O2"
26924_chem_comp.mon_nstd_parent_comp_id THR
26925_chem_comp.pdbx_synonyms ?
26926_chem_comp.pdbx_formal_charge 0
26927_chem_comp.pdbx_initial_date 2006-12-20
26928_chem_comp.pdbx_modified_date 2008-04-15
26929_chem_comp.pdbx_ambiguous_flag N
26930_chem_comp.pdbx_release_status REL
26931_chem_comp.pdbx_replaced_by ?
26932_chem_comp.pdbx_replaces ?
26933_chem_comp.formula_weight 103.120
26934_chem_comp.one_letter_code T
26935_chem_comp.three_letter_code THR
26936_chem_comp.pdbx_model_coordinates_details ?
26937_chem_comp.pdbx_model_coordinates_missing_flag N
26938_chem_comp.pdbx_ideal_coordinates_details Corina
26939_chem_comp.pdbx_ideal_coordinates_missing_flag N
26940_chem_comp.pdbx_model_coordinates_db_code ?
26941_chem_comp.pdbx_processing_site ?
26942#
26943loop_
26944_chem_comp_atom.comp_id
26945_chem_comp_atom.atom_id
26946_chem_comp_atom.alt_atom_id
26947_chem_comp_atom.type_symbol
26948_chem_comp_atom.charge
26949_chem_comp_atom.pdbx_align
26950_chem_comp_atom.pdbx_aromatic_flag
26951_chem_comp_atom.pdbx_leaving_atom_flag
26952_chem_comp_atom.pdbx_stereo_config
26953_chem_comp_atom.model_Cartn_x
26954_chem_comp_atom.model_Cartn_y
26955_chem_comp_atom.model_Cartn_z
26956_chem_comp_atom.pdbx_model_Cartn_x_ideal
26957_chem_comp_atom.pdbx_model_Cartn_y_ideal
26958_chem_comp_atom.pdbx_model_Cartn_z_ideal
26959_chem_comp_atom.pdbx_ordinal
26960THR_LSN3 N N N 1 1 N N N 36.241 32.034 31.861 -0.283 -1.299 -0.737 1
26961THR_LSN3 CA CA C 0 1 N N S 35.010 31.223 31.876 -0.301 -0.365 0.396 2
26962THR_LSN3 C C C -1 1 N N N 35.213 30.209 30.769 -1.438 0.609 0.227 3
26963THR_LSN3 O O O 0 1 N N N 35.564 30.621 29.635 -2.574 0.205 0.164 4
26964THR_LSN3 CB CB C 0 1 N N R 33.755 32.073 31.570 1.023 0.400 0.446 5
26965THR_LSN3 OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 1.144 1.220 -0.718 6
26966THR_LSN3 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 2.186 -0.593 0.492 7
26967THR_LSN3 HA HA H 0 1 N N N 34.844 30.770 32.864 -0.434 -0.922 1.324 8
26968THR_LSN3 HB HB H 0 1 N N N 33.792 32.364 30.510 1.046 1.028 1.337 9
26969THR_LSN3 HG1 HG1 H 0 1 N N N 33.724 32.966 33.323 1.961 1.736 -0.753 10
26970THR_LSN3 HG21 1HG2 H 0 0 N N N 32.411 31.068 32.943 3.129 -0.048 0.528 11
26971THR_LSN3 HG22 2HG2 H 0 0 N N N 31.601 31.832 31.534 2.094 -1.219 1.380 12
26972THR_LSN3 HG23 3HG2 H 0 0 N N N 32.524 30.306 31.321 2.162 -1.221 -0.398 13
26973THR_LSN3 H1 H1 H 0 1 N N N 36.508 32.218 30.915 0.478 -1.952 -0.624 14
26974THR_LSN3 H2 H2 H 0 1 N N N 36.076 32.899 32.334 -1.156 -1.804 -0.770 15
26975THR_LSN3 H3 H3 H 0 1 N N N 36.974 31.535 32.323 -0.160 -0.784 -1.596 16
26976#
26977loop_
26978_chem_comp_bond.comp_id
26979_chem_comp_bond.atom_id_1
26980_chem_comp_bond.atom_id_2
26981_chem_comp_bond.value_order
26982_chem_comp_bond.pdbx_aromatic_flag
26983_chem_comp_bond.pdbx_stereo_config
26984_chem_comp_bond.pdbx_ordinal
26985THR_LSN3 N CA SING N N 1
26986THR_LSN3 CA C SING N N 2
26987THR_LSN3 CA CB SING N N 3
26988THR_LSN3 CA HA SING N N 4
26989THR_LSN3 C O DOUB N N 5
26990THR_LSN3 CB OG1 SING N N 6
26991THR_LSN3 CB CG2 SING N N 7
26992THR_LSN3 CB HB SING N N 8
26993THR_LSN3 OG1 HG1 SING N N 9
26994THR_LSN3 CG2 HG21 SING N N 10
26995THR_LSN3 CG2 HG22 SING N N 11
26996THR_LSN3 CG2 HG23 SING N N 12
26997THR_LSN3 H1 N SING N N 13
26998THR_LSN3 H2 N SING N N 14
26999THR_LSN3 H3 N SING N N 15
27000#
27001loop_
27002_pdbx_chem_comp_descriptor.comp_id
27003_pdbx_chem_comp_descriptor.type
27004_pdbx_chem_comp_descriptor.program
27005_pdbx_chem_comp_descriptor.program_version
27006_pdbx_chem_comp_descriptor.descriptor
27007THR_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])C(O)C
27008THR_LSN3 InChI InChI 1.01 InChI=1/C4H8NO2/c1-3(7)4(5)2-6/h3-4,7H,5H2,1H3/q-1/p+1/t3-,4-/m1/s1
27009THR_LSN3 SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H]([NH3+])[C-]=O
27010THR_LSN3 SMILES CACTVS 3.341 C[CH](O)[CH]([NH3+])[C-]=O
27011THR_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H]([C-]=O)[NH3+])O
27012THR_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 CC(C([C-]=O)[NH3+])O
27013#
27014loop_
27015_pdbx_chem_comp_identifier.comp_id
27016_pdbx_chem_comp_identifier.type
27017_pdbx_chem_comp_identifier.program
27018_pdbx_chem_comp_identifier.program_version
27019_pdbx_chem_comp_identifier.identifier
27020THR_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S,3R)-2-ammonio-3-hydroxy-1-oxobutan-1-ide
27021THR_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]azanium
27022#
27023
27024
27025data_5U0
27026#
27027_chem_comp.id 5U0
27028_chem_comp.name "s-farnesyl-l-cysteine methyl ester"
27029_chem_comp.type NON-POLYMER
27030_chem_comp.pdbx_type HETAIN
27031_chem_comp.formula "C19 H33 N O2 S"
27032_chem_comp.mon_nstd_parent_comp_id ?
27033_chem_comp.pdbx_synonyms ?
27034_chem_comp.pdbx_formal_charge 0
27035_chem_comp.pdbx_initial_date 2015-12-02
27036_chem_comp.pdbx_modified_date 2020-04-03
27037_chem_comp.pdbx_ambiguous_flag N
27038_chem_comp.pdbx_release_status REL
27039_chem_comp.pdbx_replaced_by ?
27040_chem_comp.pdbx_replaces ?
27041_chem_comp.formula_weight 339.536
27042_chem_comp.one_letter_code ?
27043_chem_comp.three_letter_code 5U0
27044_chem_comp.pdbx_model_coordinates_details ?
27045_chem_comp.pdbx_model_coordinates_missing_flag N
27046_chem_comp.pdbx_ideal_coordinates_details Corina
27047_chem_comp.pdbx_ideal_coordinates_missing_flag N
27048_chem_comp.pdbx_model_coordinates_db_code 5F2U
27049_chem_comp.pdbx_subcomponent_list ?
27050_chem_comp.pdbx_processing_site EBI
27051#
27052loop_
27053_chem_comp_atom.comp_id
27054_chem_comp_atom.atom_id
27055_chem_comp_atom.alt_atom_id
27056_chem_comp_atom.type_symbol
27057_chem_comp_atom.charge
27058_chem_comp_atom.pdbx_align
27059_chem_comp_atom.pdbx_aromatic_flag
27060_chem_comp_atom.pdbx_leaving_atom_flag
27061_chem_comp_atom.pdbx_stereo_config
27062_chem_comp_atom.model_Cartn_x
27063_chem_comp_atom.model_Cartn_y
27064_chem_comp_atom.model_Cartn_z
27065_chem_comp_atom.pdbx_model_Cartn_x_ideal
27066_chem_comp_atom.pdbx_model_Cartn_y_ideal
27067_chem_comp_atom.pdbx_model_Cartn_z_ideal
27068_chem_comp_atom.pdbx_component_atom_id
27069_chem_comp_atom.pdbx_component_comp_id
27070_chem_comp_atom.pdbx_ordinal
270715U0 CAB C1 C 0 1 N N N 5.545 17.104 2.964 -7.521 -0.980 1.694 CAB 5U0 1
270725U0 CAA C2 C 0 1 N N N 5.409 15.660 3.232 -8.147 0.227 1.045 CAA 5U0 2
270735U0 CAD C3 C 0 1 N N N 5.915 14.635 2.209 -9.646 0.374 1.013 CAD 5U0 3
270745U0 CAC C4 C 0 1 N N N 4.706 15.299 4.531 -7.387 1.149 0.507 CAC 5U0 4
270755U0 CAE C5 C 0 1 N N N 4.397 13.873 4.858 -5.896 0.945 0.428 CAE 5U0 5
270765U0 CAF C6 C 0 1 N N N 4.628 13.539 6.340 -5.435 1.112 -1.022 CAF 5U0 6
270775U0 CAG C7 C 0 1 N N N 3.739 14.226 7.382 -3.944 0.907 -1.102 CAG 5U0 7
270785U0 CAI C8 C 0 1 N N N 4.261 14.169 8.796 -3.010 2.057 -0.824 CAI 5U0 8
270795U0 CAH C9 C 0 1 N N N 2.468 14.999 7.043 -3.461 -0.270 -1.413 CAH 5U0 9
270805U0 CAJ C10 C 0 1 N N N 1.633 15.629 8.169 -1.973 -0.508 -1.371 CAJ 5U0 10
270815U0 CAK C11 C 0 1 N N N 0.943 14.516 9.002 -1.675 -1.712 -0.476 CAK 5U0 11
270825U0 CAL C12 C 0 1 N N N 0.340 15.074 10.304 -0.187 -1.950 -0.434 CAL 5U0 12
270835U0 CAN C13 C 0 1 N N N -0.024 14.131 11.401 0.475 -2.770 -1.511 CAN 5U0 13
270845U0 CAM C14 C 0 1 N N N -0.031 16.524 10.415 0.530 -1.445 0.539 CAM 5U0 14
270855U0 CAO C15 C 0 1 N N N -0.492 17.084 11.728 2.030 -1.588 0.522 CAO 5U0 15
270865U0 SAP S1 S 0 1 N N N -1.805 18.299 11.406 2.792 0.049 0.347 SAP 5U0 16
270875U0 CB C16 C 0 1 N N N -2.998 16.996 11.072 4.567 -0.325 0.347 CB 5U0 17
270885U0 CA C17 C 0 1 N N R -3.617 16.627 12.451 5.362 0.975 0.205 CA 5U0 18
270895U0 N N1 N 0 1 N N N -4.714 15.723 12.220 5.000 1.634 -1.057 N 5U0 19
270905U0 C C18 C 0 1 N N N -4.272 17.806 13.175 6.836 0.664 0.204 C 5U0 20
270915U0 O O1 O 0 1 N N N -5.177 18.465 12.653 7.444 0.617 -0.839 O 5U0 21
270925U0 OAV O2 O 0 1 N N N -3.859 17.934 14.434 7.475 0.440 1.363 OAV 5U0 22
270935U0 CAW C19 C 0 1 N N N -4.803 18.627 15.278 8.895 0.147 1.287 CAW 5U0 23
270945U0 H1 H1 H 0 1 N N N 5.128 17.675 3.807 -6.809 -0.656 2.454 H1 5U0 24
270955U0 H2 H2 H 0 1 N N N 6.609 17.356 2.842 -8.299 -1.586 2.160 H2 5U0 25
270965U0 H3 H3 H 0 1 N N N 5.000 17.359 2.043 -7.003 -1.572 0.939 H3 5U0 26
270975U0 H4 H4 H 0 1 N N N 5.727 13.618 2.584 -9.978 0.908 1.903 H4 5U0 27
270985U0 H5 H5 H 0 1 N N N 5.386 14.778 1.255 -9.938 0.933 0.123 H5 5U0 28
270995U0 H6 H6 H 0 1 N N N 6.995 14.774 2.054 -10.107 -0.614 0.988 H6 5U0 29
271005U0 H7 H7 H 0 1 N N N 4.427 16.079 5.224 -7.829 2.056 0.122 H7 5U0 30
271015U0 H8 H8 H 0 1 N N N 3.343 13.677 4.614 -5.394 1.680 1.056 H8 5U0 31
271025U0 H9 H9 H 0 1 N N N 5.042 13.224 4.247 -5.648 -0.059 0.774 H9 5U0 32
271035U0 H10 H10 H 0 1 N N N 4.488 12.454 6.456 -5.937 0.376 -1.650 H10 5U0 33
271045U0 H11 H11 H 0 1 N N N 5.670 13.802 6.575 -5.683 2.115 -1.368 H11 5U0 34
271055U0 H12 H12 H 0 1 N N N 3.559 14.685 9.468 -3.589 2.967 -0.673 H12 5U0 35
271065U0 H13 H13 H 0 1 N N N 4.361 13.119 9.108 -2.428 1.843 0.073 H13 5U0 36
271075U0 H14 H14 H 0 1 N N N 5.244 14.661 8.844 -2.337 2.190 -1.671 H14 5U0 37
271085U0 H15 H15 H 0 1 N N N 2.156 15.103 6.014 -4.128 -1.069 -1.700 H15 5U0 38
271095U0 H16 H16 H 0 1 N N N 2.291 16.220 8.824 -1.609 -0.706 -2.379 H16 5U0 39
271105U0 H17 H17 H 0 1 N N N 0.866 16.285 7.731 -1.475 0.375 -0.971 H17 5U0 40
271115U0 H18 H18 H 0 1 N N N 0.139 14.066 8.400 -2.039 -1.515 0.532 H18 5U0 41
271125U0 H19 H19 H 0 1 N N N 1.687 13.746 9.254 -2.173 -2.595 -0.876 H19 5U0 42
271135U0 H20 H20 H 0 1 N N N -0.437 14.696 12.249 -0.261 -3.037 -2.269 H20 5U0 43
271145U0 H21 H21 H 0 1 N N N -0.776 13.416 11.036 1.275 -2.189 -1.970 H21 5U0 44
271155U0 H22 H22 H 0 1 N N N 0.873 13.584 11.727 0.891 -3.678 -1.073 H22 5U0 45
271165U0 H23 H23 H 0 1 N N N 0.034 17.165 9.548 0.046 -0.926 1.353 H23 5U0 46
271175U0 H24 H24 H 0 1 N N N -0.883 16.273 12.361 2.362 -2.046 1.454 H24 5U0 47
271185U0 H25 H25 H 0 1 N N N 0.350 17.574 12.239 2.326 -2.218 -0.318 H25 5U0 48
271195U0 H26 H26 H 0 1 N N N -3.778 17.357 10.386 4.835 -0.814 1.283 H26 5U0 49
271205U0 H27 H27 H 0 1 N N N -2.497 16.122 10.630 4.799 -0.986 -0.488 H27 5U0 50
271215U0 H28 H28 H 0 1 N N N -2.849 16.170 13.092 5.130 1.636 1.040 H28 5U0 51
271225U0 H29 H29 H 0 1 N N N -5.129 15.471 13.094 5.463 2.526 -1.145 H29 5U0 52
271235U0 H30 H30 H 0 1 N N N -5.398 16.170 11.643 5.206 1.041 -1.847 H30 5U0 53
271245U0 H32 H32 H 0 1 N N N -4.400 18.697 16.299 9.049 -0.752 0.689 H32 5U0 54
271255U0 H33 H33 H 0 1 N N N -4.975 19.639 14.882 9.415 0.985 0.824 H33 5U0 55
271265U0 H34 H34 H 0 1 N N N -5.753 18.074 15.296 9.287 -0.014 2.292 H34 5U0 56
27127#
27128loop_
27129_chem_comp_bond.comp_id
27130_chem_comp_bond.atom_id_1
27131_chem_comp_bond.atom_id_2
27132_chem_comp_bond.value_order
27133_chem_comp_bond.pdbx_aromatic_flag
27134_chem_comp_bond.pdbx_stereo_config
27135_chem_comp_bond.pdbx_ordinal
271365U0 CAD CAA SING N N 1
271375U0 CAB CAA SING N N 2
271385U0 CAA CAC DOUB N N 3
271395U0 CAC CAE SING N N 4
271405U0 CAE CAF SING N N 5
271415U0 CAF CAG SING N N 6
271425U0 CAH CAG DOUB N E 7
271435U0 CAH CAJ SING N N 8
271445U0 CAG CAI SING N N 9
271455U0 CAJ CAK SING N N 10
271465U0 CAK CAL SING N N 11
271475U0 CAL CAM DOUB N E 12
271485U0 CAL CAN SING N N 13
271495U0 CAM CAO SING N N 14
271505U0 CB SAP SING N N 15
271515U0 CB CA SING N N 16
271525U0 SAP CAO SING N N 17
271535U0 N CA SING N N 18
271545U0 CA C SING N N 19
271555U0 O C DOUB N N 20
271565U0 C OAV SING N N 21
271575U0 OAV CAW SING N N 22
271585U0 CAB H1 SING N N 23
271595U0 CAB H2 SING N N 24
271605U0 CAB H3 SING N N 25
271615U0 CAD H4 SING N N 26
271625U0 CAD H5 SING N N 27
271635U0 CAD H6 SING N N 28
271645U0 CAC H7 SING N N 29
271655U0 CAE H8 SING N N 30
271665U0 CAE H9 SING N N 31
271675U0 CAF H10 SING N N 32
271685U0 CAF H11 SING N N 33
271695U0 CAI H12 SING N N 34
271705U0 CAI H13 SING N N 35
271715U0 CAI H14 SING N N 36
271725U0 CAH H15 SING N N 37
271735U0 CAJ H16 SING N N 38
271745U0 CAJ H17 SING N N 39
271755U0 CAK H18 SING N N 40
271765U0 CAK H19 SING N N 41
271775U0 CAN H20 SING N N 42
271785U0 CAN H21 SING N N 43
271795U0 CAN H22 SING N N 44
271805U0 CAM H23 SING N N 45
271815U0 CAO H24 SING N N 46
271825U0 CAO H25 SING N N 47
271835U0 CB H26 SING N N 48
271845U0 CB H27 SING N N 49
271855U0 CA H28 SING N N 50
271865U0 N H29 SING N N 51
271875U0 N H30 SING N N 52
271885U0 CAW H32 SING N N 53
271895U0 CAW H33 SING N N 54
271905U0 CAW H34 SING N N 55
27191#
27192loop_
27193_pdbx_chem_comp_descriptor.comp_id
27194_pdbx_chem_comp_descriptor.type
27195_pdbx_chem_comp_descriptor.program
27196_pdbx_chem_comp_descriptor.program_version
27197_pdbx_chem_comp_descriptor.descriptor
271985U0 InChI InChI 1.03 "InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1"
271995U0 InChIKey InChI 1.03 SIEHZFPZQUNSAS-GCVUPTOQSA-N
272005U0 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](N)CSC/C=C(C)/CC\C=C(C)\CCC=C(C)C"
272015U0 SMILES CACTVS 3.385 "COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C"
272025U0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C"
272035U0 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C"
27204#
27205loop_
27206_pdbx_chem_comp_identifier.comp_id
27207_pdbx_chem_comp_identifier.type
27208_pdbx_chem_comp_identifier.program
27209_pdbx_chem_comp_identifier.program_version
27210_pdbx_chem_comp_identifier.identifier
272115U0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate"
27212#
27213loop_
27214_pdbx_chem_comp_audit.comp_id
27215_pdbx_chem_comp_audit.action_type
27216_pdbx_chem_comp_audit.date
27217_pdbx_chem_comp_audit.processing_site
272185U0 "Create component" 2015-12-02 EBI
272195U0 "Initial release" 2020-04-08 RCSB
27220#
27221
27222
27223data_CYS_LSN3_DHG
27224#
27225_chem_comp.id CYS_LSN3_DHG
27226_chem_comp.name "L-CYSTEINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG"
27227_chem_comp.type "L-PEPTIDE LINKING"
27228_chem_comp.pdbx_type ATOMP
27229_chem_comp.formula "C3 H6 N O S"
27230_chem_comp.mon_nstd_parent_comp_id CYS
27231_chem_comp.pdbx_synonyms ?
27232_chem_comp.pdbx_formal_charge -1
27233_chem_comp.pdbx_initial_date 2006-12-22
27234_chem_comp.pdbx_modified_date 2008-04-15
27235_chem_comp.pdbx_ambiguous_flag N
27236_chem_comp.pdbx_release_status REL
27237_chem_comp.pdbx_replaced_by ?
27238_chem_comp.pdbx_replaces ?
27239_chem_comp.formula_weight 104.151
27240_chem_comp.one_letter_code C
27241_chem_comp.three_letter_code CYS
27242_chem_comp.pdbx_model_coordinates_details ?
27243_chem_comp.pdbx_model_coordinates_missing_flag N
27244_chem_comp.pdbx_ideal_coordinates_details Corina
27245_chem_comp.pdbx_ideal_coordinates_missing_flag N
27246_chem_comp.pdbx_model_coordinates_db_code ?
27247_chem_comp.pdbx_processing_site ?
27248#
27249loop_
27250_chem_comp_atom.comp_id
27251_chem_comp_atom.atom_id
27252_chem_comp_atom.alt_atom_id
27253_chem_comp_atom.type_symbol
27254_chem_comp_atom.charge
27255_chem_comp_atom.pdbx_align
27256_chem_comp_atom.pdbx_aromatic_flag
27257_chem_comp_atom.pdbx_leaving_atom_flag
27258_chem_comp_atom.pdbx_stereo_config
27259_chem_comp_atom.model_Cartn_x
27260_chem_comp_atom.model_Cartn_y
27261_chem_comp_atom.model_Cartn_z
27262_chem_comp_atom.pdbx_model_Cartn_x_ideal
27263_chem_comp_atom.pdbx_model_Cartn_y_ideal
27264_chem_comp_atom.pdbx_model_Cartn_z_ideal
27265_chem_comp_atom.pdbx_ordinal
27266CYS_LSN3_DHG N N N 1 1 N N N 22.585 13.716 37.715 0.449 1.377 -0.209 1
27267CYS_LSN3_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 0.494 -0.019 0.247 2
27268CYS_LSN3_DHG C C C -1 1 N N N 21.806 14.686 39.893 1.798 -0.643 -0.177 3
27269CYS_LSN3_DHG O O O 0 1 N N N 22.614 15.553 40.277 2.844 -0.177 0.207 4
27270CYS_LSN3_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 -0.669 -0.796 -0.374 5
27271CYS_LSN3_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 -2.239 -0.044 0.136 6
27272CYS_LSN3_DHG HA HA H 0 1 N N N 21.624 12.666 39.252 0.412 -0.049 1.333 7
27273CYS_LSN3_DHG HB2 1HB H 0 1 N N N 23.741 13.505 40.813 -0.588 -0.765 -1.460 8
27274CYS_LSN3_DHG HB3 2HB H 0 1 N N N 23.645 11.920 39.866 -0.636 -1.832 -0.036 9
27275CYS_LSN3_DHG H1 H1 H 0 1 N N N 22.633 14.701 37.548 1.215 1.889 0.201 10
27276CYS_LSN3_DHG H2 H2 H 0 1 N N N 23.441 13.287 37.426 0.524 1.405 -1.214 11
27277CYS_LSN3_DHG H3 H3 H 0 1 N N N 21.824 13.327 37.196 -0.425 1.795 0.075 12
27278#
27279loop_
27280_chem_comp_bond.comp_id
27281_chem_comp_bond.atom_id_1
27282_chem_comp_bond.atom_id_2
27283_chem_comp_bond.value_order
27284_chem_comp_bond.pdbx_aromatic_flag
27285_chem_comp_bond.pdbx_stereo_config
27286_chem_comp_bond.pdbx_ordinal
27287CYS_LSN3_DHG N CA SING N N 1
27288CYS_LSN3_DHG CA C SING N N 2
27289CYS_LSN3_DHG CA CB SING N N 3
27290CYS_LSN3_DHG CA HA SING N N 4
27291CYS_LSN3_DHG C O DOUB N N 5
27292CYS_LSN3_DHG CB SG SING N N 6
27293CYS_LSN3_DHG CB HB2 SING N N 7
27294CYS_LSN3_DHG CB HB3 SING N N 8
27295CYS_LSN3_DHG H1 N SING N N 9
27296CYS_LSN3_DHG H2 N SING N N 10
27297CYS_LSN3_DHG H3 N SING N N 11
27298#
27299loop_
27300_pdbx_chem_comp_descriptor.comp_id
27301_pdbx_chem_comp_descriptor.type
27302_pdbx_chem_comp_descriptor.program
27303_pdbx_chem_comp_descriptor.program_version
27304_pdbx_chem_comp_descriptor.descriptor
27305CYS_LSN3_DHG SMILES ACDLabs 10.04 [S-]CC([C-]=O)[NH3+]
27306CYS_LSN3_DHG InChI InChI 1.01 InChI=1/C3H6NOS/c4-3(1-5)2-6/h3,6H,2,4H2/q-1/t3-/m1/s1
27307CYS_LSN3_DHG SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](C[S-])[C-]=O
27308CYS_LSN3_DHG SMILES CACTVS 3.341 [NH3+][CH](C[S-])[C-]=O
27309CYS_LSN3_DHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C-]=O)[NH3+])[S-]
27310CYS_LSN3_DHG SMILES "OpenEye OEToolkits" 1.5.0 C(C([C-]=O)[NH3+])[S-]
27311#
27312loop_
27313_pdbx_chem_comp_identifier.comp_id
27314_pdbx_chem_comp_identifier.type
27315_pdbx_chem_comp_identifier.program
27316_pdbx_chem_comp_identifier.program_version
27317_pdbx_chem_comp_identifier.identifier
27318CYS_LSN3_DHG "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-2-ammonio-3-oxopropan-3-ide-1-thiolate
27319CYS_LSN3_DHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-azaniumyl-3-oxo-propane-1-thiolate
27320#
27321
27322
27323data_AAG
27324#
27325_chem_comp.id AAG
27326_chem_comp.name N-ALPHA-L-ACETYL-ARGININE
27327_chem_comp.type NON-POLYMER
27328_chem_comp.pdbx_type HETAD
27329_chem_comp.formula "C8 H16 N4 O3"
27330_chem_comp.mon_nstd_parent_comp_id ?
27331_chem_comp.pdbx_synonyms ?
27332_chem_comp.pdbx_formal_charge 0
27333_chem_comp.pdbx_initial_date 2000-01-21
27334_chem_comp.pdbx_modified_date 2011-06-04
27335_chem_comp.pdbx_ambiguous_flag N
27336_chem_comp.pdbx_release_status REL
27337_chem_comp.pdbx_replaced_by ?
27338_chem_comp.pdbx_replaces ?
27339_chem_comp.formula_weight 216.238
27340_chem_comp.one_letter_code ?
27341_chem_comp.three_letter_code AAG
27342_chem_comp.pdbx_model_coordinates_details ?
27343_chem_comp.pdbx_model_coordinates_missing_flag N
27344_chem_comp.pdbx_ideal_coordinates_details ?
27345_chem_comp.pdbx_ideal_coordinates_missing_flag N
27346_chem_comp.pdbx_model_coordinates_db_code 1DRY
27347_chem_comp.pdbx_subcomponent_list ?
27348_chem_comp.pdbx_processing_site RCSB
27349#
27350loop_
27351_chem_comp_atom.comp_id
27352_chem_comp_atom.atom_id
27353_chem_comp_atom.alt_atom_id
27354_chem_comp_atom.type_symbol
27355_chem_comp_atom.charge
27356_chem_comp_atom.pdbx_align
27357_chem_comp_atom.pdbx_aromatic_flag
27358_chem_comp_atom.pdbx_leaving_atom_flag
27359_chem_comp_atom.pdbx_stereo_config
27360_chem_comp_atom.model_Cartn_x
27361_chem_comp_atom.model_Cartn_y
27362_chem_comp_atom.model_Cartn_z
27363_chem_comp_atom.pdbx_model_Cartn_x_ideal
27364_chem_comp_atom.pdbx_model_Cartn_y_ideal
27365_chem_comp_atom.pdbx_model_Cartn_z_ideal
27366_chem_comp_atom.pdbx_component_atom_id
27367_chem_comp_atom.pdbx_component_comp_id
27368_chem_comp_atom.pdbx_ordinal
27369AAG N1 N1 N 0 1 N N N 2.546 6.129 4.771 0.724 0.461 -1.845 N1 AAG 1
27370AAG C1 C1 C 0 1 N N S 1.906 7.282 4.178 -0.480 -0.334 -1.600 C1 AAG 2
27371AAG C2 C2 C 0 1 N N N 0.694 6.857 3.320 -1.055 0.020 -0.228 C2 AAG 3
27372AAG C4 C4 C 0 1 N N N 1.124 5.910 2.170 -0.016 -0.280 0.853 C4 AAG 4
27373AAG C5 C5 C 0 1 N N N 1.960 6.673 1.094 -0.592 0.074 2.226 C5 AAG 5
27374AAG N2 N2 N 0 1 N N N 1.738 6.086 -0.228 0.402 -0.214 3.262 N2 AAG 6
27375AAG C6 C6 C 0 1 N N N 2.628 5.234 -0.775 0.108 0.026 4.583 C6 AAG 7
27376AAG N3 N3 N 0 1 N N N 3.647 4.763 -0.041 1.042 -0.244 5.556 N3 AAG 8
27377AAG N4 N4 N 0 1 N N N 2.473 4.876 -1.995 -1.055 0.510 4.914 N4 AAG 9
27378AAG C3 C3 C 0 1 N N N 1.430 8.221 5.248 -1.503 -0.038 -2.666 C3 AAG 10
27379AAG O1 O1 O 0 1 N N N 1.122 7.818 6.361 -2.292 -0.890 -3.000 O1 AAG 11
27380AAG O2 O2 O 0 1 N N N 1.384 9.509 4.893 -1.539 1.172 -3.243 O2 AAG 12
27381AAG C8 C8 C 0 1 N N N 3.749 6.162 5.368 1.714 -0.032 -2.615 C8 AAG 13
27382AAG C9 C9 C 0 1 N N N 4.286 4.963 6.104 2.953 0.786 -2.867 C9 AAG 14
27383AAG O4 O4 O 0 1 N N N 4.461 7.173 5.297 1.606 -1.136 -3.105 O4 AAG 15
27384AAG HN1 HN1 H 0 1 N N N 2.108 5.207 4.767 0.810 1.344 -1.453 HN1 AAG 16
27385AAG HC1 HC1 H 0 1 N N N 2.657 7.791 3.531 -0.226 -1.394 -1.625 HC1 AAG 17
27386AAG HC21 1HC2 H 0 0 N N N -0.111 6.403 3.944 -1.309 1.080 -0.203 HC21 AAG 18
27387AAG HC22 2HC2 H 0 0 N N N 0.134 7.741 2.934 -1.952 -0.572 -0.045 HC22 AAG 19
27388AAG HC41 1HC4 H 0 0 N N N 1.669 5.017 2.556 0.236 -1.340 0.829 HC41 AAG 20
27389AAG HC42 2HC4 H 0 0 N N N 0.247 5.391 1.716 0.879 0.311 0.671 HC42 AAG 21
27390AAG HC51 1HC5 H 0 0 N N N 1.751 7.768 1.103 -0.846 1.133 2.251 HC51 AAG 22
27391AAG HC52 2HC5 H 0 0 N N N 3.042 6.709 1.356 -1.488 -0.518 2.408 HC52 AAG 23
27392AAG HN2 HN2 H 0 1 N N N 1.584 6.847 -0.888 1.268 -0.574 3.016 HN2 AAG 24
27393AAG HN31 1HN3 H 0 0 N N N 4.320 4.118 -0.454 0.834 -0.074 6.488 HN31 AAG 25
27394AAG HN32 2HN3 H 0 0 N N N 3.265 4.332 0.801 1.908 -0.604 5.309 HN32 AAG 26
27395AAG HN4 HN4 H 0 1 N N N 2.164 4.840 -1.023 -1.262 0.680 5.846 HN4 AAG 27
27396AAG HO2 HO2 H 0 1 N N N 1.082 10.103 5.570 -2.196 1.363 -3.927 HO2 AAG 28
27397AAG HC91 1HC9 H 0 0 N N N 5.284 4.990 6.599 3.635 0.226 -3.507 HC91 AAG 29
27398AAG HC92 2HC9 H 0 0 N N N 3.530 4.658 6.865 2.678 1.719 -3.359 HC92 AAG 30
27399AAG HC93 3HC9 H 0 0 N N N 4.270 4.093 5.405 3.443 1.006 -1.919 HC93 AAG 31
27400#
27401loop_
27402_chem_comp_bond.comp_id
27403_chem_comp_bond.atom_id_1
27404_chem_comp_bond.atom_id_2
27405_chem_comp_bond.value_order
27406_chem_comp_bond.pdbx_aromatic_flag
27407_chem_comp_bond.pdbx_stereo_config
27408_chem_comp_bond.pdbx_ordinal
27409AAG N1 C1 SING N N 1
27410AAG N1 C8 SING N N 2
27411AAG N1 HN1 SING N N 3
27412AAG C1 C2 SING N N 4
27413AAG C1 C3 SING N N 5
27414AAG C1 HC1 SING N N 6
27415AAG C2 C4 SING N N 7
27416AAG C2 HC21 SING N N 8
27417AAG C2 HC22 SING N N 9
27418AAG C4 C5 SING N N 10
27419AAG C4 HC41 SING N N 11
27420AAG C4 HC42 SING N N 12
27421AAG C5 N2 SING N N 13
27422AAG C5 HC51 SING N N 14
27423AAG C5 HC52 SING N N 15
27424AAG N2 C6 SING N N 16
27425AAG N2 HN2 SING N N 17
27426AAG C6 N3 SING N N 18
27427AAG C6 N4 DOUB N N 19
27428AAG N3 HN31 SING N N 20
27429AAG N3 HN32 SING N N 21
27430AAG N4 HN4 SING N N 22
27431AAG C3 O1 DOUB N N 23
27432AAG C3 O2 SING N N 24
27433AAG O2 HO2 SING N N 25
27434AAG C8 C9 SING N N 26
27435AAG C8 O4 DOUB N N 27
27436AAG C9 HC91 SING N N 28
27437AAG C9 HC92 SING N N 29
27438AAG C9 HC93 SING N N 30
27439#
27440loop_
27441_pdbx_chem_comp_descriptor.comp_id
27442_pdbx_chem_comp_descriptor.type
27443_pdbx_chem_comp_descriptor.program
27444_pdbx_chem_comp_descriptor.program_version
27445_pdbx_chem_comp_descriptor.descriptor
27446AAG SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCCNC(=[N@H])N)C"
27447AAG SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O"
27448AAG SMILES CACTVS 3.341 "CC(=O)N[CH](CCCNC(N)=N)C(O)=O"
27449AAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O"
27450AAG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCCNC(=N)N)C(=O)O"
27451AAG InChI InChI 1.03 "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1"
27452AAG InChIKey InChI 1.03 SNEIUMQYRCDYCH-LURJTMIESA-N
27453#
27454loop_
27455_pdbx_chem_comp_identifier.comp_id
27456_pdbx_chem_comp_identifier.type
27457_pdbx_chem_comp_identifier.program
27458_pdbx_chem_comp_identifier.program_version
27459_pdbx_chem_comp_identifier.identifier
27460AAG "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-acetyl-L-arginine
27461AAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-carbamimidamido-pentanoic acid"
27462#
27463loop_
27464_pdbx_chem_comp_audit.comp_id
27465_pdbx_chem_comp_audit.action_type
27466_pdbx_chem_comp_audit.date
27467_pdbx_chem_comp_audit.processing_site
27468AAG "Create component" 2000-01-21 RCSB
27469AAG "Modify descriptor" 2011-06-04 RCSB
27470#
27471
27472
27473data_FE
27474#
27475_chem_comp.id FE
27476_chem_comp.name "FE (III) ION"
27477_chem_comp.type NON-POLYMER
27478_chem_comp.pdbx_type HETAI
27479_chem_comp.formula Fe
27480_chem_comp.mon_nstd_parent_comp_id ?
27481_chem_comp.pdbx_synonyms ?
27482_chem_comp.pdbx_formal_charge 3
27483_chem_comp.pdbx_initial_date 1999-07-08
27484_chem_comp.pdbx_modified_date 2011-06-04
27485_chem_comp.pdbx_ambiguous_flag N
27486_chem_comp.pdbx_release_status REL
27487_chem_comp.pdbx_replaced_by ?
27488_chem_comp.pdbx_replaces ?
27489_chem_comp.formula_weight 55.845
27490_chem_comp.one_letter_code ?
27491_chem_comp.three_letter_code FE
27492_chem_comp.pdbx_model_coordinates_details ?
27493_chem_comp.pdbx_model_coordinates_missing_flag N
27494_chem_comp.pdbx_ideal_coordinates_details ?
27495_chem_comp.pdbx_ideal_coordinates_missing_flag N
27496_chem_comp.pdbx_model_coordinates_db_code ?
27497_chem_comp.pdbx_subcomponent_list ?
27498_chem_comp.pdbx_processing_site RCSB
27499#
27500_chem_comp_atom.comp_id FE
27501_chem_comp_atom.atom_id FE
27502_chem_comp_atom.alt_atom_id FE
27503_chem_comp_atom.type_symbol FE
27504_chem_comp_atom.charge 3
27505_chem_comp_atom.pdbx_align 0
27506_chem_comp_atom.pdbx_aromatic_flag N
27507_chem_comp_atom.pdbx_leaving_atom_flag N
27508_chem_comp_atom.pdbx_stereo_config N
27509_chem_comp_atom.model_Cartn_x 0.000
27510_chem_comp_atom.model_Cartn_y 0.000
27511_chem_comp_atom.model_Cartn_z 0.000
27512_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
27513_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
27514_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
27515_chem_comp_atom.pdbx_component_atom_id FE
27516_chem_comp_atom.pdbx_component_comp_id FE
27517_chem_comp_atom.pdbx_ordinal 1
27518#
27519loop_
27520_pdbx_chem_comp_descriptor.comp_id
27521_pdbx_chem_comp_descriptor.type
27522_pdbx_chem_comp_descriptor.program
27523_pdbx_chem_comp_descriptor.program_version
27524_pdbx_chem_comp_descriptor.descriptor
27525FE SMILES ACDLabs 10.04 "[Fe+3]"
27526FE SMILES_CANONICAL CACTVS 3.341 "[Fe+3]"
27527FE SMILES CACTVS 3.341 "[Fe+3]"
27528FE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Fe+3]"
27529FE SMILES "OpenEye OEToolkits" 1.5.0 "[Fe+3]"
27530FE InChI InChI 1.03 InChI=1S/Fe/q+3
27531FE InChIKey InChI 1.03 VTLYFUHAOXGGBS-UHFFFAOYSA-N
27532#
27533loop_
27534_pdbx_chem_comp_identifier.comp_id
27535_pdbx_chem_comp_identifier.type
27536_pdbx_chem_comp_identifier.program
27537_pdbx_chem_comp_identifier.program_version
27538_pdbx_chem_comp_identifier.identifier
27539FE "SYSTEMATIC NAME" ACDLabs 10.04 "iron(3+)"
27540FE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "iron(+3) cation"
27541#
27542loop_
27543_pdbx_chem_comp_audit.comp_id
27544_pdbx_chem_comp_audit.action_type
27545_pdbx_chem_comp_audit.date
27546_pdbx_chem_comp_audit.processing_site
27547FE "Create component" 1999-07-08 RCSB
27548FE "Modify descriptor" 2011-06-04 RCSB
27549#
27550
27551
27552data_PRK
27553#
27554_chem_comp.id PRK
27555_chem_comp.name N~6~-propanoyl-L-lysine
27556_chem_comp.type "L-peptide linking"
27557_chem_comp.pdbx_type ATOMP
27558_chem_comp.formula "C9 H18 N2 O3"
27559_chem_comp.mon_nstd_parent_comp_id LYS
27560_chem_comp.pdbx_synonyms "N(6)-Propionyllysine"
27561_chem_comp.pdbx_formal_charge 0
27562_chem_comp.pdbx_initial_date 2010-05-12
27563_chem_comp.pdbx_modified_date 2011-06-04
27564_chem_comp.pdbx_ambiguous_flag N
27565_chem_comp.pdbx_release_status REL
27566_chem_comp.pdbx_replaced_by ?
27567_chem_comp.pdbx_replaces ?
27568_chem_comp.formula_weight 202.251
27569_chem_comp.one_letter_code ?
27570_chem_comp.three_letter_code PRK
27571_chem_comp.pdbx_model_coordinates_details ?
27572_chem_comp.pdbx_model_coordinates_missing_flag N
27573_chem_comp.pdbx_ideal_coordinates_details Corina
27574_chem_comp.pdbx_ideal_coordinates_missing_flag N
27575_chem_comp.pdbx_model_coordinates_db_code 3MUK
27576_chem_comp.pdbx_subcomponent_list ?
27577_chem_comp.pdbx_processing_site PDBJ
27578#
27579loop_
27580_chem_comp_atom.comp_id
27581_chem_comp_atom.atom_id
27582_chem_comp_atom.alt_atom_id
27583_chem_comp_atom.type_symbol
27584_chem_comp_atom.charge
27585_chem_comp_atom.pdbx_align
27586_chem_comp_atom.pdbx_aromatic_flag
27587_chem_comp_atom.pdbx_leaving_atom_flag
27588_chem_comp_atom.pdbx_stereo_config
27589_chem_comp_atom.model_Cartn_x
27590_chem_comp_atom.model_Cartn_y
27591_chem_comp_atom.model_Cartn_z
27592_chem_comp_atom.pdbx_model_Cartn_x_ideal
27593_chem_comp_atom.pdbx_model_Cartn_y_ideal
27594_chem_comp_atom.pdbx_model_Cartn_z_ideal
27595_chem_comp_atom.pdbx_component_atom_id
27596_chem_comp_atom.pdbx_component_comp_id
27597_chem_comp_atom.pdbx_ordinal
27598PRK C C C 0 1 N N N -4.693 -10.153 -5.994 -4.582 -0.308 -0.036 C PRK 1
27599PRK N N N 0 1 N N N -2.523 -10.343 -4.863 -3.355 1.769 0.257 N PRK 2
27600PRK O O O 0 1 N N N -5.967 -10.280 -5.985 -5.248 0.026 0.915 O PRK 3
27601PRK CA CA C 0 1 N N S -3.944 -10.026 -4.685 -3.319 0.442 -0.372 CA PRK 4
27602PRK CB CB C 0 1 N N N -4.113 -8.598 -4.134 -2.109 -0.337 0.148 CB PRK 5
27603PRK CD CD C 0 1 N N N -4.139 -7.264 -2.016 0.387 -0.419 0.220 CD PRK 6
27604PRK CE CE C 0 1 N N N -3.604 -7.177 -0.582 1.673 0.277 -0.229 CE PRK 7
27605PRK CG CG C 0 1 N N N -3.518 -8.441 -2.734 -0.823 0.360 -0.301 CG PRK 8
27606PRK NZ NZ N 0 1 N N N -4.371 -6.092 0.064 2.832 -0.468 0.270 NZ PRK 9
27607PRK CAA CAA C 0 1 N N N -5.954 -4.242 1.405 6.557 -0.108 0.059 CAA PRK 10
27608PRK OAD OAD O 0 1 N N N -2.550 -4.838 0.239 4.242 0.967 -0.664 OAD PRK 11
27609PRK CAF CAF C 0 1 N N N -4.562 -3.825 1.066 5.271 -0.804 0.508 CAF PRK 12
27610PRK CAL CAL C 0 1 N N N -3.776 -4.952 0.429 4.079 -0.038 -0.005 CAL PRK 13
27611PRK OXT OXT O 0 1 N Y N -3.956 -10.072 -7.110 -4.964 -1.351 -0.790 OXT PRK 14
27612PRK H H H 0 1 N N N -2.049 -10.253 -3.987 -3.428 1.691 1.260 H PRK 15
27613PRK H2 H2 H 0 1 N Y N -2.430 -11.281 -5.197 -2.549 2.316 -0.006 H2 PRK 16
27614PRK HA HA H 0 1 N N N -4.361 -10.745 -3.965 -3.240 0.555 -1.454 HA PRK 17
27615PRK HB2 HB2 H 0 1 N N N -3.601 -7.899 -4.812 -2.142 -0.373 1.237 HB2 PRK 18
27616PRK HB3 HB3 H 0 1 N N N -5.187 -8.367 -4.085 -2.131 -1.351 -0.250 HB3 PRK 19
27617PRK HD2 HD2 H 0 1 N N N -5.231 -7.392 -1.988 0.365 -1.433 -0.178 HD2 PRK 20
27618PRK HD3 HD3 H 0 1 N N N -3.887 -6.338 -2.553 0.354 -0.455 1.309 HD3 PRK 21
27619PRK HE2 HE2 H 0 1 N N N -3.753 -8.129 -0.052 1.706 0.313 -1.318 HE2 PRK 22
27620PRK HE3 HE3 H 0 1 N N N -2.528 -6.949 -0.580 1.695 1.292 0.169 HE3 PRK 23
27621PRK HG2 HG2 H 0 1 N N N -3.713 -9.357 -2.157 -0.790 0.396 -1.390 HG2 PRK 24
27622PRK HG3 HG3 H 0 1 N N N -2.434 -8.277 -2.821 -0.801 1.374 0.097 HG3 PRK 25
27623PRK HZ HZ H 0 1 N N N -5.350 -6.212 0.231 2.701 -1.271 0.798 HZ PRK 26
27624PRK HAA HAA H 0 1 N N N -6.489 -3.397 1.864 6.589 -0.072 -1.030 HAA PRK 27
27625PRK HAAA HAAA H 0 0 N N N -6.477 -4.553 0.488 6.579 0.906 0.457 HAAA PRK 28
27626PRK HAAB HAAB H 0 0 N N N -5.922 -5.084 2.112 7.419 -0.663 0.430 HAAB PRK 29
27627PRK HAF HAF H 0 1 N N N -4.608 -2.984 0.359 5.249 -1.819 0.110 HAF PRK 30
27628PRK HAFA HAFA H 0 0 N N N -4.051 -3.517 1.990 5.238 -0.841 1.597 HAFA PRK 31
27629PRK HXT HXT H 0 1 N Y N -4.524 -10.123 -7.870 -5.779 -1.804 -0.532 HXT PRK 32
27630#
27631loop_
27632_chem_comp_bond.comp_id
27633_chem_comp_bond.atom_id_1
27634_chem_comp_bond.atom_id_2
27635_chem_comp_bond.value_order
27636_chem_comp_bond.pdbx_aromatic_flag
27637_chem_comp_bond.pdbx_stereo_config
27638_chem_comp_bond.pdbx_ordinal
27639PRK C O DOUB N N 1
27640PRK C CA SING N N 2
27641PRK C OXT SING N N 3
27642PRK N CA SING N N 4
27643PRK CA CB SING N N 5
27644PRK CB CG SING N N 6
27645PRK CD CE SING N N 7
27646PRK CD CG SING N N 8
27647PRK CE NZ SING N N 9
27648PRK NZ CAL SING N N 10
27649PRK CAA CAF SING N N 11
27650PRK OAD CAL DOUB N N 12
27651PRK CAF CAL SING N N 13
27652PRK N H SING N N 14
27653PRK N H2 SING N N 15
27654PRK CA HA SING N N 16
27655PRK CB HB2 SING N N 17
27656PRK CB HB3 SING N N 18
27657PRK CD HD2 SING N N 19
27658PRK CD HD3 SING N N 20
27659PRK CE HE2 SING N N 21
27660PRK CE HE3 SING N N 22
27661PRK CG HG2 SING N N 23
27662PRK CG HG3 SING N N 24
27663PRK NZ HZ SING N N 25
27664PRK CAA HAA SING N N 26
27665PRK CAA HAAA SING N N 27
27666PRK CAA HAAB SING N N 28
27667PRK CAF HAF SING N N 29
27668PRK CAF HAFA SING N N 30
27669PRK OXT HXT SING N N 31
27670#
27671loop_
27672_pdbx_chem_comp_descriptor.comp_id
27673_pdbx_chem_comp_descriptor.type
27674_pdbx_chem_comp_descriptor.program
27675_pdbx_chem_comp_descriptor.program_version
27676_pdbx_chem_comp_descriptor.descriptor
27677PRK SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(=O)CC"
27678PRK SMILES_CANONICAL CACTVS 3.370 "CCC(=O)NCCCC[C@H](N)C(O)=O"
27679PRK SMILES CACTVS 3.370 "CCC(=O)NCCCC[CH](N)C(O)=O"
27680PRK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(=O)NCCCC[C@@H](C(=O)O)N"
27681PRK SMILES "OpenEye OEToolkits" 1.7.0 "CCC(=O)NCCCCC(C(=O)O)N"
27682PRK InChI InChI 1.03 "InChI=1S/C9H18N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1"
27683PRK InChIKey InChI 1.03 PCANIHQHQYUJPY-ZETCQYMHSA-N
27684#
27685loop_
27686_pdbx_chem_comp_identifier.comp_id
27687_pdbx_chem_comp_identifier.type
27688_pdbx_chem_comp_identifier.program
27689_pdbx_chem_comp_identifier.program_version
27690_pdbx_chem_comp_identifier.identifier
27691PRK "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-propanoyl-L-lysine
27692PRK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-6-(propanoylamino)hexanoic acid"
27693#
27694loop_
27695_pdbx_chem_comp_audit.comp_id
27696_pdbx_chem_comp_audit.action_type
27697_pdbx_chem_comp_audit.date
27698_pdbx_chem_comp_audit.processing_site
27699PRK "Create component" 2010-05-12 PDBJ
27700PRK "Modify descriptor" 2011-06-04 RCSB
27701#
27702
27703
27704data_AFD
27705#
27706_chem_comp.id AFD
27707_chem_comp.name Alpha-D-Allopyranose
27708_chem_comp.type "D-saccharide, alpha linking"
27709_chem_comp.pdbx_type ATOMS
27710_chem_comp.formula "C6 H12 O6"
27711_chem_comp.mon_nstd_parent_comp_id ?
27712_chem_comp.pdbx_synonyms ?
27713_chem_comp.pdbx_formal_charge 0
27714_chem_comp.pdbx_initial_date 2012-08-31
27715_chem_comp.pdbx_modified_date 2019-12-09
27716_chem_comp.pdbx_ambiguous_flag N
27717_chem_comp.pdbx_release_status REL
27718_chem_comp.pdbx_replaced_by ?
27719_chem_comp.pdbx_replaces ?
27720_chem_comp.formula_weight 180.156
27721_chem_comp.one_letter_code ?
27722_chem_comp.three_letter_code AFD
27723_chem_comp.pdbx_model_coordinates_details ?
27724_chem_comp.pdbx_model_coordinates_missing_flag N
27725_chem_comp.pdbx_ideal_coordinates_details Corina
27726_chem_comp.pdbx_ideal_coordinates_missing_flag N
27727_chem_comp.pdbx_model_coordinates_db_code 4GJJ
27728_chem_comp.pdbx_subcomponent_list ?
27729_chem_comp.pdbx_processing_site RCSB
27730#
27731loop_
27732_chem_comp_atom.comp_id
27733_chem_comp_atom.atom_id
27734_chem_comp_atom.alt_atom_id
27735_chem_comp_atom.type_symbol
27736_chem_comp_atom.charge
27737_chem_comp_atom.pdbx_align
27738_chem_comp_atom.pdbx_aromatic_flag
27739_chem_comp_atom.pdbx_leaving_atom_flag
27740_chem_comp_atom.pdbx_stereo_config
27741_chem_comp_atom.model_Cartn_x
27742_chem_comp_atom.model_Cartn_y
27743_chem_comp_atom.model_Cartn_z
27744_chem_comp_atom.pdbx_model_Cartn_x_ideal
27745_chem_comp_atom.pdbx_model_Cartn_y_ideal
27746_chem_comp_atom.pdbx_model_Cartn_z_ideal
27747_chem_comp_atom.pdbx_component_atom_id
27748_chem_comp_atom.pdbx_component_comp_id
27749_chem_comp_atom.pdbx_ordinal
27750AFD C1 C1 C 0 1 N N S -28.586 19.290 21.145 -0.843 1.383 -0.261 C1 AFD 1
27751AFD C2 C2 C 0 1 N N R -27.446 19.770 22.052 -1.633 0.194 -0.813 C2 AFD 2
27752AFD C3 C3 C 0 1 N N R -27.132 21.251 21.780 -1.086 -1.100 -0.202 C3 AFD 3
27753AFD C4 C4 C 0 1 N N S -28.244 21.906 20.942 0.411 -1.204 -0.508 C4 AFD 4
27754AFD C5 C5 C 0 1 N N R -29.635 21.474 21.453 1.122 0.040 0.032 C5 AFD 5
27755AFD C6 C6 C 0 1 N N N -30.796 22.069 20.663 2.609 -0.028 -0.322 C6 AFD 6
27756AFD O2 O1 O 0 1 N N N -27.816 19.596 23.414 -3.013 0.337 -0.472 O2 AFD 7
27757AFD O3 O2 O 0 1 N N N -26.970 21.942 23.010 -1.284 -1.082 1.213 O3 AFD 8
27758AFD O4 O3 O 0 1 N N N -28.120 23.324 20.977 0.947 -2.371 0.119 O4 AFD 9
27759AFD O5 O4 O 0 1 N N N -29.798 20.025 21.430 0.545 1.209 -0.553 O5 AFD 10
27760AFD O6 O5 O 0 1 N N N -30.376 22.593 19.409 3.293 1.072 0.281 O6 AFD 11
27761AFD O1 O6 O 0 1 N Y N -28.829 17.941 21.370 -1.026 1.461 1.154 O1 AFD 12
27762AFD H1 H1 H 0 1 N N N -28.291 19.457 20.099 -1.199 2.303 -0.724 H1 AFD 13
27763AFD H2 H2 H 0 1 N N N -26.547 19.177 21.827 -1.527 0.158 -1.897 H2 AFD 14
27764AFD H3 H3 H 0 1 N N N -26.197 21.301 21.203 -1.607 -1.955 -0.632 H3 AFD 15
27765AFD H4 H4 H 0 1 N N N -28.140 21.554 19.905 0.560 -1.269 -1.586 H4 AFD 16
27766AFD H5 H5 H 0 1 N N N -29.727 21.820 22.493 1.008 0.081 1.115 H5 AFD 17
27767AFD H61 H6 H 0 1 N N N -31.248 22.880 21.253 3.029 -0.964 0.047 H61 AFD 18
27768AFD H62 H7 H 0 1 N N N -31.545 21.283 20.486 2.727 0.020 -1.405 H62 AFD 19
27769AFD HO2 H8 H 0 1 N Y N -27.109 19.894 23.975 -3.423 1.139 -0.823 HO2 AFD 20
27770AFD HO3 H9 H 0 1 N Y N -26.282 21.529 23.518 -2.211 -1.010 1.480 HO3 AFD 21
27771AFD HO4 H10 H 0 1 N Y N -27.260 23.575 20.660 0.542 -3.197 -0.177 HO4 AFD 22
27772AFD HO6 H11 H 0 1 N Y N -31.125 22.953 18.949 4.242 1.093 0.098 HO6 AFD 23
27773AFD HO1 H12 H 0 1 N Y N -28.041 17.442 21.187 -0.552 2.193 1.573 HO1 AFD 24
27774#
27775loop_
27776_chem_comp_bond.comp_id
27777_chem_comp_bond.atom_id_1
27778_chem_comp_bond.atom_id_2
27779_chem_comp_bond.value_order
27780_chem_comp_bond.pdbx_aromatic_flag
27781_chem_comp_bond.pdbx_stereo_config
27782_chem_comp_bond.pdbx_ordinal
27783AFD O6 C6 SING N N 1
27784AFD C6 C5 SING N N 2
27785AFD C4 O4 SING N N 3
27786AFD C4 C5 SING N N 4
27787AFD C4 C3 SING N N 5
27788AFD C1 O1 SING N N 6
27789AFD C1 O5 SING N N 7
27790AFD C1 C2 SING N N 8
27791AFD O5 C5 SING N N 9
27792AFD C3 C2 SING N N 10
27793AFD C3 O3 SING N N 11
27794AFD C2 O2 SING N N 12
27795AFD C1 H1 SING N N 13
27796AFD C2 H2 SING N N 14
27797AFD C3 H3 SING N N 15
27798AFD C4 H4 SING N N 16
27799AFD C5 H5 SING N N 17
27800AFD C6 H61 SING N N 18
27801AFD C6 H62 SING N N 19
27802AFD O2 HO2 SING N N 20
27803AFD O3 HO3 SING N N 21
27804AFD O4 HO4 SING N N 22
27805AFD O6 HO6 SING N N 23
27806AFD O1 HO1 SING N N 24
27807#
27808loop_
27809_pdbx_chem_comp_descriptor.comp_id
27810_pdbx_chem_comp_descriptor.type
27811_pdbx_chem_comp_descriptor.program
27812_pdbx_chem_comp_descriptor.program_version
27813_pdbx_chem_comp_descriptor.descriptor
27814AFD SMILES ACDLabs 12.01 "C1(O)OC(C(C(C1O)O)O)CO"
27815AFD InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1"
27816AFD InChIKey InChI 1.03 WQZGKKKJIJFFOK-UKFBFLRUSA-N
27817AFD SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O"
27818AFD SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
27819AFD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O"
27820AFD SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)O"
27821#
27822loop_
27823_pdbx_chem_comp_identifier.comp_id
27824_pdbx_chem_comp_identifier.type
27825_pdbx_chem_comp_identifier.program
27826_pdbx_chem_comp_identifier.program_version
27827_pdbx_chem_comp_identifier.identifier
27828AFD "SYSTEMATIC NAME" ACDLabs 12.01 alpha-D-allopyranose
27829AFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
27830AFD "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DAllpa
27831AFD "COMMON NAME" GMML 1.0 a-D-allopyranose
27832AFD "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Allp
27833AFD "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 All
27834#
27835loop_
27836_pdbx_chem_comp_feature.comp_id
27837_pdbx_chem_comp_feature.source
27838_pdbx_chem_comp_feature.type
27839_pdbx_chem_comp_feature.value
27840AFD PDB "CARBOHYDRATE ISOMER" D
27841AFD PDB "CARBOHYDRATE RING" pyranose
27842AFD PDB "CARBOHYDRATE ANOMER" alpha
27843#
27844loop_
27845_pdbx_chem_comp_audit.comp_id
27846_pdbx_chem_comp_audit.action_type
27847_pdbx_chem_comp_audit.date
27848_pdbx_chem_comp_audit.processing_site
27849AFD "Create component" 2012-08-31 PDBJ
27850AFD "Initial release" 2012-12-07 RCSB
27851AFD "Modify atom id" 2017-11-07 RCSB
27852AFD "Other modification" 2019-08-12 RCSB
27853AFD "Other modification" 2019-12-19 RCSB
27854#
27855
27856
27857data_SIA
27858#
27859_chem_comp.id SIA
27860_chem_comp.name "O-SIALIC ACID"
27861_chem_comp.type "D-saccharide, alpha linking"
27862_chem_comp.pdbx_type ATOMS
27863_chem_comp.formula "C11 H19 N O9"
27864_chem_comp.mon_nstd_parent_comp_id ?
27865_chem_comp.pdbx_synonyms ?
27866_chem_comp.pdbx_formal_charge 0
27867_chem_comp.pdbx_initial_date 1999-07-08
27868_chem_comp.pdbx_modified_date 2019-12-09
27869_chem_comp.pdbx_ambiguous_flag N
27870_chem_comp.pdbx_release_status REL
27871_chem_comp.pdbx_replaced_by ?
27872_chem_comp.pdbx_replaces NAN
27873_chem_comp.formula_weight 309.270
27874_chem_comp.one_letter_code ?
27875_chem_comp.three_letter_code SIA
27876_chem_comp.pdbx_model_coordinates_details ?
27877_chem_comp.pdbx_model_coordinates_missing_flag N
27878_chem_comp.pdbx_ideal_coordinates_details ?
27879_chem_comp.pdbx_ideal_coordinates_missing_flag N
27880_chem_comp.pdbx_model_coordinates_db_code ?
27881_chem_comp.pdbx_subcomponent_list ?
27882_chem_comp.pdbx_processing_site EBI
27883#
27884loop_
27885_chem_comp_atom.comp_id
27886_chem_comp_atom.atom_id
27887_chem_comp_atom.alt_atom_id
27888_chem_comp_atom.type_symbol
27889_chem_comp_atom.charge
27890_chem_comp_atom.pdbx_align
27891_chem_comp_atom.pdbx_aromatic_flag
27892_chem_comp_atom.pdbx_leaving_atom_flag
27893_chem_comp_atom.pdbx_stereo_config
27894_chem_comp_atom.model_Cartn_x
27895_chem_comp_atom.model_Cartn_y
27896_chem_comp_atom.model_Cartn_z
27897_chem_comp_atom.pdbx_model_Cartn_x_ideal
27898_chem_comp_atom.pdbx_model_Cartn_y_ideal
27899_chem_comp_atom.pdbx_model_Cartn_z_ideal
27900_chem_comp_atom.pdbx_component_atom_id
27901_chem_comp_atom.pdbx_component_comp_id
27902_chem_comp_atom.pdbx_ordinal
27903SIA C1 C1 C 0 1 N N N -2.196 58.872 -5.981 -2.502 -0.832 0.174 C1 SIA 1
27904SIA C2 C2 C 0 1 N N R -1.870 58.021 -7.211 -2.171 0.628 0.342 C2 SIA 2
27905SIA C3 C3 C 0 1 N N N -0.844 56.899 -7.306 -1.789 0.898 1.800 C3 SIA 3
27906SIA C4 C4 C 0 1 N N S -1.157 55.904 -8.413 -0.586 0.023 2.171 C4 SIA 4
27907SIA C5 C5 C 0 1 N N R -2.015 56.516 -9.517 0.529 0.264 1.148 C5 SIA 5
27908SIA C6 C6 C 0 1 N N R -3.352 56.956 -8.912 -0.026 0.043 -0.259 C6 SIA 6
27909SIA C7 C7 C 0 1 N N R -4.224 57.698 -9.942 1.088 0.251 -1.286 C7 SIA 7
27910SIA C8 C8 C 0 1 N N R -5.571 58.131 -9.360 0.535 0.021 -2.694 C8 SIA 8
27911SIA C9 C9 C 0 1 N N N -6.601 58.674 -10.381 1.650 0.229 -3.721 C9 SIA 9
27912SIA C10 C10 C 0 1 N N N -1.897 55.374 -11.759 2.632 -0.329 2.226 C10 SIA 10
27913SIA C11 C11 C 0 1 N N N -2.200 54.057 -12.454 3.763 -1.292 2.478 C11 SIA 11
27914SIA N5 N5 N 0 1 N N N -2.202 55.444 -10.478 1.629 -0.671 1.394 N5 SIA 12
27915SIA O1A O1A O 0 1 N N N -1.289 58.815 -5.130 -2.191 -1.408 -0.841 O1A SIA 13
27916SIA O1B O1B O 0 1 N N N -3.210 59.504 -5.631 -3.141 -1.493 1.152 O1B SIA 14
27917SIA O2 O2 O 0 1 N Y N -1.768 59.214 -7.992 -3.312 1.416 -0.003 O2 SIA 15
27918SIA O4 O4 O 0 1 N N N 0.072 55.523 -8.986 -0.123 0.370 3.478 O4 SIA 16
27919SIA O6 O6 O 0 1 N N N -3.149 57.908 -7.847 -1.082 0.968 -0.513 O6 SIA 17
27920SIA O7 O7 O 0 1 N N N -3.594 58.883 -10.402 1.588 1.586 -1.183 O7 SIA 18
27921SIA O8 O8 O 0 1 N N N -6.119 56.946 -8.828 0.035 -1.313 -2.797 O8 SIA 19
27922SIA O9 O9 O 0 1 N N N -6.931 57.687 -11.346 1.133 0.014 -5.035 O9 SIA 20
27923SIA O10 O10 O 0 1 N N N -1.423 56.357 -12.331 2.624 0.753 2.772 O10 SIA 21
27924SIA H31 1H3 H 0 1 N N N -0.702 56.484 -6.300 -2.631 0.655 2.448 H31 SIA 22
27925SIA H32 2H3 H 0 1 N N N 0.120 57.408 -7.182 -1.526 1.949 1.919 H32 SIA 23
27926SIA H4 H4 H 0 1 N N N -1.651 55.060 -7.897 -0.878 -1.026 2.153 H4 SIA 24
27927SIA H5 H5 H 0 1 N N N -1.506 57.375 -9.979 0.893 1.287 1.240 H5 SIA 25
27928SIA H6 H6 H 0 1 N N N -3.850 56.075 -8.492 -0.408 -0.973 -0.341 H6 SIA 26
27929SIA H7 H7 H 0 1 N N N -4.339 57.176 -10.907 1.896 -0.454 -1.093 H7 SIA 27
27930SIA H8 H8 H 0 1 N N N -5.473 58.871 -8.553 -0.272 0.728 -2.887 H8 SIA 28
27931SIA H91 1H9 H 0 1 N N N -6.054 59.459 -10.925 2.031 1.247 -3.642 H91 SIA 29
27932SIA H92 2H9 H 0 1 N N N -7.587 59.029 -10.055 2.457 -0.476 -3.528 H92 SIA 30
27933SIA H111 1H11 H 0 0 N N N -3.215 53.728 -12.207 4.474 -0.844 3.172 H111 SIA 31
27934SIA H112 2H11 H 0 0 N N N -1.550 53.279 -12.033 3.368 -2.213 2.907 H112 SIA 32
27935SIA H113 3H11 H 0 0 N N N -2.005 54.041 -13.531 4.266 -1.516 1.537 H113 SIA 33
27936SIA HN5 HN5 H 0 1 N N N -2.566 54.658 -10.003 1.635 -1.538 0.957 HN5 SIA 34
27937SIA HOB1 1HOB H 0 0 N N N -3.412 60.032 -4.867 -3.353 -2.430 1.044 HOB1 SIA 35
27938SIA HO2 HO2 H 0 1 N Y N -0.905 59.113 -8.438 -3.519 1.217 -0.926 HO2 SIA 36
27939SIA HO4 HO4 H 0 1 N Y N 0.427 54.801 -8.430 -0.854 0.203 4.087 HO4 SIA 37
27940SIA HO7 HO7 H 0 1 N Y N -3.109 58.884 -9.548 0.844 2.177 -1.360 HO7 SIA 38
27941SIA HO8 HO8 H 0 1 N Y N -7.071 57.051 -8.962 0.779 -1.904 -2.620 HO8 SIA 39
27942SIA HO9 HO9 H 0 1 N Y N -6.783 56.885 -10.808 1.866 0.155 -5.650 HO9 SIA 40
27943#
27944loop_
27945_chem_comp_bond.comp_id
27946_chem_comp_bond.atom_id_1
27947_chem_comp_bond.atom_id_2
27948_chem_comp_bond.value_order
27949_chem_comp_bond.pdbx_aromatic_flag
27950_chem_comp_bond.pdbx_stereo_config
27951_chem_comp_bond.pdbx_ordinal
27952SIA C1 C2 SING N N 1
27953SIA C1 O1A DOUB N N 2
27954SIA C1 O1B SING N N 3
27955SIA C2 C3 SING N N 4
27956SIA C2 O2 SING N N 5
27957SIA C2 O6 SING N N 6
27958SIA C3 C4 SING N N 7
27959SIA C3 H31 SING N N 8
27960SIA C3 H32 SING N N 9
27961SIA C4 C5 SING N N 10
27962SIA C4 O4 SING N N 11
27963SIA C4 H4 SING N N 12
27964SIA C5 C6 SING N N 13
27965SIA C5 N5 SING N N 14
27966SIA C5 H5 SING N N 15
27967SIA C6 C7 SING N N 16
27968SIA C6 O6 SING N N 17
27969SIA C6 H6 SING N N 18
27970SIA C7 C8 SING N N 19
27971SIA C7 O7 SING N N 20
27972SIA C7 H7 SING N N 21
27973SIA C8 C9 SING N N 22
27974SIA C8 O8 SING N N 23
27975SIA C8 H8 SING N N 24
27976SIA C9 O9 SING N N 25
27977SIA C9 H91 SING N N 26
27978SIA C9 H92 SING N N 27
27979SIA C10 C11 SING N N 28
27980SIA C10 N5 SING N N 29
27981SIA C10 O10 DOUB N N 30
27982SIA C11 H111 SING N N 31
27983SIA C11 H112 SING N N 32
27984SIA C11 H113 SING N N 33
27985SIA N5 HN5 SING N N 34
27986SIA O1B HOB1 SING N N 35
27987SIA O2 HO2 SING N N 36
27988SIA O4 HO4 SING N N 37
27989SIA O7 HO7 SING N N 38
27990SIA O8 HO8 SING N N 39
27991SIA O9 HO9 SING N N 40
27992#
27993loop_
27994_pdbx_chem_comp_descriptor.comp_id
27995_pdbx_chem_comp_descriptor.type
27996_pdbx_chem_comp_descriptor.program
27997_pdbx_chem_comp_descriptor.program_version
27998_pdbx_chem_comp_descriptor.descriptor
27999SIA SMILES ACDLabs 10.04 "O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1"
28000SIA SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"
28001SIA SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O"
28002SIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O"
28003SIA SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O"
28004SIA InChI InChI 1.03 "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1"
28005SIA InChIKey InChI 1.03 SQVRNKJHWKZAKO-YRMXFSIDSA-N
28006#
28007loop_
28008_pdbx_chem_comp_identifier.comp_id
28009_pdbx_chem_comp_identifier.type
28010_pdbx_chem_comp_identifier.program
28011_pdbx_chem_comp_identifier.program_version
28012_pdbx_chem_comp_identifier.identifier
28013SIA "SYSTEMATIC NAME" ACDLabs 10.04 "5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid"
28014SIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
28015SIA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DNeup5Aca
28016SIA "COMMON NAME" GMML 1.0 "N-acetyl-a-D-neuraminic acid"
28017SIA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Neup5Ac
28018SIA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Neu5Ac
28019#
28020loop_
28021_pdbx_chem_comp_feature.comp_id
28022_pdbx_chem_comp_feature.source
28023_pdbx_chem_comp_feature.type
28024_pdbx_chem_comp_feature.value
28025SIA PDB "CARBOHYDRATE ISOMER" D
28026SIA PDB "CARBOHYDRATE RING" pyranose
28027SIA PDB "CARBOHYDRATE ANOMER" alpha
28028#
28029loop_
28030_pdbx_chem_comp_audit.comp_id
28031_pdbx_chem_comp_audit.action_type
28032_pdbx_chem_comp_audit.date
28033_pdbx_chem_comp_audit.processing_site
28034SIA "Create component" 1999-07-08 EBI
28035SIA "Modify descriptor" 2011-06-04 RCSB
28036SIA "Other modification" 2019-08-12 RCSB
28037SIA "Other modification" 2019-12-19 RCSB
28038#
28039
28040
28041data_K
28042#
28043_chem_comp.id K
28044_chem_comp.name "POTASSIUM ION"
28045_chem_comp.type NON-POLYMER
28046_chem_comp.pdbx_type HETAI
28047_chem_comp.formula K
28048_chem_comp.mon_nstd_parent_comp_id ?
28049_chem_comp.pdbx_synonyms ?
28050_chem_comp.pdbx_formal_charge 1
28051_chem_comp.pdbx_initial_date 1999-07-08
28052_chem_comp.pdbx_modified_date 2011-06-04
28053_chem_comp.pdbx_ambiguous_flag N
28054_chem_comp.pdbx_release_status REL
28055_chem_comp.pdbx_replaced_by ?
28056_chem_comp.pdbx_replaces ?
28057_chem_comp.formula_weight 39.098
28058_chem_comp.one_letter_code ?
28059_chem_comp.three_letter_code K
28060_chem_comp.pdbx_model_coordinates_details ?
28061_chem_comp.pdbx_model_coordinates_missing_flag N
28062_chem_comp.pdbx_ideal_coordinates_details ?
28063_chem_comp.pdbx_ideal_coordinates_missing_flag N
28064_chem_comp.pdbx_model_coordinates_db_code ?
28065_chem_comp.pdbx_subcomponent_list ?
28066_chem_comp.pdbx_processing_site RCSB
28067#
28068_chem_comp_atom.comp_id K
28069_chem_comp_atom.atom_id K
28070_chem_comp_atom.alt_atom_id K
28071_chem_comp_atom.type_symbol K
28072_chem_comp_atom.charge 1
28073_chem_comp_atom.pdbx_align 1
28074_chem_comp_atom.pdbx_aromatic_flag N
28075_chem_comp_atom.pdbx_leaving_atom_flag N
28076_chem_comp_atom.pdbx_stereo_config N
28077_chem_comp_atom.model_Cartn_x 0.000
28078_chem_comp_atom.model_Cartn_y 0.000
28079_chem_comp_atom.model_Cartn_z 0.000
28080_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
28081_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
28082_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
28083_chem_comp_atom.pdbx_component_atom_id K
28084_chem_comp_atom.pdbx_component_comp_id K
28085_chem_comp_atom.pdbx_ordinal 1
28086#
28087loop_
28088_pdbx_chem_comp_descriptor.comp_id
28089_pdbx_chem_comp_descriptor.type
28090_pdbx_chem_comp_descriptor.program
28091_pdbx_chem_comp_descriptor.program_version
28092_pdbx_chem_comp_descriptor.descriptor
28093K SMILES ACDLabs 10.04 "[K+]"
28094K SMILES_CANONICAL CACTVS 3.341 "[K+]"
28095K SMILES CACTVS 3.341 "[K+]"
28096K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[K+]"
28097K SMILES "OpenEye OEToolkits" 1.5.0 "[K+]"
28098K InChI InChI 1.03 InChI=1S/K/q+1
28099K InChIKey InChI 1.03 NPYPAHLBTDXSSS-UHFFFAOYSA-N
28100#
28101loop_
28102_pdbx_chem_comp_identifier.comp_id
28103_pdbx_chem_comp_identifier.type
28104_pdbx_chem_comp_identifier.program
28105_pdbx_chem_comp_identifier.program_version
28106_pdbx_chem_comp_identifier.identifier
28107K "SYSTEMATIC NAME" ACDLabs 10.04 potassium
28108K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "potassium(+1) cation"
28109#
28110loop_
28111_pdbx_chem_comp_audit.comp_id
28112_pdbx_chem_comp_audit.action_type
28113_pdbx_chem_comp_audit.date
28114_pdbx_chem_comp_audit.processing_site
28115K "Create component" 1999-07-08 RCSB
28116K "Modify descriptor" 2011-06-04 RCSB
28117#
28118
28119
28120data_BMA
28121#
28122_chem_comp.id BMA
28123_chem_comp.name BETA-D-MANNOSE
28124_chem_comp.type "D-saccharide, beta linking"
28125_chem_comp.pdbx_type ATOMS
28126_chem_comp.formula "C6 H12 O6"
28127_chem_comp.mon_nstd_parent_comp_id ?
28128_chem_comp.pdbx_synonyms ?
28129_chem_comp.pdbx_formal_charge 0
28130_chem_comp.pdbx_initial_date 1999-07-08
28131_chem_comp.pdbx_modified_date 2019-12-09
28132_chem_comp.pdbx_ambiguous_flag N
28133_chem_comp.pdbx_release_status REL
28134_chem_comp.pdbx_replaced_by ?
28135_chem_comp.pdbx_replaces ?
28136_chem_comp.formula_weight 180.156
28137_chem_comp.one_letter_code ?
28138_chem_comp.three_letter_code BMA
28139_chem_comp.pdbx_model_coordinates_details ?
28140_chem_comp.pdbx_model_coordinates_missing_flag N
28141_chem_comp.pdbx_ideal_coordinates_details ?
28142_chem_comp.pdbx_ideal_coordinates_missing_flag N
28143_chem_comp.pdbx_model_coordinates_db_code 1CF5
28144_chem_comp.pdbx_subcomponent_list ?
28145_chem_comp.pdbx_processing_site RCSB
28146#
28147loop_
28148_chem_comp_atom.comp_id
28149_chem_comp_atom.atom_id
28150_chem_comp_atom.alt_atom_id
28151_chem_comp_atom.type_symbol
28152_chem_comp_atom.charge
28153_chem_comp_atom.pdbx_align
28154_chem_comp_atom.pdbx_aromatic_flag
28155_chem_comp_atom.pdbx_leaving_atom_flag
28156_chem_comp_atom.pdbx_stereo_config
28157_chem_comp_atom.model_Cartn_x
28158_chem_comp_atom.model_Cartn_y
28159_chem_comp_atom.model_Cartn_z
28160_chem_comp_atom.pdbx_model_Cartn_x_ideal
28161_chem_comp_atom.pdbx_model_Cartn_y_ideal
28162_chem_comp_atom.pdbx_model_Cartn_z_ideal
28163_chem_comp_atom.pdbx_component_atom_id
28164_chem_comp_atom.pdbx_component_comp_id
28165_chem_comp_atom.pdbx_ordinal
28166BMA C1 C1 C 0 1 N N R 27.913 -0.014 -0.918 -1.442 -0.578 -0.504 C1 BMA 1
28167BMA C2 C2 C 0 1 N N S 28.289 1.181 -0.018 -0.493 -0.194 -1.642 C2 BMA 2
28168BMA C3 C3 C 0 1 N N S 29.844 1.264 -0.063 0.945 -0.515 -1.223 C3 BMA 3
28169BMA C4 C4 C 0 1 N N S 30.565 -0.137 -0.527 1.227 0.168 0.119 C4 BMA 4
28170BMA C5 C5 C 0 1 N N R 29.687 -1.504 -0.194 0.149 -0.244 1.124 C5 BMA 5
28171BMA C6 C6 C 0 1 N N N 29.877 -2.207 1.231 0.442 0.405 2.478 C6 BMA 6
28172BMA O1 O1 O 0 1 N Y N 26.518 -0.013 -1.109 -2.789 -0.311 -0.899 O1 BMA 7
28173BMA O2 O2 O 0 1 N N N 27.730 1.125 1.374 -0.614 1.202 -1.915 O2 BMA 8
28174BMA O3 O3 O 0 1 N N N 30.418 1.690 1.173 1.853 -0.027 -2.213 O3 BMA 9
28175BMA O4 O4 O 0 1 N N N 30.854 -0.128 -1.954 2.510 -0.235 0.601 O4 BMA 10
28176BMA O5 O5 O 0 1 N N N 28.253 -1.252 -0.293 -1.130 0.181 0.661 O5 BMA 11
28177BMA O6 O6 O 0 1 N N N 30.472 -3.557 1.147 -0.561 0.018 3.419 O6 BMA 12
28178BMA H1 H1 H 0 1 N N N 28.466 0.085 -1.880 -1.333 -1.640 -0.284 H1 BMA 13
28179BMA H2 H2 H 0 1 N N N 27.818 2.114 -0.405 -0.748 -0.763 -2.537 H2 BMA 14
28180BMA H3 H3 H 0 1 N N N 30.043 2.037 -0.841 1.063 -1.593 -1.118 H3 BMA 15
28181BMA H4 H4 H 0 1 N N N 31.501 -0.179 0.077 1.211 1.250 -0.011 H4 BMA 16
28182BMA H5 H5 H 0 1 N N N 30.101 -2.195 -0.964 0.152 -1.328 1.234 H5 BMA 17
28183BMA H61 1H6 H 0 1 N N N 30.469 -1.556 1.916 0.439 1.489 2.369 H61 BMA 18
28184BMA H62 2H6 H 0 1 N N N 28.912 -2.234 1.789 1.418 0.078 2.835 H62 BMA 19
28185BMA HO1 HO1 H 0 1 N Y N 26.286 -0.749 -1.663 -3.354 -0.570 -0.159 HO1 BMA 20
28186BMA HO2 HO2 H 0 1 N Y N 27.961 1.861 1.928 -1.534 1.360 -2.167 HO2 BMA 21
28187BMA HO3 HO3 H 0 1 N Y N 31.366 1.740 1.145 1.630 -0.474 -3.041 HO3 BMA 22
28188BMA HO4 HO4 H 0 1 N Y N 31.271 -0.938 -2.222 3.157 0.035 -0.064 HO4 BMA 23
28189BMA HO6 HO6 H 0 1 N Y N 30.584 -3.974 1.992 -0.340 0.447 4.256 HO6 BMA 24
28190#
28191loop_
28192_chem_comp_bond.comp_id
28193_chem_comp_bond.atom_id_1
28194_chem_comp_bond.atom_id_2
28195_chem_comp_bond.value_order
28196_chem_comp_bond.pdbx_aromatic_flag
28197_chem_comp_bond.pdbx_stereo_config
28198_chem_comp_bond.pdbx_ordinal
28199BMA C1 C2 SING N N 1
28200BMA C1 O1 SING N N 2
28201BMA C1 O5 SING N N 3
28202BMA C1 H1 SING N N 4
28203BMA C2 C3 SING N N 5
28204BMA C2 O2 SING N N 6
28205BMA C2 H2 SING N N 7
28206BMA C3 C4 SING N N 8
28207BMA C3 O3 SING N N 9
28208BMA C3 H3 SING N N 10
28209BMA C4 C5 SING N N 11
28210BMA C4 O4 SING N N 12
28211BMA C4 H4 SING N N 13
28212BMA C5 C6 SING N N 14
28213BMA C5 O5 SING N N 15
28214BMA C5 H5 SING N N 16
28215BMA C6 O6 SING N N 17
28216BMA C6 H61 SING N N 18
28217BMA C6 H62 SING N N 19
28218BMA O1 HO1 SING N N 20
28219BMA O2 HO2 SING N N 21
28220BMA O3 HO3 SING N N 22
28221BMA O4 HO4 SING N N 23
28222BMA O6 HO6 SING N N 24
28223#
28224loop_
28225_pdbx_chem_comp_descriptor.comp_id
28226_pdbx_chem_comp_descriptor.type
28227_pdbx_chem_comp_descriptor.program
28228_pdbx_chem_comp_descriptor.program_version
28229_pdbx_chem_comp_descriptor.descriptor
28230BMA SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
28231BMA SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"
28232BMA SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
28233BMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O"
28234BMA SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
28235BMA InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1"
28236BMA InChIKey InChI 1.03 WQZGKKKJIJFFOK-RWOPYEJCSA-N
28237#
28238loop_
28239_pdbx_chem_comp_identifier.comp_id
28240_pdbx_chem_comp_identifier.type
28241_pdbx_chem_comp_identifier.program
28242_pdbx_chem_comp_identifier.program_version
28243_pdbx_chem_comp_identifier.identifier
28244BMA "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-mannopyranose
28245BMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
28246BMA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpb
28247BMA "COMMON NAME" GMML 1.0 b-D-mannopyranose
28248BMA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Manp
28249BMA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Man
28250#
28251loop_
28252_pdbx_chem_comp_feature.comp_id
28253_pdbx_chem_comp_feature.source
28254_pdbx_chem_comp_feature.type
28255_pdbx_chem_comp_feature.value
28256BMA PDB "CARBOHYDRATE ISOMER" D
28257BMA PDB "CARBOHYDRATE RING" pyranose
28258BMA PDB "CARBOHYDRATE ANOMER" beta
28259#
28260loop_
28261_pdbx_chem_comp_audit.comp_id
28262_pdbx_chem_comp_audit.action_type
28263_pdbx_chem_comp_audit.date
28264_pdbx_chem_comp_audit.processing_site
28265BMA "Create component" 1999-07-08 RCSB
28266BMA "Modify descriptor" 2011-06-04 RCSB
28267BMA "Other modification" 2019-08-12 RCSB
28268BMA "Other modification" 2019-12-19 RCSB
28269#
28270
28271
28272data_LYZ
28273#
28274_chem_comp.id LYZ
28275_chem_comp.name 5-HYDROXYLYSINE
28276_chem_comp.type "L-PEPTIDE LINKING"
28277_chem_comp.pdbx_type ATOMP
28278_chem_comp.formula "C6 H14 N2 O3"
28279_chem_comp.mon_nstd_parent_comp_id LYS
28280_chem_comp.pdbx_synonyms ?
28281_chem_comp.pdbx_formal_charge 0
28282_chem_comp.pdbx_initial_date 1999-07-08
28283_chem_comp.pdbx_modified_date 2011-06-04
28284_chem_comp.pdbx_ambiguous_flag N
28285_chem_comp.pdbx_release_status REL
28286_chem_comp.pdbx_replaced_by ?
28287_chem_comp.pdbx_replaces ?
28288_chem_comp.formula_weight 162.187
28289_chem_comp.one_letter_code K
28290_chem_comp.three_letter_code LYZ
28291_chem_comp.pdbx_model_coordinates_details ?
28292_chem_comp.pdbx_model_coordinates_missing_flag N
28293_chem_comp.pdbx_ideal_coordinates_details ?
28294_chem_comp.pdbx_ideal_coordinates_missing_flag N
28295_chem_comp.pdbx_model_coordinates_db_code 1QGW
28296_chem_comp.pdbx_subcomponent_list ?
28297_chem_comp.pdbx_processing_site RCSB
28298#
28299loop_
28300_chem_comp_atom.comp_id
28301_chem_comp_atom.atom_id
28302_chem_comp_atom.alt_atom_id
28303_chem_comp_atom.type_symbol
28304_chem_comp_atom.charge
28305_chem_comp_atom.pdbx_align
28306_chem_comp_atom.pdbx_aromatic_flag
28307_chem_comp_atom.pdbx_leaving_atom_flag
28308_chem_comp_atom.pdbx_stereo_config
28309_chem_comp_atom.model_Cartn_x
28310_chem_comp_atom.model_Cartn_y
28311_chem_comp_atom.model_Cartn_z
28312_chem_comp_atom.pdbx_model_Cartn_x_ideal
28313_chem_comp_atom.pdbx_model_Cartn_y_ideal
28314_chem_comp_atom.pdbx_model_Cartn_z_ideal
28315_chem_comp_atom.pdbx_component_atom_id
28316_chem_comp_atom.pdbx_component_comp_id
28317_chem_comp_atom.pdbx_ordinal
28318LYZ N N N 0 1 N N N 17.961 47.415 21.951 -1.859 0.261 -1.666 N LYZ 1
28319LYZ CA CA C 0 1 N N S 16.666 47.930 22.340 -0.411 0.504 -1.613 CA LYZ 2
28320LYZ C C C 0 1 N N N 15.596 47.795 21.264 0.237 -0.061 -2.849 C LYZ 3
28321LYZ O O O 0 1 N N N 14.487 48.310 21.421 -0.243 -1.025 -3.397 O LYZ 4
28322LYZ CB CB C 0 1 N N N 16.752 49.385 22.839 0.174 -0.172 -0.373 CB LYZ 5
28323LYZ CG CG C 0 1 N N N 17.680 49.561 24.034 -0.485 0.402 0.881 CG LYZ 6
28324LYZ CD CD C 0 1 N N R 18.168 50.988 24.182 0.100 -0.275 2.121 CD LYZ 7
28325LYZ CE CE C 0 1 N N N 19.047 51.131 25.418 -0.558 0.300 3.376 CE LYZ 8
28326LYZ NZ NZ N 0 1 N N N 19.374 52.580 25.620 0.003 -0.350 4.567 NZ LYZ 9
28327LYZ OH OH O 0 1 N N N 16.932 51.595 24.631 1.509 -0.038 2.173 OH LYZ 10
28328LYZ OXT OXT O 0 1 N Y N 15.840 47.022 20.208 1.350 0.504 -3.342 OXT LYZ 11
28329LYZ H H H 0 1 N N N 18.677 47.505 22.671 -2.236 0.561 -0.779 H LYZ 12
28330LYZ H2 HN2 H 0 1 N Y N 18.271 47.847 21.081 -1.984 -0.738 -1.711 H2 LYZ 13
28331LYZ HA HA H 0 1 N N N 16.343 47.280 23.186 -0.225 1.577 -1.564 HA LYZ 14
28332LYZ HB2 1HB H 0 1 N N N 17.041 50.071 22.009 1.248 0.007 -0.334 HB2 LYZ 15
28333LYZ HB3 2HB H 0 1 N N N 15.736 49.786 23.064 -0.012 -1.245 -0.422 HB3 LYZ 16
28334LYZ HG2 1HG H 0 1 N N N 17.198 49.201 24.973 -1.559 0.222 0.842 HG2 LYZ 17
28335LYZ HG3 2HG H 0 1 N N N 18.535 48.846 23.987 -0.298 1.475 0.931 HG3 LYZ 18
28336LYZ HD HD H 0 1 N N N 18.697 51.367 23.276 -0.086 -1.347 2.072 HD LYZ 19
28337LYZ HE2 1HE H 0 1 N N N 18.585 50.669 26.322 -1.633 0.119 3.337 HE2 LYZ 20
28338LYZ HE3 2HE H 0 1 N N N 19.960 50.493 25.365 -0.372 1.372 3.426 HE3 LYZ 21
28339LYZ HZ1 1HZ H 0 1 N N N 19.962 52.675 26.447 -0.457 0.058 5.366 HZ1 LYZ 22
28340LYZ HZ2 2HZ H 0 1 N N N 18.538 53.163 25.667 -0.280 -1.317 4.531 HZ2 LYZ 23
28341LYZ HH HO H 0 1 N N N 17.237 52.489 24.723 1.630 0.920 2.215 HH LYZ 24
28342LYZ HXT HXT H 0 1 N Y N 15.172 46.937 19.537 1.767 0.140 -4.135 HXT LYZ 25
28343#
28344loop_
28345_chem_comp_bond.comp_id
28346_chem_comp_bond.atom_id_1
28347_chem_comp_bond.atom_id_2
28348_chem_comp_bond.value_order
28349_chem_comp_bond.pdbx_aromatic_flag
28350_chem_comp_bond.pdbx_stereo_config
28351_chem_comp_bond.pdbx_ordinal
28352LYZ N CA SING N N 1
28353LYZ N H SING N N 2
28354LYZ N H2 SING N N 3
28355LYZ CA C SING N N 4
28356LYZ CA CB SING N N 5
28357LYZ CA HA SING N N 6
28358LYZ C O DOUB N N 7
28359LYZ C OXT SING N N 8
28360LYZ CB CG SING N N 9
28361LYZ CB HB2 SING N N 10
28362LYZ CB HB3 SING N N 11
28363LYZ CG CD SING N N 12
28364LYZ CG HG2 SING N N 13
28365LYZ CG HG3 SING N N 14
28366LYZ CD CE SING N N 15
28367LYZ CD OH SING N N 16
28368LYZ CD HD SING N N 17
28369LYZ CE NZ SING N N 18
28370LYZ CE HE2 SING N N 19
28371LYZ CE HE3 SING N N 20
28372LYZ NZ HZ1 SING N N 21
28373LYZ NZ HZ2 SING N N 22
28374LYZ OH HH SING N N 23
28375LYZ OXT HXT SING N N 24
28376#
28377loop_
28378_pdbx_chem_comp_descriptor.comp_id
28379_pdbx_chem_comp_descriptor.type
28380_pdbx_chem_comp_descriptor.program
28381_pdbx_chem_comp_descriptor.program_version
28382_pdbx_chem_comp_descriptor.descriptor
28383LYZ SMILES ACDLabs 10.04 "O=C(O)C(N)CCC(O)CN"
28384LYZ SMILES_CANONICAL CACTVS 3.341 "NC[C@H](O)CC[C@H](N)C(O)=O"
28385LYZ SMILES CACTVS 3.341 "NC[CH](O)CC[CH](N)C(O)=O"
28386LYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)[C@H](CN)O"
28387LYZ SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)C(CN)O"
28388LYZ InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1"
28389LYZ InChIKey InChI 1.03 YSMODUONRAFBET-UHNVWZDZSA-N
28390#
28391loop_
28392_pdbx_chem_comp_identifier.comp_id
28393_pdbx_chem_comp_identifier.type
28394_pdbx_chem_comp_identifier.program
28395_pdbx_chem_comp_identifier.program_version
28396_pdbx_chem_comp_identifier.identifier
28397LYZ "SYSTEMATIC NAME" ACDLabs 10.04 "(5R)-5-hydroxy-L-lysine"
28398LYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,5R)-2,6-diamino-5-hydroxy-hexanoic acid"
28399#
28400loop_
28401_pdbx_chem_comp_audit.comp_id
28402_pdbx_chem_comp_audit.action_type
28403_pdbx_chem_comp_audit.date
28404_pdbx_chem_comp_audit.processing_site
28405LYZ "Create component" 1999-07-08 RCSB
28406LYZ "Modify descriptor" 2011-06-04 RCSB
28407#
28408
28409
28410data_FUB
28411#
28412_chem_comp.id FUB
28413_chem_comp.name beta-L-arabinofuranose
28414_chem_comp.type "L-saccharide, beta linking"
28415_chem_comp.pdbx_type ATOMS
28416_chem_comp.formula "C5 H10 O5"
28417_chem_comp.mon_nstd_parent_comp_id ?
28418_chem_comp.pdbx_synonyms ?
28419_chem_comp.pdbx_formal_charge 0
28420_chem_comp.pdbx_initial_date 2008-05-27
28421_chem_comp.pdbx_modified_date 2019-12-09
28422_chem_comp.pdbx_ambiguous_flag N
28423_chem_comp.pdbx_release_status REL
28424_chem_comp.pdbx_replaced_by ?
28425_chem_comp.pdbx_replaces ?
28426_chem_comp.formula_weight 150.130
28427_chem_comp.one_letter_code ?
28428_chem_comp.three_letter_code FUB
28429_chem_comp.pdbx_model_coordinates_details ?
28430_chem_comp.pdbx_model_coordinates_missing_flag N
28431_chem_comp.pdbx_ideal_coordinates_details Corina
28432_chem_comp.pdbx_ideal_coordinates_missing_flag N
28433_chem_comp.pdbx_model_coordinates_db_code 3D61
28434_chem_comp.pdbx_subcomponent_list ?
28435_chem_comp.pdbx_processing_site PDBJ
28436#
28437loop_
28438_chem_comp_atom.comp_id
28439_chem_comp_atom.atom_id
28440_chem_comp_atom.alt_atom_id
28441_chem_comp_atom.type_symbol
28442_chem_comp_atom.charge
28443_chem_comp_atom.pdbx_align
28444_chem_comp_atom.pdbx_aromatic_flag
28445_chem_comp_atom.pdbx_leaving_atom_flag
28446_chem_comp_atom.pdbx_stereo_config
28447_chem_comp_atom.model_Cartn_x
28448_chem_comp_atom.model_Cartn_y
28449_chem_comp_atom.model_Cartn_z
28450_chem_comp_atom.pdbx_model_Cartn_x_ideal
28451_chem_comp_atom.pdbx_model_Cartn_y_ideal
28452_chem_comp_atom.pdbx_model_Cartn_z_ideal
28453_chem_comp_atom.pdbx_component_atom_id
28454_chem_comp_atom.pdbx_component_comp_id
28455_chem_comp_atom.pdbx_ordinal
28456FUB "O5'" "O5'" O 0 1 N N N -16.903 3.877 3.549 -3.112 -0.967 0.123 "O5'" FUB 1
28457FUB "C5'" "C5'" C 0 1 N N N -17.789 3.826 2.406 -2.211 0.040 0.589 "C5'" FUB 2
28458FUB "C4'" "C4'" C 0 1 N N S -17.236 2.907 1.309 -0.981 0.084 -0.319 "C4'" FUB 3
28459FUB "O4'" "O4'" O 0 1 N N N -17.249 1.493 1.648 -0.221 -1.138 -0.196 "O4'" FUB 4
28460FUB "C3'" "C3'" C 0 1 N N R -15.796 3.259 0.914 -0.014 1.198 0.139 "C3'" FUB 5
28461FUB "O3'" "O3'" O 0 1 N N N -15.777 4.273 -0.096 -0.194 2.375 -0.652 "O3'" FUB 6
28462FUB "C2'" "C2'" C 0 1 N N R -15.258 1.938 0.458 1.390 0.596 -0.094 "C2'" FUB 7
28463FUB "O2'" "O2'" O 0 1 N N N -13.817 1.854 0.553 2.105 0.500 1.140 "O2'" FUB 8
28464FUB "C1'" "C1'" C 0 1 N N S -15.917 0.978 1.397 1.105 -0.811 -0.666 "C1'" FUB 9
28465FUB "O1'" "O1'" O 0 1 N Y N -15.281 0.848 2.676 2.056 -1.753 -0.166 "O1'" FUB 10
28466FUB "HO5'" "HO5'" H 0 0 N Y N -16.001 3.888 3.251 -3.916 -1.051 0.652 "HO5'" FUB 11
28467FUB "H5'" "H5'" H 0 1 N N N -18.767 3.441 2.732 -2.710 1.009 0.572 "H5'" FUB 12
28468FUB "H5'A" "H5'A" H 0 0 N N N -17.882 4.842 1.994 -1.903 -0.192 1.608 "H5'A" FUB 13
28469FUB "H4'" "H4'" H 0 1 N N N -17.927 3.082 0.471 -1.280 0.242 -1.356 "H4'" FUB 14
28470FUB "H3'" "H3'" H 0 1 N N N -15.188 3.692 1.722 -0.163 1.422 1.195 "H3'" FUB 15
28471FUB "HO3'" "HO3'" H 0 0 N Y N -15.773 5.130 0.315 0.388 3.106 -0.407 "HO3'" FUB 16
28472FUB "H2'" "H2'" H 0 1 N N N -15.467 1.744 -0.604 1.949 1.196 -0.812 "H2'" FUB 17
28473FUB "HO2'" "HO2'" H 0 0 N Y N -13.442 1.836 -0.320 2.993 0.128 1.052 "HO2'" FUB 18
28474FUB "H1'" "H1'" H 0 1 N N N -15.879 -0.012 0.919 1.127 -0.789 -1.755 "H1'" FUB 19
28475FUB "HO1'" "HO1'" H 0 0 N Y N -14.339 0.819 2.560 1.926 -2.654 -0.492 "HO1'" FUB 20
28476#
28477loop_
28478_chem_comp_bond.comp_id
28479_chem_comp_bond.atom_id_1
28480_chem_comp_bond.atom_id_2
28481_chem_comp_bond.value_order
28482_chem_comp_bond.pdbx_aromatic_flag
28483_chem_comp_bond.pdbx_stereo_config
28484_chem_comp_bond.pdbx_ordinal
28485FUB "C5'" "O5'" SING N N 1
28486FUB "O5'" "HO5'" SING N N 2
28487FUB "C4'" "C5'" SING N N 3
28488FUB "C5'" "H5'" SING N N 4
28489FUB "C5'" "H5'A" SING N N 5
28490FUB "C3'" "C4'" SING N N 6
28491FUB "C4'" "O4'" SING N N 7
28492FUB "C4'" "H4'" SING N N 8
28493FUB "C1'" "O4'" SING N N 9
28494FUB "O3'" "C3'" SING N N 10
28495FUB "C2'" "C3'" SING N N 11
28496FUB "C3'" "H3'" SING N N 12
28497FUB "O3'" "HO3'" SING N N 13
28498FUB "C2'" "O2'" SING N N 14
28499FUB "C2'" "C1'" SING N N 15
28500FUB "C2'" "H2'" SING N N 16
28501FUB "O2'" "HO2'" SING N N 17
28502FUB "C1'" "O1'" SING N N 18
28503FUB "C1'" "H1'" SING N N 19
28504FUB "O1'" "HO1'" SING N N 20
28505#
28506loop_
28507_pdbx_chem_comp_descriptor.comp_id
28508_pdbx_chem_comp_descriptor.type
28509_pdbx_chem_comp_descriptor.program
28510_pdbx_chem_comp_descriptor.program_version
28511_pdbx_chem_comp_descriptor.descriptor
28512FUB SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
28513FUB SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O"
28514FUB SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
28515FUB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O"
28516FUB SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
28517FUB InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1"
28518FUB InChIKey InChI 1.03 HMFHBZSHGGEWLO-KLVWXMOXSA-N
28519#
28520loop_
28521_pdbx_chem_comp_identifier.comp_id
28522_pdbx_chem_comp_identifier.type
28523_pdbx_chem_comp_identifier.program
28524_pdbx_chem_comp_identifier.program_version
28525_pdbx_chem_comp_identifier.identifier
28526FUB "SYSTEMATIC NAME" ACDLabs 10.04 beta-L-arabinofuranose
28527FUB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol"
28528FUB "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LArafb
28529FUB "COMMON NAME" GMML 1.0 b-L-arabinofuranose
28530FUB "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Araf
28531FUB "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
28532#
28533loop_
28534_pdbx_chem_comp_feature.comp_id
28535_pdbx_chem_comp_feature.source
28536_pdbx_chem_comp_feature.type
28537_pdbx_chem_comp_feature.value
28538FUB PDB "CARBOHYDRATE ISOMER" L
28539FUB PDB "CARBOHYDRATE RING" furanose
28540FUB PDB "CARBOHYDRATE ANOMER" beta
28541#
28542loop_
28543_pdbx_chem_comp_audit.comp_id
28544_pdbx_chem_comp_audit.action_type
28545_pdbx_chem_comp_audit.date
28546_pdbx_chem_comp_audit.processing_site
28547FUB "Create component" 2008-05-27 PDBJ
28548FUB "Modify descriptor" 2011-06-04 RCSB
28549FUB "Other modification" 2019-08-12 RCSB
28550FUB "Other modification" 2019-12-19 RCSB
28551#
28552
28553
28554data_PCA
28555#
28556_chem_comp.id PCA
28557_chem_comp.name "PYROGLUTAMIC ACID"
28558_chem_comp.type "L-PEPTIDE LINKING"
28559_chem_comp.pdbx_type ATOMP
28560_chem_comp.formula "C5 H7 N O3"
28561_chem_comp.mon_nstd_parent_comp_id GLN
28562_chem_comp.pdbx_synonyms ?
28563_chem_comp.pdbx_formal_charge 0
28564_chem_comp.pdbx_initial_date 1999-07-08
28565_chem_comp.pdbx_modified_date 2019-11-14
28566_chem_comp.pdbx_ambiguous_flag N
28567_chem_comp.pdbx_release_status REL
28568_chem_comp.pdbx_replaced_by ?
28569_chem_comp.pdbx_replaces PCC
28570_chem_comp.formula_weight 129.114
28571_chem_comp.one_letter_code Q
28572_chem_comp.three_letter_code PCA
28573_chem_comp.pdbx_model_coordinates_details ?
28574_chem_comp.pdbx_model_coordinates_missing_flag N
28575_chem_comp.pdbx_ideal_coordinates_details ?
28576_chem_comp.pdbx_ideal_coordinates_missing_flag N
28577_chem_comp.pdbx_model_coordinates_db_code ?
28578_chem_comp.pdbx_subcomponent_list ?
28579_chem_comp.pdbx_processing_site RCSB
28580#
28581loop_
28582_chem_comp_atom.comp_id
28583_chem_comp_atom.atom_id
28584_chem_comp_atom.alt_atom_id
28585_chem_comp_atom.type_symbol
28586_chem_comp_atom.charge
28587_chem_comp_atom.pdbx_align
28588_chem_comp_atom.pdbx_aromatic_flag
28589_chem_comp_atom.pdbx_leaving_atom_flag
28590_chem_comp_atom.pdbx_stereo_config
28591_chem_comp_atom.model_Cartn_x
28592_chem_comp_atom.model_Cartn_y
28593_chem_comp_atom.model_Cartn_z
28594_chem_comp_atom.pdbx_model_Cartn_x_ideal
28595_chem_comp_atom.pdbx_model_Cartn_y_ideal
28596_chem_comp_atom.pdbx_model_Cartn_z_ideal
28597_chem_comp_atom.pdbx_component_atom_id
28598_chem_comp_atom.pdbx_component_comp_id
28599_chem_comp_atom.pdbx_ordinal
28600PCA N N N 0 1 N N N 38.821 57.719 67.990 0.713 0.531 -0.633 N PCA 1
28601PCA CA CA C 0 1 N N S 38.455 58.883 67.183 -0.328 0.539 0.400 CA PCA 2
28602PCA CB CB C 0 1 N N N 37.375 59.639 67.947 -1.455 -0.368 -0.140 CB PCA 3
28603PCA CG CG C 0 1 N N N 37.746 59.312 69.375 -1.232 -0.272 -1.667 CG PCA 4
28604PCA CD CD C 0 1 N N N 38.398 57.930 69.250 0.231 0.082 -1.807 CD PCA 5
28605PCA OE OE O 0 1 N N N 38.575 57.133 70.197 0.876 -0.019 -2.829 OE PCA 6
28606PCA C C C 0 1 N N N 39.640 59.813 66.967 0.214 -0.015 1.691 C PCA 7
28607PCA O O O 0 1 N N N 40.560 59.863 67.790 1.122 -0.812 1.672 O PCA 8
28608PCA OXT OXT O 0 1 N Y N 39.626 60.540 65.853 -0.311 0.374 2.863 OXT PCA 9
28609PCA H HN H 0 1 N N N 39.309 56.868 67.709 1.631 0.810 -0.489 H PCA 10
28610PCA HA HA H 0 1 N N N 38.103 58.540 66.181 -0.700 1.552 0.552 HA PCA 11
28611PCA HB2 1HB H 0 1 N N N 37.293 60.725 67.710 -1.331 -1.393 0.208 HB2 PCA 12
28612PCA HB3 2HB H 0 1 N N N 36.325 59.396 67.657 -2.435 0.019 0.136 HB3 PCA 13
28613PCA HG2 1HG H 0 1 N N N 38.375 60.080 69.881 -1.439 -1.230 -2.144 HG2 PCA 14
28614PCA HG3 2HG H 0 1 N N N 36.900 59.365 70.100 -1.857 0.511 -2.095 HG3 PCA 15
28615PCA HXT HXT H 0 1 N Y N 40.365 61.120 65.718 0.036 0.018 3.692 HXT PCA 16
28616#
28617loop_
28618_chem_comp_bond.comp_id
28619_chem_comp_bond.atom_id_1
28620_chem_comp_bond.atom_id_2
28621_chem_comp_bond.value_order
28622_chem_comp_bond.pdbx_aromatic_flag
28623_chem_comp_bond.pdbx_stereo_config
28624_chem_comp_bond.pdbx_ordinal
28625PCA N CA SING N N 1
28626PCA N CD SING N N 2
28627PCA N H SING N N 3
28628PCA CA CB SING N N 4
28629PCA CA C SING N N 5
28630PCA CA HA SING N N 6
28631PCA CB CG SING N N 7
28632PCA CB HB2 SING N N 8
28633PCA CB HB3 SING N N 9
28634PCA CG CD SING N N 10
28635PCA CG HG2 SING N N 11
28636PCA CG HG3 SING N N 12
28637PCA CD OE DOUB N N 13
28638PCA C O DOUB N N 14
28639PCA C OXT SING N N 15
28640PCA OXT HXT SING N N 16
28641#
28642loop_
28643_pdbx_chem_comp_descriptor.comp_id
28644_pdbx_chem_comp_descriptor.type
28645_pdbx_chem_comp_descriptor.program
28646_pdbx_chem_comp_descriptor.program_version
28647_pdbx_chem_comp_descriptor.descriptor
28648PCA SMILES ACDLabs 10.04 "O=C(O)C1NC(=O)CC1"
28649PCA SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1CCC(=O)N1"
28650PCA SMILES CACTVS 3.341 "OC(=O)[CH]1CCC(=O)N1"
28651PCA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC(=O)N[C@@H]1C(=O)O"
28652PCA SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(=O)NC1C(=O)O"
28653PCA InChI InChI 1.03 "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1"
28654PCA InChIKey InChI 1.03 ODHCTXKNWHHXJC-VKHMYHEASA-N
28655#
28656loop_
28657_pdbx_chem_comp_identifier.comp_id
28658_pdbx_chem_comp_identifier.type
28659_pdbx_chem_comp_identifier.program
28660_pdbx_chem_comp_identifier.program_version
28661_pdbx_chem_comp_identifier.identifier
28662PCA "SYSTEMATIC NAME" ACDLabs 10.04 5-oxo-L-proline
28663PCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-oxopyrrolidine-2-carboxylic acid"
28664#
28665loop_
28666_pdbx_chem_comp_audit.comp_id
28667_pdbx_chem_comp_audit.action_type
28668_pdbx_chem_comp_audit.date
28669_pdbx_chem_comp_audit.processing_site
28670PCA "Create component" 1999-07-08 RCSB
28671PCA "Modify descriptor" 2011-06-04 RCSB
28672PCA "Modify parent residue" 2019-11-14 RCSB
28673#
28674
28675
28676data_3D1
28677#
28678_chem_comp.id 3D1
28679_chem_comp.name "(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol"
28680_chem_comp.type NON-POLYMER
28681_chem_comp.pdbx_type HETAIN
28682_chem_comp.formula "C10 H13 N5 O3"
28683_chem_comp.mon_nstd_parent_comp_id ?
28684_chem_comp.pdbx_synonyms "2'-DEOXYADENOSINE"
28685_chem_comp.pdbx_formal_charge 0
28686_chem_comp.pdbx_initial_date 2004-02-16
28687_chem_comp.pdbx_modified_date 2011-06-04
28688_chem_comp.pdbx_ambiguous_flag N
28689_chem_comp.pdbx_release_status REL
28690_chem_comp.pdbx_replaced_by ?
28691_chem_comp.pdbx_replaces ?
28692_chem_comp.formula_weight 251.242
28693_chem_comp.one_letter_code ?
28694_chem_comp.three_letter_code 3D1
28695_chem_comp.pdbx_model_coordinates_details ?
28696_chem_comp.pdbx_model_coordinates_missing_flag N
28697_chem_comp.pdbx_ideal_coordinates_details Corina
28698_chem_comp.pdbx_ideal_coordinates_missing_flag N
28699_chem_comp.pdbx_model_coordinates_db_code 1S2G
28700_chem_comp.pdbx_subcomponent_list ?
28701_chem_comp.pdbx_processing_site RCSB
28702#
28703loop_
28704_chem_comp_atom.comp_id
28705_chem_comp_atom.atom_id
28706_chem_comp_atom.alt_atom_id
28707_chem_comp_atom.type_symbol
28708_chem_comp_atom.charge
28709_chem_comp_atom.pdbx_align
28710_chem_comp_atom.pdbx_aromatic_flag
28711_chem_comp_atom.pdbx_leaving_atom_flag
28712_chem_comp_atom.pdbx_stereo_config
28713_chem_comp_atom.model_Cartn_x
28714_chem_comp_atom.model_Cartn_y
28715_chem_comp_atom.model_Cartn_z
28716_chem_comp_atom.pdbx_model_Cartn_x_ideal
28717_chem_comp_atom.pdbx_model_Cartn_y_ideal
28718_chem_comp_atom.pdbx_model_Cartn_z_ideal
28719_chem_comp_atom.pdbx_component_atom_id
28720_chem_comp_atom.pdbx_component_comp_id
28721_chem_comp_atom.pdbx_ordinal
287223D1 "O5'" "O5'" O 0 1 N N N -1.376 -10.273 -22.038 4.569 1.772 1.047 "O5'" 3D1 1
287233D1 "C5'" "C5'" C 0 1 N N N -2.028 -9.017 -22.262 4.217 0.988 -0.094 "C5'" 3D1 2
287243D1 "C4'" "C4'" C 0 1 N N R -2.338 -8.253 -20.946 3.184 -0.067 0.310 "C4'" 3D1 3
287253D1 "O4'" "O4'" O 0 1 N N N -1.147 -7.957 -20.184 1.940 0.560 0.689 "O4'" 3D1 4
287263D1 "C1'" "C1'" C 0 1 N N R -0.721 -6.618 -20.530 0.912 -0.437 0.559 "C1'" 3D1 5
287273D1 N9 N9 N 0 1 Y N N 0.371 -6.662 -21.829 -0.339 0.191 0.126 N9 3D1 6
287283D1 C4 C4 C 0 1 Y N N 0.788 -5.643 -22.680 -1.604 -0.302 0.319 C4 3D1 7
287293D1 N3 N3 N 0 1 Y N N 0.397 -4.324 -22.647 -2.110 -1.388 0.893 N3 3D1 8
287303D1 C2 C2 C 0 1 Y N N 0.994 -3.586 -23.634 -3.411 -1.589 0.920 C2 3D1 9
287313D1 N1 N1 N 0 1 Y N N 1.887 -4.047 -24.579 -4.271 -0.738 0.389 N1 3D1 10
287323D1 C6 C6 C 0 1 Y N N 2.255 -5.410 -24.567 -3.858 0.376 -0.206 C6 3D1 11
287333D1 N6 N6 N 0 1 N N N 3.102 -5.949 -25.431 -4.766 1.261 -0.761 N6 3D1 12
287343D1 C5 C5 C 0 1 Y N N 1.698 -6.248 -23.590 -2.477 0.634 -0.261 C5 3D1 13
287353D1 N7 N7 N 0 1 Y N N 1.898 -7.611 -23.368 -1.714 1.631 -0.768 N7 3D1 14
287363D1 C8 C8 C 0 1 Y N N 1.121 -7.799 -22.352 -0.459 1.377 -0.537 C8 3D1 15
287373D1 "C2'" "C2'" C 0 1 N N N -1.945 -5.876 -21.032 1.386 -1.447 -0.503 "C2'" 3D1 16
287383D1 "C3'" "C3'" C 0 1 N N S -3.006 -6.915 -21.302 2.793 -0.943 -0.907 "C3'" 3D1 17
287393D1 "O3'" "O3'" O 0 1 N N N -4.146 -6.607 -20.480 3.701 -2.035 -1.062 "O3'" 3D1 18
287403D1 "H5'" "H5'" H 0 1 N N N -1.232 -10.708 -22.870 5.221 2.462 0.863 "H5'" 3D1 19
287413D1 "H5'1" "H5'1" H 0 0 N N N -1.368 -8.390 -22.879 3.793 1.634 -0.863 "H5'1" 3D1 20
287423D1 "H5'2" "H5'2" H 0 0 N N N -2.987 -9.225 -22.759 5.107 0.494 -0.485 "H5'2" 3D1 21
287433D1 "H4'" "H4'" H 0 1 N N N -2.989 -8.897 -20.337 3.567 -0.684 1.123 "H4'" 3D1 22
287443D1 "H1'" "H1'" H 0 1 N N N -0.253 -6.146 -19.654 0.762 -0.942 1.513 "H1'" 3D1 23
287453D1 H2 H2 H 0 1 N N N 0.740 -2.537 -23.677 -3.790 -2.482 1.395 H2 3D1 24
287463D1 HN61 HN61 H 0 0 N N N 2.642 -6.085 -26.309 -5.716 1.071 -0.717 HN61 3D1 25
287473D1 HN62 HN62 H 0 0 N N N 3.884 -5.339 -25.556 -4.452 2.070 -1.193 HN62 3D1 26
287483D1 H8 H8 H 0 1 N N N 1.029 -8.776 -21.900 0.366 2.009 -0.829 H8 3D1 27
287493D1 "H2'1" "H2'1" H 0 0 N N N -2.295 -5.159 -20.275 1.447 -2.449 -0.077 "H2'1" 3D1 28
287503D1 "H2'2" "H2'2" H 0 0 N N N -1.712 -5.306 -21.943 0.716 -1.439 -1.364 "H2'2" 3D1 29
287513D1 "H3'" "H3'" H 0 1 N N N -3.371 -6.949 -22.339 2.745 -0.345 -1.817 "H3'" 3D1 30
287523D1 H1 H1 H 0 1 N N N -3.874 -6.539 -19.572 3.497 -2.612 -1.811 H1 3D1 31
28753#
28754loop_
28755_chem_comp_bond.comp_id
28756_chem_comp_bond.atom_id_1
28757_chem_comp_bond.atom_id_2
28758_chem_comp_bond.value_order
28759_chem_comp_bond.pdbx_aromatic_flag
28760_chem_comp_bond.pdbx_stereo_config
28761_chem_comp_bond.pdbx_ordinal
287623D1 "O5'" "C5'" SING N N 1
287633D1 "O5'" "H5'" SING N N 2
287643D1 "C5'" "C4'" SING N N 3
287653D1 "C5'" "H5'1" SING N N 4
287663D1 "C5'" "H5'2" SING N N 5
287673D1 "C4'" "O4'" SING N N 6
287683D1 "C4'" "C3'" SING N N 7
287693D1 "C4'" "H4'" SING N N 8
287703D1 "O4'" "C1'" SING N N 9
287713D1 "C1'" N9 SING N N 10
287723D1 "C1'" "C2'" SING N N 11
287733D1 "C1'" "H1'" SING N N 12
287743D1 N9 C4 SING Y N 13
287753D1 N9 C8 SING Y N 14
287763D1 C4 N3 DOUB Y N 15
287773D1 C4 C5 SING Y N 16
287783D1 N3 C2 SING Y N 17
287793D1 C2 N1 DOUB Y N 18
287803D1 C2 H2 SING N N 19
287813D1 N1 C6 SING Y N 20
287823D1 C6 N6 SING N N 21
287833D1 C6 C5 DOUB Y N 22
287843D1 N6 HN61 SING N N 23
287853D1 N6 HN62 SING N N 24
287863D1 C5 N7 SING Y N 25
287873D1 N7 C8 DOUB Y N 26
287883D1 C8 H8 SING N N 27
287893D1 "C2'" "C3'" SING N N 28
287903D1 "C2'" "H2'1" SING N N 29
287913D1 "C2'" "H2'2" SING N N 30
287923D1 "C3'" "O3'" SING N N 31
287933D1 "C3'" "H3'" SING N N 32
287943D1 "O3'" H1 SING N N 33
28795#
28796loop_
28797_pdbx_chem_comp_descriptor.comp_id
28798_pdbx_chem_comp_descriptor.type
28799_pdbx_chem_comp_descriptor.program
28800_pdbx_chem_comp_descriptor.program_version
28801_pdbx_chem_comp_descriptor.descriptor
288023D1 SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N"
288033D1 SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3"
288043D1 SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3"
288053D1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N"
288063D1 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N"
288073D1 InChI InChI 1.03 "InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1"
288083D1 InChIKey InChI 1.03 OLXZPDWKRNYJJZ-RRKCRQDMSA-N
28809#
28810loop_
28811_pdbx_chem_comp_identifier.comp_id
28812_pdbx_chem_comp_identifier.type
28813_pdbx_chem_comp_identifier.program
28814_pdbx_chem_comp_identifier.program_version
28815_pdbx_chem_comp_identifier.identifier
288163D1 "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxyadenosine"
288173D1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol"
28818#
28819loop_
28820_pdbx_chem_comp_audit.comp_id
28821_pdbx_chem_comp_audit.action_type
28822_pdbx_chem_comp_audit.date
28823_pdbx_chem_comp_audit.processing_site
288243D1 "Create component" 2004-02-16 RCSB
288253D1 "Modify descriptor" 2011-06-04 RCSB
28826#
28827
28828
28829data_HIS_LEO2_DHD1
28830#
28831_chem_comp.id HIS_LEO2_DHD1
28832_chem_comp.name "L-HISTIDINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1"
28833_chem_comp.type "L-PEPTIDE LINKING"
28834_chem_comp.pdbx_type ATOMP
28835_chem_comp.formula "C6 H7 N3 O2"
28836_chem_comp.mon_nstd_parent_comp_id HIS
28837_chem_comp.pdbx_synonyms ?
28838_chem_comp.pdbx_formal_charge -2
28839_chem_comp.pdbx_initial_date 2006-12-22
28840_chem_comp.pdbx_modified_date 2008-04-15
28841_chem_comp.pdbx_ambiguous_flag N
28842_chem_comp.pdbx_release_status REL
28843_chem_comp.pdbx_replaced_by ?
28844_chem_comp.pdbx_replaces ?
28845_chem_comp.formula_weight 153.139
28846_chem_comp.one_letter_code H
28847_chem_comp.three_letter_code HIS
28848_chem_comp.pdbx_model_coordinates_details ?
28849_chem_comp.pdbx_model_coordinates_missing_flag N
28850_chem_comp.pdbx_ideal_coordinates_details Corina
28851_chem_comp.pdbx_ideal_coordinates_missing_flag N
28852_chem_comp.pdbx_model_coordinates_db_code ?
28853_chem_comp.pdbx_processing_site ?
28854#
28855loop_
28856_chem_comp_atom.comp_id
28857_chem_comp_atom.atom_id
28858_chem_comp_atom.alt_atom_id
28859_chem_comp_atom.type_symbol
28860_chem_comp_atom.charge
28861_chem_comp_atom.pdbx_align
28862_chem_comp_atom.pdbx_aromatic_flag
28863_chem_comp_atom.pdbx_leaving_atom_flag
28864_chem_comp_atom.pdbx_stereo_config
28865_chem_comp_atom.model_Cartn_x
28866_chem_comp_atom.model_Cartn_y
28867_chem_comp_atom.model_Cartn_z
28868_chem_comp_atom.pdbx_model_Cartn_x_ideal
28869_chem_comp_atom.pdbx_model_Cartn_y_ideal
28870_chem_comp_atom.pdbx_model_Cartn_z_ideal
28871_chem_comp_atom.pdbx_ordinal
28872HIS_LEO2_DHD1 N N N -1 1 N N N 33.472 42.685 -4.610 0.902 1.398 0.876 1
28873HIS_LEO2_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.095 0.016 0.415 2
28874HIS_LEO2_DHD1 C C C 0 1 N N N 33.773 42.279 -7.040 2.535 -0.185 0.020 3
28875HIS_LEO2_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 2.951 -1.306 -0.219 4
28876HIS_LEO2_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.193 -0.249 -0.792 5
28877HIS_LEO2_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -1.251 -0.169 -0.368 6
28878HIS_LEO2_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 -1.821 -0.869 0.624 7
28879HIS_LEO2_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -2.193 0.624 -0.914 8
28880HIS_LEO2_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -3.083 -0.545 0.710 9
28881HIS_LEO2_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 -3.356 0.384 -0.232 10
28882HIS_LEO2_DHD1 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 3.284 0.774 -0.062 11
28883HIS_LEO2_DHD1 H H H 0 1 N N N 33.485 42.227 -3.721 1.133 2.057 0.149 12
28884HIS_LEO2_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 0.839 -0.674 1.219 13
28885HIS_LEO2_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.387 0.498 -1.562 14
28886HIS_LEO2_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.400 -1.243 -1.189 15
28887HIS_LEO2_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -2.058 1.316 -1.732 16
28888HIS_LEO2_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -3.790 -0.950 1.418 17
28889HIS_LEO2_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 -4.215 0.805 -0.393 18
28890#
28891loop_
28892_chem_comp_bond.comp_id
28893_chem_comp_bond.atom_id_1
28894_chem_comp_bond.atom_id_2
28895_chem_comp_bond.value_order
28896_chem_comp_bond.pdbx_aromatic_flag
28897_chem_comp_bond.pdbx_stereo_config
28898_chem_comp_bond.pdbx_ordinal
28899HIS_LEO2_DHD1 N CA SING N N 1
28900HIS_LEO2_DHD1 N H SING N N 2
28901HIS_LEO2_DHD1 CA C SING N N 3
28902HIS_LEO2_DHD1 CA CB SING N N 4
28903HIS_LEO2_DHD1 CA HA SING N N 5
28904HIS_LEO2_DHD1 C O DOUB N N 6
28905HIS_LEO2_DHD1 C OXT SING N N 7
28906HIS_LEO2_DHD1 CB CG SING N N 8
28907HIS_LEO2_DHD1 CB HB2 SING N N 9
28908HIS_LEO2_DHD1 CB HB3 SING N N 10
28909HIS_LEO2_DHD1 CG ND1 SING Y N 11
28910HIS_LEO2_DHD1 CG CD2 DOUB Y N 12
28911HIS_LEO2_DHD1 ND1 CE1 DOUB Y N 13
28912HIS_LEO2_DHD1 CD2 NE2 SING Y N 14
28913HIS_LEO2_DHD1 CD2 HD2 SING N N 15
28914HIS_LEO2_DHD1 CE1 NE2 SING Y N 16
28915HIS_LEO2_DHD1 CE1 HE1 SING N N 17
28916HIS_LEO2_DHD1 NE2 HE2 SING N N 18
28917#
28918loop_
28919_pdbx_chem_comp_descriptor.comp_id
28920_pdbx_chem_comp_descriptor.type
28921_pdbx_chem_comp_descriptor.program
28922_pdbx_chem_comp_descriptor.program_version
28923_pdbx_chem_comp_descriptor.descriptor
28924HIS_LEO2_DHD1 SMILES ACDLabs 10.04 O=C([O-])C([NH-])Cc1ncnc1
28925HIS_LEO2_DHD1 InChI InChI 1.01 InChI=1/C6H8N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5,7H,1H2,(H,8,9)(H,10,11)/q-1/p-1/t5-/m0/s1
28926HIS_LEO2_DHD1 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[nH]cn1)C([O-])=O
28927HIS_LEO2_DHD1 SMILES CACTVS 3.341 [NH-][CH](Cc1c[nH]cn1)C([O-])=O
28928HIS_LEO2_DHD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)C[C@@H](C(=O)[O-])[NH-]
28929HIS_LEO2_DHD1 SMILES "OpenEye OEToolkits" 1.5.0 c1c(nc[nH]1)CC(C(=O)[O-])[NH-]
28930#
28931loop_
28932_pdbx_chem_comp_identifier.comp_id
28933_pdbx_chem_comp_identifier.type
28934_pdbx_chem_comp_identifier.program
28935_pdbx_chem_comp_identifier.program_version
28936_pdbx_chem_comp_identifier.identifier
28937HIS_LEO2_DHD1 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-(1H-imidazol-4-yl)propanoate
28938HIS_LEO2_DHD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-(1H-imidazol-4-yl)propanoate
28939#
28940
28941
28942data_GLN_LSN3
28943#
28944_chem_comp.id GLN_LSN3
28945_chem_comp.name "L-GLUTAMINE N-TERMINAL PROTONATED FRAGMENT"
28946_chem_comp.type "L-PEPTIDE LINKING"
28947_chem_comp.pdbx_type ATOMP
28948_chem_comp.formula "C5 H10 N2 O2"
28949_chem_comp.mon_nstd_parent_comp_id GLN
28950_chem_comp.pdbx_synonyms ?
28951_chem_comp.pdbx_formal_charge 0
28952_chem_comp.pdbx_initial_date 2006-12-20
28953_chem_comp.pdbx_modified_date 2008-04-15
28954_chem_comp.pdbx_ambiguous_flag N
28955_chem_comp.pdbx_release_status REL
28956_chem_comp.pdbx_replaced_by ?
28957_chem_comp.pdbx_replaces ?
28958_chem_comp.formula_weight 130.145
28959_chem_comp.one_letter_code Q
28960_chem_comp.three_letter_code GLN
28961_chem_comp.pdbx_model_coordinates_details ?
28962_chem_comp.pdbx_model_coordinates_missing_flag N
28963_chem_comp.pdbx_ideal_coordinates_details Corina
28964_chem_comp.pdbx_ideal_coordinates_missing_flag N
28965_chem_comp.pdbx_model_coordinates_db_code ?
28966_chem_comp.pdbx_processing_site ?
28967#
28968loop_
28969_chem_comp_atom.comp_id
28970_chem_comp_atom.atom_id
28971_chem_comp_atom.alt_atom_id
28972_chem_comp_atom.type_symbol
28973_chem_comp_atom.charge
28974_chem_comp_atom.pdbx_align
28975_chem_comp_atom.pdbx_aromatic_flag
28976_chem_comp_atom.pdbx_leaving_atom_flag
28977_chem_comp_atom.pdbx_stereo_config
28978_chem_comp_atom.model_Cartn_x
28979_chem_comp_atom.model_Cartn_y
28980_chem_comp_atom.model_Cartn_z
28981_chem_comp_atom.pdbx_model_Cartn_x_ideal
28982_chem_comp_atom.pdbx_model_Cartn_y_ideal
28983_chem_comp_atom.pdbx_model_Cartn_z_ideal
28984_chem_comp_atom.pdbx_ordinal
28985GLN_LSN3 N N N 1 1 N N N -12.869 34.883 120.983 -1.643 1.382 0.575 1
28986GLN_LSN3 CA CA C 0 1 N N S -12.048 35.305 119.985 -1.447 0.206 -0.283 2
28987GLN_LSN3 C C C -1 1 N N N -10.724 35.797 120.549 -2.551 -0.789 -0.033 3
28988GLN_LSN3 O O O 0 1 N N N -9.691 35.852 119.806 -3.701 -0.475 -0.226 4
28989GLN_LSN3 CB CB C 0 1 N N N -12.660 36.476 119.161 -0.097 -0.440 0.036 5
28990GLN_LSN3 CG CG C 0 1 N N N -13.110 37.658 120.071 1.031 0.525 -0.336 6
28991GLN_LSN3 CD CD C 0 1 N N N -13.701 38.830 119.321 2.360 -0.111 -0.021 7
28992GLN_LSN3 OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 2.402 -1.226 0.454 8
28993GLN_LSN3 NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 3.503 0.560 -0.267 9
28994GLN_LSN3 HA HA H 0 1 N N N -11.904 34.434 119.329 -1.464 0.513 -1.329 10
28995GLN_LSN3 HB2 1HB H 0 1 N N N -11.900 36.845 118.456 -0.045 -0.666 1.101 11
28996GLN_LSN3 HB3 2HB H 0 1 N N N -13.547 36.095 118.634 0.010 -1.361 -0.536 12
28997GLN_LSN3 HG2 1HG H 0 1 N N N -13.876 37.279 120.763 0.979 0.752 -1.401 13
28998GLN_LSN3 HG3 2HG H 0 1 N N N -12.208 38.029 120.580 0.924 1.447 0.237 14
28999GLN_LSN3 HE21 1HE2 H 0 0 N N N -12.270 39.893 120.037 3.470 1.452 -0.647 15
29000GLN_LSN3 HE22 2HE2 H 0 0 N N N -13.352 40.854 119.011 4.359 0.151 -0.064 16
29001GLN_LSN3 H1 H1 H 0 1 N N N -12.343 34.779 121.827 -0.903 2.047 0.408 17
29002GLN_LSN3 H2 H2 H 0 1 N N N -13.595 35.556 121.124 -2.533 1.807 0.364 18
29003GLN_LSN3 H3 H3 H 0 1 N N N -13.273 34.003 120.732 -1.627 1.098 1.543 19
29004#
29005loop_
29006_chem_comp_bond.comp_id
29007_chem_comp_bond.atom_id_1
29008_chem_comp_bond.atom_id_2
29009_chem_comp_bond.value_order
29010_chem_comp_bond.pdbx_aromatic_flag
29011_chem_comp_bond.pdbx_stereo_config
29012_chem_comp_bond.pdbx_ordinal
29013GLN_LSN3 N CA SING N N 1
29014GLN_LSN3 CA C SING N N 2
29015GLN_LSN3 CA CB SING N N 3
29016GLN_LSN3 CA HA SING N N 4
29017GLN_LSN3 C O DOUB N N 5
29018GLN_LSN3 CB CG SING N N 6
29019GLN_LSN3 CB HB2 SING N N 7
29020GLN_LSN3 CB HB3 SING N N 8
29021GLN_LSN3 CG CD SING N N 9
29022GLN_LSN3 CG HG2 SING N N 10
29023GLN_LSN3 CG HG3 SING N N 11
29024GLN_LSN3 CD OE1 DOUB N N 12
29025GLN_LSN3 CD NE2 SING N N 13
29026GLN_LSN3 NE2 HE21 SING N N 14
29027GLN_LSN3 NE2 HE22 SING N N 15
29028GLN_LSN3 H1 N SING N N 16
29029GLN_LSN3 H2 N SING N N 17
29030GLN_LSN3 H3 N SING N N 18
29031#
29032loop_
29033_pdbx_chem_comp_descriptor.comp_id
29034_pdbx_chem_comp_descriptor.type
29035_pdbx_chem_comp_descriptor.program
29036_pdbx_chem_comp_descriptor.program_version
29037_pdbx_chem_comp_descriptor.descriptor
29038GLN_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])CCC(=O)N
29039GLN_LSN3 InChI InChI 1.01 InChI=1/C5H9N2O2/c6-4(3-8)1-2-5(7)9/h4H,1-2,6H2,(H2,7,9)/q-1/p+1/t4-/m0/s1
29040GLN_LSN3 SMILES_CANONICAL CACTVS 3.341 NC(=O)CC[C@H]([NH3+])[C-]=O
29041GLN_LSN3 SMILES CACTVS 3.341 NC(=O)CC[CH]([NH3+])[C-]=O
29042GLN_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)[C@@H]([C-]=O)[NH3+]
29043GLN_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)C([C-]=O)[NH3+]
29044#
29045loop_
29046_pdbx_chem_comp_identifier.comp_id
29047_pdbx_chem_comp_identifier.type
29048_pdbx_chem_comp_identifier.program
29049_pdbx_chem_comp_identifier.program_version
29050_pdbx_chem_comp_identifier.identifier
29051GLN_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-5-amino-2-ammonio-1,5-dioxopentan-1-ide
29052GLN_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-amino-1,5-dioxo-pentan-2-yl]azanium
29053#
29054
29055
29056data_ZR
29057#
29058_chem_comp.id ZR
29059_chem_comp.name "ZIRCONIUM ION"
29060_chem_comp.type NON-POLYMER
29061_chem_comp.pdbx_type HETAI
29062_chem_comp.formula Zr
29063_chem_comp.mon_nstd_parent_comp_id ?
29064_chem_comp.pdbx_synonyms ?
29065_chem_comp.pdbx_formal_charge 4
29066_chem_comp.pdbx_initial_date 2016-06-17
29067_chem_comp.pdbx_modified_date 2017-04-21
29068_chem_comp.pdbx_ambiguous_flag N
29069_chem_comp.pdbx_release_status REL
29070_chem_comp.pdbx_replaced_by ?
29071_chem_comp.pdbx_replaces ?
29072_chem_comp.formula_weight 91.224
29073_chem_comp.one_letter_code ?
29074_chem_comp.three_letter_code ZR
29075_chem_comp.pdbx_model_coordinates_details ?
29076_chem_comp.pdbx_model_coordinates_missing_flag N
29077_chem_comp.pdbx_ideal_coordinates_details Corina
29078_chem_comp.pdbx_ideal_coordinates_missing_flag N
29079_chem_comp.pdbx_model_coordinates_db_code ?
29080_chem_comp.pdbx_subcomponent_list ?
29081_chem_comp.pdbx_processing_site RCSB
29082#
29083_chem_comp_atom.comp_id ZR
29084_chem_comp_atom.atom_id ZR
29085_chem_comp_atom.alt_atom_id ZR
29086_chem_comp_atom.type_symbol ZR
29087_chem_comp_atom.charge 4
29088_chem_comp_atom.pdbx_align 0
29089_chem_comp_atom.pdbx_aromatic_flag N
29090_chem_comp_atom.pdbx_leaving_atom_flag N
29091_chem_comp_atom.pdbx_stereo_config N
29092_chem_comp_atom.model_Cartn_x 0.000
29093_chem_comp_atom.model_Cartn_y 0.000
29094_chem_comp_atom.model_Cartn_z 0.000
29095_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
29096_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
29097_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
29098_chem_comp_atom.pdbx_component_atom_id ZR
29099_chem_comp_atom.pdbx_component_comp_id ZR
29100_chem_comp_atom.pdbx_ordinal 1
29101#
29102loop_
29103_pdbx_chem_comp_descriptor.comp_id
29104_pdbx_chem_comp_descriptor.type
29105_pdbx_chem_comp_descriptor.program
29106_pdbx_chem_comp_descriptor.program_version
29107_pdbx_chem_comp_descriptor.descriptor
29108ZR SMILES ACDLabs 12.01 "[Zr+4]"
29109ZR InChI InChI 1.03 InChI=1S/Zr/q+4
29110ZR InChIKey InChI 1.03 GBNDTYKAOXLLID-UHFFFAOYSA-N
29111ZR SMILES_CANONICAL CACTVS 3.385 "[Zr+4]"
29112ZR SMILES CACTVS 3.385 "[Zr+4]"
29113ZR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[Zr+4]"
29114ZR SMILES "OpenEye OEToolkits" 1.7.6 "[Zr+4]"
29115#
29116loop_
29117_pdbx_chem_comp_identifier.comp_id
29118_pdbx_chem_comp_identifier.type
29119_pdbx_chem_comp_identifier.program
29120_pdbx_chem_comp_identifier.program_version
29121_pdbx_chem_comp_identifier.identifier
29122ZR "SYSTEMATIC NAME" ACDLabs 12.01 "zirconium(4+)"
29123ZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "zirconium(4+)"
29124#
29125loop_
29126_pdbx_chem_comp_audit.comp_id
29127_pdbx_chem_comp_audit.action_type
29128_pdbx_chem_comp_audit.date
29129_pdbx_chem_comp_audit.processing_site
29130ZR "Create component" 2016-06-17 RCSB
29131ZR "Initial release" 2017-04-26 RCSB
29132#
29133
29134
29135data_VAL_LFZW
29136#
29137_chem_comp.id VAL_LFZW
29138_chem_comp.name "L-VALINE FREE ZWITTERION"
29139_chem_comp.type "L-PEPTIDE LINKING"
29140_chem_comp.pdbx_type ATOMP
29141_chem_comp.formula "C5 H11 N O2"
29142_chem_comp.mon_nstd_parent_comp_id VAL
29143_chem_comp.pdbx_synonyms ?
29144_chem_comp.pdbx_formal_charge 0
29145_chem_comp.pdbx_initial_date 2006-12-20
29146_chem_comp.pdbx_modified_date 2008-04-15
29147_chem_comp.pdbx_ambiguous_flag N
29148_chem_comp.pdbx_release_status REL
29149_chem_comp.pdbx_replaced_by ?
29150_chem_comp.pdbx_replaces ?
29151_chem_comp.formula_weight 117.146
29152_chem_comp.one_letter_code V
29153_chem_comp.three_letter_code VAL
29154_chem_comp.pdbx_model_coordinates_details ?
29155_chem_comp.pdbx_model_coordinates_missing_flag N
29156_chem_comp.pdbx_ideal_coordinates_details Corina
29157_chem_comp.pdbx_ideal_coordinates_missing_flag N
29158_chem_comp.pdbx_model_coordinates_db_code ?
29159_chem_comp.pdbx_processing_site ?
29160#
29161loop_
29162_chem_comp_atom.comp_id
29163_chem_comp_atom.atom_id
29164_chem_comp_atom.alt_atom_id
29165_chem_comp_atom.type_symbol
29166_chem_comp_atom.charge
29167_chem_comp_atom.pdbx_align
29168_chem_comp_atom.pdbx_aromatic_flag
29169_chem_comp_atom.pdbx_leaving_atom_flag
29170_chem_comp_atom.pdbx_stereo_config
29171_chem_comp_atom.model_Cartn_x
29172_chem_comp_atom.model_Cartn_y
29173_chem_comp_atom.model_Cartn_z
29174_chem_comp_atom.pdbx_model_Cartn_x_ideal
29175_chem_comp_atom.pdbx_model_Cartn_y_ideal
29176_chem_comp_atom.pdbx_model_Cartn_z_ideal
29177_chem_comp_atom.pdbx_ordinal
29178VAL_LFZW N N N 1 1 N N N 11.009 2.661 48.464 -0.311 1.675 -0.011 1
29179VAL_LFZW CA CA C 0 1 N N S 10.415 3.985 48.550 -0.055 0.364 0.600 2
29180VAL_LFZW C C C 0 1 N N N 10.002 4.429 49.975 1.308 -0.126 0.185 3
29181VAL_LFZW O O O 0 1 N N N 9.312 3.707 50.680 2.002 0.553 -0.551 4
29182VAL_LFZW CB CB C 0 1 N N N 9.230 4.107 47.566 -1.119 -0.632 0.135 5
29183VAL_LFZW CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 -2.503 -0.134 0.556 6
29184VAL_LFZW CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 -1.066 -0.760 -1.389 7
29185VAL_LFZW OXT OXT O -1 1 N Y N 10.377 5.639 50.362 1.717 -1.203 0.586 8
29186VAL_LFZW HA HA H 0 1 N N N 11.215 4.683 48.263 -0.093 0.456 1.686 9
29187VAL_LFZW HB HB H 0 1 N N N 8.489 3.332 47.810 -0.929 -1.605 0.589 10
29188VAL_LFZW HG11 1HG1 H 0 0 N N N 8.427 5.678 48.774 -2.693 0.839 0.103 11
29189VAL_LFZW HG12 2HG1 H 0 0 N N N 9.239 6.224 47.267 -3.261 -0.843 0.225 12
29190VAL_LFZW HG13 3HG1 H 0 0 N N N 7.616 5.457 47.187 -2.541 -0.042 1.642 13
29191VAL_LFZW HG21 1HG2 H 0 0 N N N 8.812 3.822 45.470 -0.080 -1.115 -1.689 14
29192VAL_LFZW HG22 2HG2 H 0 0 N N N 10.335 4.710 45.816 -1.824 -1.470 -1.720 15
29193VAL_LFZW HG23 3HG2 H 0 0 N N N 10.252 2.934 46.074 -1.255 0.213 -1.842 16
29194VAL_LFZW H1 H1 H 0 1 N N N 11.145 2.418 47.504 -0.275 1.591 -1.016 17
29195VAL_LFZW H2 H2 H 0 1 N N N 11.890 2.660 48.936 -1.223 2.004 0.267 18
29196VAL_LFZW H3 H3 H 0 1 N N N 10.400 1.994 48.893 0.391 2.332 0.296 19
29197#
29198loop_
29199_chem_comp_bond.comp_id
29200_chem_comp_bond.atom_id_1
29201_chem_comp_bond.atom_id_2
29202_chem_comp_bond.value_order
29203_chem_comp_bond.pdbx_aromatic_flag
29204_chem_comp_bond.pdbx_stereo_config
29205_chem_comp_bond.pdbx_ordinal
29206VAL_LFZW N CA SING N N 1
29207VAL_LFZW CA C SING N N 2
29208VAL_LFZW CA CB SING N N 3
29209VAL_LFZW CA HA SING N N 4
29210VAL_LFZW C O DOUB N N 5
29211VAL_LFZW C OXT SING N N 6
29212VAL_LFZW CB CG1 SING N N 7
29213VAL_LFZW CB CG2 SING N N 8
29214VAL_LFZW CB HB SING N N 9
29215VAL_LFZW CG1 HG11 SING N N 10
29216VAL_LFZW CG1 HG12 SING N N 11
29217VAL_LFZW CG1 HG13 SING N N 12
29218VAL_LFZW CG2 HG21 SING N N 13
29219VAL_LFZW CG2 HG22 SING N N 14
29220VAL_LFZW CG2 HG23 SING N N 15
29221VAL_LFZW H1 N SING N N 16
29222VAL_LFZW H2 N SING N N 17
29223VAL_LFZW H3 N SING N N 18
29224#
29225loop_
29226_pdbx_chem_comp_descriptor.comp_id
29227_pdbx_chem_comp_descriptor.type
29228_pdbx_chem_comp_descriptor.program
29229_pdbx_chem_comp_descriptor.program_version
29230_pdbx_chem_comp_descriptor.descriptor
29231VAL_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])C(C)C
29232VAL_LFZW InChI InChI 1.01 InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
29233VAL_LFZW SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H]([NH3+])C([O-])=O
29234VAL_LFZW SMILES CACTVS 3.341 CC(C)[CH]([NH3+])C([O-])=O
29235VAL_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)[O-])[NH3+]
29236VAL_LFZW SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)[O-])[NH3+]
29237#
29238loop_
29239_pdbx_chem_comp_identifier.comp_id
29240_pdbx_chem_comp_identifier.type
29241_pdbx_chem_comp_identifier.program
29242_pdbx_chem_comp_identifier.program_version
29243_pdbx_chem_comp_identifier.identifier
29244VAL_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-3-methylbutanoate
29245VAL_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-methyl-butanoate
29246#
29247
29248
29249data_MET_LFZW
29250#
29251_chem_comp.id MET_LFZW
29252_chem_comp.name "L-METHIONINE FREE ZWITTERION"
29253_chem_comp.type "L-PEPTIDE LINKING"
29254_chem_comp.pdbx_type ATOMP
29255_chem_comp.formula "C5 H11 N O2 S"
29256_chem_comp.mon_nstd_parent_comp_id MET
29257_chem_comp.pdbx_synonyms ?
29258_chem_comp.pdbx_formal_charge 0
29259_chem_comp.pdbx_initial_date 2006-12-20
29260_chem_comp.pdbx_modified_date 2008-04-15
29261_chem_comp.pdbx_ambiguous_flag N
29262_chem_comp.pdbx_release_status REL
29263_chem_comp.pdbx_replaced_by ?
29264_chem_comp.pdbx_replaces ?
29265_chem_comp.formula_weight 149.211
29266_chem_comp.one_letter_code M
29267_chem_comp.three_letter_code MET
29268_chem_comp.pdbx_model_coordinates_details ?
29269_chem_comp.pdbx_model_coordinates_missing_flag N
29270_chem_comp.pdbx_ideal_coordinates_details Corina
29271_chem_comp.pdbx_ideal_coordinates_missing_flag N
29272_chem_comp.pdbx_model_coordinates_db_code ?
29273_chem_comp.pdbx_processing_site ?
29274#
29275loop_
29276_chem_comp_atom.comp_id
29277_chem_comp_atom.atom_id
29278_chem_comp_atom.alt_atom_id
29279_chem_comp_atom.type_symbol
29280_chem_comp_atom.charge
29281_chem_comp_atom.pdbx_align
29282_chem_comp_atom.pdbx_aromatic_flag
29283_chem_comp_atom.pdbx_leaving_atom_flag
29284_chem_comp_atom.pdbx_stereo_config
29285_chem_comp_atom.model_Cartn_x
29286_chem_comp_atom.model_Cartn_y
29287_chem_comp_atom.model_Cartn_z
29288_chem_comp_atom.pdbx_model_Cartn_x_ideal
29289_chem_comp_atom.pdbx_model_Cartn_y_ideal
29290_chem_comp_atom.pdbx_model_Cartn_z_ideal
29291_chem_comp_atom.pdbx_ordinal
29292MET_LFZW N N N 1 1 N N N 16.161 15.756 51.903 1.293 1.761 -0.042 1
29293MET_LFZW CA CA C 0 1 N N S 15.084 16.739 51.596 1.245 0.381 0.460 2
29294MET_LFZW C C C 0 1 N N N 13.846 15.930 51.367 2.511 -0.338 0.072 3
29295MET_LFZW O O O 0 1 N N N 12.795 16.510 51.424 3.374 0.245 -0.563 4
29296MET_LFZW CB CB C 0 1 N N N 15.401 17.530 50.317 0.041 -0.341 -0.149 5
29297MET_LFZW CG CG C 0 1 N N N 16.183 18.846 50.502 -1.250 0.314 0.345 6
29298MET_LFZW SD SD S 0 1 N N N 17.852 18.653 51.063 -2.677 -0.542 -0.377 7
29299MET_LFZW CE CE C 0 1 N N N 18.614 17.814 49.556 -4.089 0.363 0.315 8
29300MET_LFZW OXT OXT O -1 1 N Y N 13.865 14.721 51.154 2.673 -1.503 0.394 9
29301MET_LFZW HA HA H 0 1 N N N 14.977 17.462 52.418 1.151 0.392 1.546 10
29302MET_LFZW HB2 1HB H 0 1 N N N 16.009 16.878 49.672 0.090 -0.275 -1.236 11
29303MET_LFZW HB3 2HB H 0 1 N N N 14.426 17.820 49.898 0.056 -1.388 0.152 12
29304MET_LFZW HG2 1HG H 0 1 N N N 16.215 19.355 49.527 -1.298 0.248 1.432 13
29305MET_LFZW HG3 2HG H 0 1 N N N 15.656 19.413 51.284 -1.264 1.362 0.044 14
29306MET_LFZW HE1 1HE H 0 1 N N N 18.762 18.557 48.758 -5.016 -0.072 -0.057 15
29307MET_LFZW HE2 2HE H 0 1 N N N 19.584 17.374 49.832 -4.066 0.296 1.403 16
29308MET_LFZW HE3 3HE H 0 1 N N N 17.940 17.021 49.198 -4.032 1.409 0.014 17
29309MET_LFZW H1 H1 H 0 1 N N N 16.661 15.536 51.065 1.380 1.751 -1.047 18
29310MET_LFZW H2 H2 H 0 1 N N N 16.791 16.150 52.573 0.445 2.243 0.218 19
29311MET_LFZW H3 H3 H 0 1 N N N 15.754 14.923 52.277 2.087 2.238 0.360 20
29312#
29313loop_
29314_chem_comp_bond.comp_id
29315_chem_comp_bond.atom_id_1
29316_chem_comp_bond.atom_id_2
29317_chem_comp_bond.value_order
29318_chem_comp_bond.pdbx_aromatic_flag
29319_chem_comp_bond.pdbx_stereo_config
29320_chem_comp_bond.pdbx_ordinal
29321MET_LFZW N CA SING N N 1
29322MET_LFZW CA C SING N N 2
29323MET_LFZW CA CB SING N N 3
29324MET_LFZW CA HA SING N N 4
29325MET_LFZW C O DOUB N N 5
29326MET_LFZW C OXT SING N N 6
29327MET_LFZW CB CG SING N N 7
29328MET_LFZW CB HB2 SING N N 8
29329MET_LFZW CB HB3 SING N N 9
29330MET_LFZW CG SD SING N N 10
29331MET_LFZW CG HG2 SING N N 11
29332MET_LFZW CG HG3 SING N N 12
29333MET_LFZW SD CE SING N N 13
29334MET_LFZW CE HE1 SING N N 14
29335MET_LFZW CE HE2 SING N N 15
29336MET_LFZW CE HE3 SING N N 16
29337MET_LFZW H1 N SING N N 17
29338MET_LFZW H2 N SING N N 18
29339MET_LFZW H3 N SING N N 19
29340#
29341loop_
29342_pdbx_chem_comp_descriptor.comp_id
29343_pdbx_chem_comp_descriptor.type
29344_pdbx_chem_comp_descriptor.program
29345_pdbx_chem_comp_descriptor.program_version
29346_pdbx_chem_comp_descriptor.descriptor
29347MET_LFZW SMILES ACDLabs 10.04 [O-]C(=O)C([NH3+])CCSC
29348MET_LFZW InChI InChI 1.01 InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
29349MET_LFZW SMILES_CANONICAL CACTVS 3.341 CSCC[C@H]([NH3+])C([O-])=O
29350MET_LFZW SMILES CACTVS 3.341 CSCC[CH]([NH3+])C([O-])=O
29351MET_LFZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCC[C@@H](C(=O)[O-])[NH3+]
29352MET_LFZW SMILES "OpenEye OEToolkits" 1.5.0 CSCCC(C(=O)[O-])[NH3+]
29353#
29354loop_
29355_pdbx_chem_comp_identifier.comp_id
29356_pdbx_chem_comp_identifier.type
29357_pdbx_chem_comp_identifier.program
29358_pdbx_chem_comp_identifier.program_version
29359_pdbx_chem_comp_identifier.identifier
29360MET_LFZW "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-4-(methylsulfanyl)butanoate
29361MET_LFZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-4-methylsulfanyl-butanoate
29362#
29363
29364
29365data_PD
29366#
29367_chem_comp.id PD
29368_chem_comp.name "PALLADIUM ION"
29369_chem_comp.type NON-POLYMER
29370_chem_comp.pdbx_type HETAI
29371_chem_comp.formula Pd
29372_chem_comp.mon_nstd_parent_comp_id ?
29373_chem_comp.pdbx_synonyms ?
29374_chem_comp.pdbx_formal_charge 2
29375_chem_comp.pdbx_initial_date 2002-01-15
29376_chem_comp.pdbx_modified_date 2011-06-04
29377_chem_comp.pdbx_ambiguous_flag N
29378_chem_comp.pdbx_release_status REL
29379_chem_comp.pdbx_replaced_by ?
29380_chem_comp.pdbx_replaces ?
29381_chem_comp.formula_weight 106.420
29382_chem_comp.one_letter_code ?
29383_chem_comp.three_letter_code PD
29384_chem_comp.pdbx_model_coordinates_details ?
29385_chem_comp.pdbx_model_coordinates_missing_flag N
29386_chem_comp.pdbx_ideal_coordinates_details ?
29387_chem_comp.pdbx_ideal_coordinates_missing_flag N
29388_chem_comp.pdbx_model_coordinates_db_code ?
29389_chem_comp.pdbx_subcomponent_list ?
29390_chem_comp.pdbx_processing_site EBI
29391#
29392_chem_comp_atom.comp_id PD
29393_chem_comp_atom.atom_id PD
29394_chem_comp_atom.alt_atom_id PD
29395_chem_comp_atom.type_symbol PD
29396_chem_comp_atom.charge 2
29397_chem_comp_atom.pdbx_align 0
29398_chem_comp_atom.pdbx_aromatic_flag N
29399_chem_comp_atom.pdbx_leaving_atom_flag N
29400_chem_comp_atom.pdbx_stereo_config N
29401_chem_comp_atom.model_Cartn_x 0.000
29402_chem_comp_atom.model_Cartn_y 0.000
29403_chem_comp_atom.model_Cartn_z 0.000
29404_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
29405_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
29406_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
29407_chem_comp_atom.pdbx_component_atom_id PD
29408_chem_comp_atom.pdbx_component_comp_id PD
29409_chem_comp_atom.pdbx_ordinal 1
29410#
29411loop_
29412_pdbx_chem_comp_descriptor.comp_id
29413_pdbx_chem_comp_descriptor.type
29414_pdbx_chem_comp_descriptor.program
29415_pdbx_chem_comp_descriptor.program_version
29416_pdbx_chem_comp_descriptor.descriptor
29417PD SMILES ACDLabs 10.04 "[Pd+2]"
29418PD SMILES_CANONICAL CACTVS 3.341 "[Pd++]"
29419PD SMILES CACTVS 3.341 "[Pd++]"
29420PD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Pd+2]"
29421PD SMILES "OpenEye OEToolkits" 1.5.0 "[Pd+2]"
29422PD InChI InChI 1.03 InChI=1S/Pd/q+2
29423PD InChIKey InChI 1.03 MUJIDPITZJWBSW-UHFFFAOYSA-N
29424#
29425loop_
29426_pdbx_chem_comp_identifier.comp_id
29427_pdbx_chem_comp_identifier.type
29428_pdbx_chem_comp_identifier.program
29429_pdbx_chem_comp_identifier.program_version
29430_pdbx_chem_comp_identifier.identifier
29431PD "SYSTEMATIC NAME" ACDLabs 10.04 "palladium(2+)"
29432PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "palladium(+2) cation"
29433#
29434loop_
29435_pdbx_chem_comp_audit.comp_id
29436_pdbx_chem_comp_audit.action_type
29437_pdbx_chem_comp_audit.date
29438_pdbx_chem_comp_audit.processing_site
29439PD "Create component" 2002-01-15 EBI
29440PD "Modify descriptor" 2011-06-04 RCSB
29441#
29442
29443
29444data_NPW
29445#
29446_chem_comp.id NPW
29447_chem_comp.name "BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE"
29448_chem_comp.type NON-POLYMER
29449_chem_comp.pdbx_type HETAIN
29450_chem_comp.formula "C21 H32 N7 O18 P3"
29451_chem_comp.mon_nstd_parent_comp_id ?
29452_chem_comp.pdbx_synonyms ?
29453_chem_comp.pdbx_formal_charge 0
29454_chem_comp.pdbx_initial_date 2011-05-16
29455_chem_comp.pdbx_modified_date 2011-06-17
29456_chem_comp.pdbx_ambiguous_flag N
29457_chem_comp.pdbx_release_status REL
29458_chem_comp.pdbx_replaced_by ?
29459_chem_comp.pdbx_replaces ?
29460_chem_comp.formula_weight 763.436
29461_chem_comp.one_letter_code ?
29462_chem_comp.three_letter_code NPW
29463_chem_comp.pdbx_model_coordinates_details ?
29464_chem_comp.pdbx_model_coordinates_missing_flag N
29465_chem_comp.pdbx_ideal_coordinates_details Corina
29466_chem_comp.pdbx_ideal_coordinates_missing_flag N
29467_chem_comp.pdbx_model_coordinates_db_code 3RPZ
29468_chem_comp.pdbx_subcomponent_list ?
29469_chem_comp.pdbx_processing_site RCSB
29470#
29471loop_
29472_chem_comp_atom.comp_id
29473_chem_comp_atom.atom_id
29474_chem_comp_atom.alt_atom_id
29475_chem_comp_atom.type_symbol
29476_chem_comp_atom.charge
29477_chem_comp_atom.pdbx_align
29478_chem_comp_atom.pdbx_aromatic_flag
29479_chem_comp_atom.pdbx_leaving_atom_flag
29480_chem_comp_atom.pdbx_stereo_config
29481_chem_comp_atom.model_Cartn_x
29482_chem_comp_atom.model_Cartn_y
29483_chem_comp_atom.model_Cartn_z
29484_chem_comp_atom.pdbx_model_Cartn_x_ideal
29485_chem_comp_atom.pdbx_model_Cartn_y_ideal
29486_chem_comp_atom.pdbx_model_Cartn_z_ideal
29487_chem_comp_atom.pdbx_component_atom_id
29488_chem_comp_atom.pdbx_component_comp_id
29489_chem_comp_atom.pdbx_ordinal
29490NPW P P P 0 1 N N N 20.980 -24.841 -21.088 8.398 0.515 1.457 P NPW 1
29491NPW O1 O1 O 0 1 N N N 21.357 -24.435 -19.681 8.777 2.069 1.272 O1 NPW 2
29492NPW O2 O2 O 0 1 N N N 20.659 -23.748 -22.055 8.654 -0.209 0.192 O2 NPW 3
29493NPW O3 O3 O 0 1 N N N 21.931 -25.873 -21.720 9.297 -0.120 2.632 O3 NPW 4
29494NPW PA PA P 0 1 N N N 14.433 -23.490 -16.620 0.306 2.953 -0.610 PA NPW 5
29495NPW PB PB P 0 1 N N N 12.732 -21.451 -17.809 -2.620 2.719 -1.021 PB NPW 6
29496NPW C1A C1A C 0 1 N N R 17.370 -26.271 -20.649 4.868 -0.445 0.641 C1A NPW 7
29497NPW C1B C1B C 0 1 N N R 9.175 -18.808 -16.214 -6.660 -1.526 -0.882 C1B NPW 8
29498NPW N1C N1C N 0 1 N N N 9.325 -17.785 -17.221 -7.275 -1.933 0.385 N1C NPW 9
29499NPW N1D N1D N 0 1 Y N N 17.556 -27.812 -25.515 8.130 -4.174 -0.918 N1D NPW 10
29500NPW C2A C2A C 0 1 N N R 18.448 -25.216 -20.406 5.784 0.764 0.957 C2A NPW 11
29501NPW O2A O2A O 0 1 N N N 19.647 -25.743 -20.936 6.840 0.385 1.843 O2A NPW 12
29502NPW C2B C2B C 0 1 N N R 8.626 -20.143 -16.730 -7.711 -0.877 -1.809 C2B NPW 13
29503NPW O2B O2B O 0 1 N N N 7.245 -20.097 -16.986 -8.191 -1.826 -2.763 O2B NPW 14
29504NPW C2C C2C C 0 1 N N N 8.855 -16.571 -17.112 -7.838 -1.001 1.212 C2C NPW 15
29505NPW C2D C2D C 0 1 Y N N 18.394 -28.052 -24.496 7.917 -3.722 0.305 C2D NPW 16
29506NPW C3A C3A C 0 1 N N R 18.451 -25.093 -18.892 4.804 1.741 1.651 C3A NPW 17
29507NPW O3A O3A O 0 1 N N N 19.195 -26.149 -18.248 4.922 1.642 3.072 O3A NPW 18
29508NPW C3B C3B C 0 1 N N S 9.006 -21.022 -15.521 -6.938 0.258 -2.516 C3B NPW 19
29509NPW O3B O3B O 0 1 N N N 7.988 -20.849 -14.526 -6.917 0.045 -3.929 O3B NPW 20
29510NPW C3C C3C C 0 1 N N N 8.981 -15.482 -17.814 -8.641 -1.353 2.226 C3C NPW 21
29511NPW N3D N3D N 0 1 Y N N 18.308 -27.622 -23.226 7.053 -2.763 0.562 N3D NPW 22
29512NPW C4B C4B C 0 1 N N R 10.326 -20.390 -15.056 -5.511 0.161 -1.932 C4B NPW 23
29513NPW O4B O4B O 0 1 N N N 10.461 -19.086 -15.692 -5.679 -0.491 -0.654 O4B NPW 24
29514NPW C4C C4C C 0 1 N N N 9.913 -15.585 -19.016 -8.970 -2.786 2.537 C4C NPW 25
29515NPW C4D C4D C 0 1 Y N N 17.198 -26.896 -23.042 6.350 -2.204 -0.417 C4D NPW 26
29516NPW O4D O4D O 0 1 N N N 16.404 -26.020 -19.624 3.610 0.169 0.287 O4D NPW 27
29517NPW C4E C4E C 0 1 N N R 16.977 -25.268 -18.581 3.411 1.269 1.191 C4E NPW 28
29518NPW C5A C5A C 0 1 Y N N 16.260 -26.551 -24.053 6.541 -2.650 -1.736 C5A NPW 29
29519NPW C5B C5B C 0 1 N N N 11.557 -21.224 -15.423 -4.916 1.558 -1.746 C5B NPW 30
29520NPW O5B O5B O 0 1 N N N 11.495 -21.633 -16.791 -3.557 1.443 -1.316 O5B NPW 31
29521NPW C5C C5C C 0 1 N N N 10.877 -16.739 -18.808 -8.700 -3.666 1.314 C5C NPW 32
29522NPW C5E C5E C 0 1 N N N 16.227 -23.936 -18.523 2.687 2.409 0.472 C5E NPW 33
29523NPW O5E O5E O 0 1 N N N 14.942 -24.173 -17.960 1.356 2.000 0.152 O5E NPW 34
29524NPW C6C C6C C 0 1 N N S 10.125 -18.053 -18.456 -7.300 -3.348 0.780 C6C NPW 35
29525NPW O6C O6C O 0 1 N N N 9.264 -18.505 -19.497 -6.329 -3.573 1.804 O6C NPW 36
29526NPW C6D C6D C 0 1 Y N N 16.449 -27.047 -25.385 7.474 -3.676 -1.960 C6D NPW 37
29527NPW N6D N6D N 0 1 N N N 15.659 -26.830 -26.424 7.705 -4.156 -3.238 N6D NPW 38
29528NPW N7A N7A N 0 1 Y N N 15.244 -25.733 -23.599 5.714 -1.924 -2.526 N7A NPW 39
29529NPW C7C C7C C 0 1 N N N 8.249 -14.274 -17.566 -9.200 -0.336 3.035 C7C NPW 40
29530NPW N7C N7C N 0 1 N N N 8.429 -13.243 -18.378 -10.011 -0.661 4.062 N7C NPW 41
29531NPW O7C O7C O 0 1 N N N 7.492 -14.188 -16.565 -8.948 0.833 2.804 O7C NPW 42
29532NPW C8A C8A C 0 1 Y N N 15.566 -25.549 -22.261 5.044 -1.082 -1.795 C8A NPW 43
29533NPW N9A N9A N 0 1 Y N N 16.750 -26.281 -21.971 5.400 -1.215 -0.486 N9A NPW 44
29534NPW OA1 OA1 O 0 1 N N N 15.508 -23.326 -15.629 0.836 3.252 -2.101 OA1 NPW 45
29535NPW OA2 OA2 O 0 1 N N N 13.294 -24.341 -16.355 0.169 4.228 0.129 OA2 NPW 46
29536NPW OA3 OA3 O 0 1 N N N 14.023 -21.993 -17.041 -1.126 2.221 -0.687 OA3 NPW 47
29537NPW OB1 OB1 O 0 1 N N N 12.369 -22.242 -18.985 -2.593 3.596 -2.213 OB1 NPW 48
29538NPW OB2 OB2 O 0 1 N N N 13.047 -20.000 -17.995 -3.207 3.537 0.235 OB2 NPW 49
29539NPW HO1 HO1 H 0 1 N N N 21.335 -23.488 -19.608 8.633 2.606 2.064 HO1 NPW 50
29540NPW HO3 HO3 H 0 1 N N N 22.133 -25.614 -22.611 10.248 -0.077 2.466 HO3 NPW 51
29541NPW H1A H1A H 0 1 N N N 17.829 -27.270 -20.614 4.752 -1.079 1.520 H1A NPW 52
29542NPW H1B H1B H 0 1 N N N 8.455 -18.414 -15.482 -6.200 -2.384 -1.372 H1B NPW 53
29543NPW H2A H2A H 0 1 N N N 18.302 -24.230 -20.870 6.184 1.199 0.041 H2A NPW 54
29544NPW H2B H2B H 0 1 N N N 9.017 -20.488 -17.699 -8.537 -0.471 -1.225 H2B NPW 55
29545NPW HO2B HO2B H 0 0 N N N 6.953 -20.944 -17.302 -8.854 -1.472 -3.372 HO2B NPW 56
29546NPW H2C H2C H 0 1 N N N 8.221 -16.442 -16.247 -7.630 0.045 1.044 H2C NPW 57
29547NPW H2D H2D H 0 1 N N N 19.249 -28.671 -24.726 8.472 -4.156 1.123 H2D NPW 58
29548NPW H3A H3A H 0 1 N N N 18.913 -24.158 -18.544 4.988 2.763 1.323 H3A NPW 59
29549NPW HO3A HO3A H 0 0 N N N 19.167 -26.028 -17.306 4.330 2.232 3.558 HO3A NPW 60
29550NPW H3B H3B H 0 1 N N N 9.100 -22.098 -15.729 -7.381 1.226 -2.282 H3B NPW 61
29551NPW HO3B HO3B H 0 0 N N N 8.194 -21.380 -13.766 -7.792 0.036 -4.339 HO3B NPW 62
29552NPW H4B H4B H 0 1 N N N 10.285 -20.321 -13.959 -4.875 -0.438 -2.583 H4B NPW 63
29553NPW H4C H4C H 0 1 N N N 9.321 -15.761 -19.926 -8.355 -3.126 3.370 H4C NPW 64
29554NPW H4CA H4CA H 0 0 N N N 10.479 -14.648 -19.123 -10.022 -2.864 2.812 H4CA NPW 65
29555NPW H4E H4E H 0 1 N N N 16.896 -25.757 -17.599 2.828 0.941 2.052 H4E NPW 66
29556NPW H5B H5B H 0 1 N N N 12.462 -20.618 -15.269 -4.953 2.098 -2.692 H5B NPW 67
29557NPW H5BA H5BA H 0 0 N N N 11.592 -22.117 -14.781 -5.490 2.101 -0.995 H5BA NPW 68
29558NPW H5C H5C H 0 1 N N N 11.448 -16.895 -19.735 -8.752 -4.716 1.600 H5C NPW 69
29559NPW H5CA H5CA H 0 0 N N N 11.558 -16.488 -17.981 -9.439 -3.457 0.542 H5CA NPW 70
29560NPW H5E H5E H 0 1 N N N 16.783 -23.220 -17.899 2.653 3.284 1.121 H5E NPW 71
29561NPW H5EA H5EA H 0 0 N N N 16.121 -23.522 -19.537 3.221 2.657 -0.445 H5EA NPW 72
29562NPW H6C H6C H 0 1 N N N 10.866 -18.852 -18.307 -7.082 -3.978 -0.082 H6C NPW 73
29563NPW HO6C HO6C H 0 0 N N N 9.775 -18.674 -20.280 -6.306 -4.483 2.131 HO6C NPW 74
29564NPW HN6D HN6D H 0 0 N N N 16.024 -27.303 -27.226 8.352 -4.864 -3.380 HN6D NPW 75
29565NPW HN6A HN6A H 0 0 N N N 14.742 -27.175 -26.223 7.220 -3.784 -3.991 HN6A NPW 76
29566NPW HN7C HN7C H 0 0 N N N 7.959 -12.378 -18.200 -10.211 -1.592 4.246 HN7C NPW 77
29567NPW HN7A HN7A H 0 0 N N N 9.035 -13.329 -19.169 -10.394 0.036 4.617 HN7A NPW 78
29568NPW H8A H8A H 0 1 N N N 15.009 -24.949 -21.557 4.313 -0.380 -2.169 H8A NPW 79
29569NPW HOA1 HOA1 H 0 0 N N N 15.311 -23.846 -14.859 0.949 2.460 -2.644 HOA1 NPW 80
29570NPW HOB2 HOB2 H 0 0 N N N 12.963 -19.773 -18.914 -3.254 3.023 1.052 HOB2 NPW 81
29571#
29572loop_
29573_chem_comp_bond.comp_id
29574_chem_comp_bond.atom_id_1
29575_chem_comp_bond.atom_id_2
29576_chem_comp_bond.value_order
29577_chem_comp_bond.pdbx_aromatic_flag
29578_chem_comp_bond.pdbx_stereo_config
29579_chem_comp_bond.pdbx_ordinal
29580NPW O2 P DOUB N N 1
29581NPW O3 P SING N N 2
29582NPW P O2A SING N N 3
29583NPW P O1 SING N N 4
29584NPW O1 HO1 SING N N 5
29585NPW O3 HO3 SING N N 6
29586NPW O5E PA SING N N 7
29587NPW OA3 PA SING N N 8
29588NPW PA OA2 DOUB N N 9
29589NPW PA OA1 SING N N 10
29590NPW OB1 PB DOUB N N 11
29591NPW OB2 PB SING N N 12
29592NPW PB OA3 SING N N 13
29593NPW PB O5B SING N N 14
29594NPW N9A C1A SING N N 15
29595NPW C1A C2A SING N N 16
29596NPW C1A O4D SING N N 17
29597NPW C1A H1A SING N N 18
29598NPW N1C C1B SING N N 19
29599NPW C2B C1B SING N N 20
29600NPW C1B O4B SING N N 21
29601NPW C1B H1B SING N N 22
29602NPW C6C N1C SING N N 23
29603NPW N1C C2C SING N N 24
29604NPW N1D C6D DOUB Y N 25
29605NPW N1D C2D SING Y N 26
29606NPW O2A C2A SING N N 27
29607NPW C2A C3A SING N N 28
29608NPW C2A H2A SING N N 29
29609NPW O2B C2B SING N N 30
29610NPW C2B C3B SING N N 31
29611NPW C2B H2B SING N N 32
29612NPW O2B HO2B SING N N 33
29613NPW C3C C2C DOUB N N 34
29614NPW C2C H2C SING N N 35
29615NPW C2D N3D DOUB Y N 36
29616NPW C2D H2D SING N N 37
29617NPW C3A C4E SING N N 38
29618NPW C3A O3A SING N N 39
29619NPW C3A H3A SING N N 40
29620NPW O3A HO3A SING N N 41
29621NPW C3B C4B SING N N 42
29622NPW C3B O3B SING N N 43
29623NPW C3B H3B SING N N 44
29624NPW O3B HO3B SING N N 45
29625NPW C4C C3C SING N N 46
29626NPW C3C C7C SING N N 47
29627NPW N3D C4D SING Y N 48
29628NPW O4B C4B SING N N 49
29629NPW C5B C4B SING N N 50
29630NPW C4B H4B SING N N 51
29631NPW C4C C5C SING N N 52
29632NPW C4C H4C SING N N 53
29633NPW C4C H4CA SING N N 54
29634NPW C5A C4D DOUB Y N 55
29635NPW C4D N9A SING Y N 56
29636NPW O4D C4E SING N N 57
29637NPW C4E C5E SING N N 58
29638NPW C4E H4E SING N N 59
29639NPW C6D C5A SING Y N 60
29640NPW C5A N7A SING Y N 61
29641NPW O5B C5B SING N N 62
29642NPW C5B H5B SING N N 63
29643NPW C5B H5BA SING N N 64
29644NPW C5C C6C SING N N 65
29645NPW C5C H5C SING N N 66
29646NPW C5C H5CA SING N N 67
29647NPW C5E O5E SING N N 68
29648NPW C5E H5E SING N N 69
29649NPW C5E H5EA SING N N 70
29650NPW O6C C6C SING N N 71
29651NPW C6C H6C SING N N 72
29652NPW O6C HO6C SING N N 73
29653NPW N6D C6D SING N N 74
29654NPW N6D HN6D SING N N 75
29655NPW N6D HN6A SING N N 76
29656NPW N7A C8A DOUB Y N 77
29657NPW N7C C7C SING N N 78
29658NPW C7C O7C DOUB N N 79
29659NPW N7C HN7C SING N N 80
29660NPW N7C HN7A SING N N 81
29661NPW C8A N9A SING Y N 82
29662NPW C8A H8A SING N N 83
29663NPW OA1 HOA1 SING N N 84
29664NPW OB2 HOB2 SING N N 85
29665#
29666loop_
29667_pdbx_chem_comp_descriptor.comp_id
29668_pdbx_chem_comp_descriptor.type
29669_pdbx_chem_comp_descriptor.program
29670_pdbx_chem_comp_descriptor.program_version
29671_pdbx_chem_comp_descriptor.descriptor
29672NPW SMILES_CANONICAL CACTVS 3.370 "NC(=O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"
29673NPW SMILES CACTVS 3.370 "NC(=O)C1=CN([CH](O)CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O"
29674NPW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C(CC[C@@H]5O)C(=O)N)O)O)O)OP(=O)(O)O)N"
29675NPW SMILES "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=C(CCC5O)C(=O)N)O)O)O)OP(=O)(O)O)N"
29676NPW InChI InChI 1.03
29677;InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
29678;
29679NPW InChIKey InChI 1.03 SZKXTJUOKARGIY-VPHRTNKSSA-N
29680#
29681loop_
29682_pdbx_chem_comp_identifier.comp_id
29683_pdbx_chem_comp_identifier.type
29684_pdbx_chem_comp_identifier.program
29685_pdbx_chem_comp_identifier.program_version
29686_pdbx_chem_comp_identifier.identifier
29687NPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2
29688"[[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-oxidanyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate"
29689#
29690loop_
29691_pdbx_chem_comp_audit.comp_id
29692_pdbx_chem_comp_audit.action_type
29693_pdbx_chem_comp_audit.date
29694_pdbx_chem_comp_audit.processing_site
29695NPW "Create component" 2011-05-16 RCSB
29696NPW "Modify aromatic_flag" 2011-06-04 RCSB
29697NPW "Modify descriptor" 2011-06-04 RCSB
29698#
29699
29700
29701data_G6D
29702#
29703_chem_comp.id G6D
29704_chem_comp.name 6-DEOXY-ALPHA-D-GLUCOSE
29705_chem_comp.type "D-saccharide, alpha linking"
29706_chem_comp.pdbx_type ATOMS
29707_chem_comp.formula "C6 H12 O5"
29708_chem_comp.mon_nstd_parent_comp_id ?
29709_chem_comp.pdbx_synonyms D-Quinovose
29710_chem_comp.pdbx_formal_charge 0
29711_chem_comp.pdbx_initial_date 1999-08-04
29712_chem_comp.pdbx_modified_date 2019-12-09
29713_chem_comp.pdbx_ambiguous_flag N
29714_chem_comp.pdbx_release_status REL
29715_chem_comp.pdbx_replaced_by ?
29716_chem_comp.pdbx_replaces GLW
29717_chem_comp.formula_weight 164.156
29718_chem_comp.one_letter_code ?
29719_chem_comp.three_letter_code G6D
29720_chem_comp.pdbx_model_coordinates_details ?
29721_chem_comp.pdbx_model_coordinates_missing_flag N
29722_chem_comp.pdbx_ideal_coordinates_details Corina
29723_chem_comp.pdbx_ideal_coordinates_missing_flag N
29724_chem_comp.pdbx_model_coordinates_db_code 1B2Y
29725_chem_comp.pdbx_subcomponent_list ?
29726_chem_comp.pdbx_processing_site PDBJ
29727#
29728loop_
29729_chem_comp_atom.comp_id
29730_chem_comp_atom.atom_id
29731_chem_comp_atom.alt_atom_id
29732_chem_comp_atom.type_symbol
29733_chem_comp_atom.charge
29734_chem_comp_atom.pdbx_align
29735_chem_comp_atom.pdbx_aromatic_flag
29736_chem_comp_atom.pdbx_leaving_atom_flag
29737_chem_comp_atom.pdbx_stereo_config
29738_chem_comp_atom.model_Cartn_x
29739_chem_comp_atom.model_Cartn_y
29740_chem_comp_atom.model_Cartn_z
29741_chem_comp_atom.pdbx_model_Cartn_x_ideal
29742_chem_comp_atom.pdbx_model_Cartn_y_ideal
29743_chem_comp_atom.pdbx_model_Cartn_z_ideal
29744_chem_comp_atom.pdbx_component_atom_id
29745_chem_comp_atom.pdbx_component_comp_id
29746_chem_comp_atom.pdbx_ordinal
29747G6D C1 C1 C 0 1 N N S 24.522 3.027 45.032 -0.845 1.417 -0.243 C1 G6D 1
29748G6D O2 O2 O 0 1 N N N 23.895 3.507 42.722 -2.707 -0.123 -0.142 O2 G6D 2
29749G6D C2 C2 C 0 1 N N R 24.413 2.502 43.591 -1.345 0.004 -0.554 C2 G6D 3
29750G6D C3 C3 C 0 1 N N S 23.518 1.276 43.558 -0.484 -1.012 0.203 C3 G6D 4
29751G6D O3 O3 O 0 1 N N N 23.460 0.747 42.243 -0.896 -2.337 -0.138 O3 G6D 5
29752G6D C4 C4 C 0 1 N N S 24.093 0.235 44.500 0.984 -0.814 -0.189 C4 G6D 6
29753G6D O4 O4 O 0 1 N N N 23.244 -0.903 44.507 1.804 -1.708 0.567 O4 G6D 7
29754G6D C5 C5 C 0 1 N N R 24.183 0.829 45.903 1.393 0.631 0.109 C5 G6D 8
29755G6D O5 O5 O 0 1 N N N 25.015 1.999 45.872 0.534 1.524 -0.603 O5 G6D 9
29756G6D C6 C6 C 0 1 N N N 24.728 -0.184 46.913 2.840 0.853 -0.336 C6 G6D 10
29757G6D O1 O1 O 0 1 N Y N 23.285 3.525 45.467 -0.995 1.678 1.154 O1 G6D 11
29758G6D H1 H1 H 0 1 N N N 25.251 3.851 45.021 -1.427 2.142 -0.813 H1 G6D 12
29759G6D HO2 HO2 H 0 1 N Y N 23.836 3.163 41.839 -3.309 0.495 -0.579 HO2 G6D 13
29760G6D HC2 HC2 H 0 1 N N N 25.419 2.207 43.257 -1.270 -0.181 -1.626 HC2 G6D 14
29761G6D HC3 HC3 H 0 1 N N N 22.512 1.557 43.904 -0.600 -0.860 1.276 HC3 G6D 15
29762G6D HO3 HO3 H 0 1 N Y N 22.898 -0.019 42.234 -1.819 -2.530 0.076 HO3 G6D 16
29763G6D HC4 HC4 H 0 1 N N N 25.103 -0.040 44.161 1.107 -1.018 -1.252 HC4 G6D 17
29764G6D HO4 HO4 H 0 1 N Y N 23.598 -1.559 45.095 2.748 -1.637 0.369 HO4 G6D 18
29765G6D HC5 HC5 H 0 1 N N N 23.169 1.113 46.219 1.308 0.820 1.179 HC5 G6D 19
29766G6D HC61 HC61 H 0 0 N N N 24.778 0.281 47.909 2.924 0.664 -1.406 HC61 G6D 20
29767G6D HC62 HC62 H 0 0 N N N 24.063 -1.059 46.950 3.131 1.881 -0.124 HC62 G6D 21
29768G6D HC63 HC63 H 0 0 N N N 25.735 -0.502 46.606 3.495 0.170 0.206 HC63 G6D 22
29769G6D HO1 HO1 H 0 1 N Y N 23.368 3.845 46.358 -0.698 2.558 1.424 HO1 G6D 23
29770#
29771loop_
29772_chem_comp_bond.comp_id
29773_chem_comp_bond.atom_id_1
29774_chem_comp_bond.atom_id_2
29775_chem_comp_bond.value_order
29776_chem_comp_bond.pdbx_aromatic_flag
29777_chem_comp_bond.pdbx_stereo_config
29778_chem_comp_bond.pdbx_ordinal
29779G6D C1 C2 SING N N 1
29780G6D C1 O5 SING N N 2
29781G6D C1 O1 SING N N 3
29782G6D C1 H1 SING N N 4
29783G6D O2 C2 SING N N 5
29784G6D O2 HO2 SING N N 6
29785G6D C2 C3 SING N N 7
29786G6D C2 HC2 SING N N 8
29787G6D C3 O3 SING N N 9
29788G6D C3 C4 SING N N 10
29789G6D C3 HC3 SING N N 11
29790G6D O3 HO3 SING N N 12
29791G6D C4 O4 SING N N 13
29792G6D C4 C5 SING N N 14
29793G6D C4 HC4 SING N N 15
29794G6D O4 HO4 SING N N 16
29795G6D C5 O5 SING N N 17
29796G6D C5 C6 SING N N 18
29797G6D C5 HC5 SING N N 19
29798G6D C6 HC61 SING N N 20
29799G6D C6 HC62 SING N N 21
29800G6D C6 HC63 SING N N 22
29801G6D O1 HO1 SING N N 23
29802#
29803loop_
29804_pdbx_chem_comp_descriptor.comp_id
29805_pdbx_chem_comp_descriptor.type
29806_pdbx_chem_comp_descriptor.program
29807_pdbx_chem_comp_descriptor.program_version
29808_pdbx_chem_comp_descriptor.descriptor
29809G6D SMILES ACDLabs 12.01 "C1(C(O)C(O)C(O)C(O1)C)O"
29810G6D InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1"
29811G6D InChIKey InChI 1.03 SHZGCJCMOBCMKK-DVKNGEFBSA-N
29812G6D SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"
29813G6D SMILES CACTVS 3.385 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
29814G6D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O"
29815G6D SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)O)O)O)O"
29816#
29817loop_
29818_pdbx_chem_comp_identifier.comp_id
29819_pdbx_chem_comp_identifier.type
29820_pdbx_chem_comp_identifier.program
29821_pdbx_chem_comp_identifier.program_version
29822_pdbx_chem_comp_identifier.identifier
29823G6D "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-alpha-D-glucopyranose
29824G6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol"
29825G6D "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DQuipa
29826G6D "COMMON NAME" GMML 1.0 a-D-quinovopyranose
29827G6D "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-6-deoxy-Glcp
29828G6D "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Qui
29829#
29830loop_
29831_pdbx_chem_comp_feature.comp_id
29832_pdbx_chem_comp_feature.source
29833_pdbx_chem_comp_feature.type
29834_pdbx_chem_comp_feature.value
29835G6D PDB "CARBOHYDRATE ISOMER" D
29836G6D PDB "CARBOHYDRATE RING" pyranose
29837G6D PDB "CARBOHYDRATE ANOMER" alpha
29838#
29839loop_
29840_pdbx_chem_comp_audit.comp_id
29841_pdbx_chem_comp_audit.action_type
29842_pdbx_chem_comp_audit.date
29843_pdbx_chem_comp_audit.processing_site
29844G6D "Create component" 1999-08-04 PDBJ
29845G6D "Modify descriptor" 2011-06-04 RCSB
29846G6D "Modify atom id" 2017-10-13 RCSB
29847G6D "Other modification" 2019-08-12 RCSB
29848G6D "Other modification" 2019-12-19 RCSB
29849#
29850
29851
29852data_FUC
29853#
29854_chem_comp.id FUC
29855_chem_comp.name ALPHA-L-FUCOSE
29856_chem_comp.type "L-saccharide, alpha linking"
29857_chem_comp.pdbx_type ATOMS
29858_chem_comp.formula "C6 H12 O5"
29859_chem_comp.mon_nstd_parent_comp_id ?
29860_chem_comp.pdbx_synonyms ?
29861_chem_comp.pdbx_formal_charge 0
29862_chem_comp.pdbx_initial_date 1999-07-08
29863_chem_comp.pdbx_modified_date 2019-12-09
29864_chem_comp.pdbx_ambiguous_flag N
29865_chem_comp.pdbx_release_status REL
29866_chem_comp.pdbx_replaced_by ?
29867_chem_comp.pdbx_replaces ?
29868_chem_comp.formula_weight 164.156
29869_chem_comp.one_letter_code ?
29870_chem_comp.three_letter_code FUC
29871_chem_comp.pdbx_model_coordinates_details ?
29872_chem_comp.pdbx_model_coordinates_missing_flag N
29873_chem_comp.pdbx_ideal_coordinates_details ?
29874_chem_comp.pdbx_ideal_coordinates_missing_flag N
29875_chem_comp.pdbx_model_coordinates_db_code 1AX0
29876_chem_comp.pdbx_subcomponent_list ?
29877_chem_comp.pdbx_processing_site PDBJ
29878#
29879loop_
29880_chem_comp_atom.comp_id
29881_chem_comp_atom.atom_id
29882_chem_comp_atom.alt_atom_id
29883_chem_comp_atom.type_symbol
29884_chem_comp_atom.charge
29885_chem_comp_atom.pdbx_align
29886_chem_comp_atom.pdbx_aromatic_flag
29887_chem_comp_atom.pdbx_leaving_atom_flag
29888_chem_comp_atom.pdbx_stereo_config
29889_chem_comp_atom.model_Cartn_x
29890_chem_comp_atom.model_Cartn_y
29891_chem_comp_atom.model_Cartn_z
29892_chem_comp_atom.pdbx_model_Cartn_x_ideal
29893_chem_comp_atom.pdbx_model_Cartn_y_ideal
29894_chem_comp_atom.pdbx_model_Cartn_z_ideal
29895_chem_comp_atom.pdbx_component_atom_id
29896_chem_comp_atom.pdbx_component_comp_id
29897_chem_comp_atom.pdbx_ordinal
29898FUC C1 C1 C 0 1 N N R -7.415 -4.708 4.071 1.410 0.468 -0.410 C1 FUC 1
29899FUC C2 C2 C 0 1 N N S -7.978 -3.315 4.329 0.120 0.513 -1.233 C2 FUC 2
29900FUC C3 C3 C 0 1 N N R -8.027 -2.528 3.024 -0.831 -0.576 -0.728 C3 FUC 3
29901FUC C4 C4 C 0 1 N N S -8.835 -3.301 1.987 -1.016 -0.402 0.783 C4 FUC 4
29902FUC C5 C5 C 0 1 N N S -8.262 -4.708 1.820 0.359 -0.379 1.454 C5 FUC 5
29903FUC C6 C6 C 0 1 N N N -9.101 -5.570 0.898 0.185 -0.241 2.967 C6 FUC 6
29904FUC O1 O1 O 0 1 N Y N -6.071 -4.612 3.693 2.007 -0.823 -0.535 O1 FUC 7
29905FUC O2 O2 O 0 1 N N N -7.160 -2.636 5.269 0.424 0.284 -2.610 O2 FUC 8
29906FUC O3 O3 O 0 1 N N N -8.624 -1.259 3.250 -2.094 -0.452 -1.385 O3 FUC 9
29907FUC O4 O4 O 0 1 N N N -10.192 -3.382 2.400 -1.700 0.824 1.044 O4 FUC 10
29908FUC O5 O5 O 0 1 N N N -8.205 -5.378 3.096 1.116 0.724 0.961 O5 FUC 11
29909FUC H1 H1 H 0 1 N N N -7.457 -5.315 5.005 2.101 1.225 -0.780 H1 FUC 12
29910FUC H2 H2 H 0 1 N N N -9.010 -3.406 4.739 -0.350 1.489 -1.121 H2 FUC 13
29911FUC H3 H3 H 0 1 N N N -6.988 -2.381 2.645 -0.406 -1.558 -0.935 H3 FUC 14
29912FUC H4 H4 H 0 1 N N N -8.777 -2.767 1.009 -1.598 -1.235 1.178 H4 FUC 15
29913FUC H5 H5 H 0 1 N N N -7.245 -4.579 1.379 0.886 -1.307 1.232 H5 FUC 16
29914FUC H61 1H6 H 0 1 N N N -8.683 -6.596 0.776 1.164 -0.226 3.446 H61 FUC 17
29915FUC H62 2H6 H 0 1 N N N -10.162 -5.606 1.238 -0.341 0.686 3.190 H62 FUC 18
29916FUC H63 3H6 H 0 1 N N N -9.246 -5.076 -0.090 -0.391 -1.085 3.345 H63 FUC 19
29917FUC HO1 HO1 H 0 1 N Y N -5.720 -5.480 3.532 2.818 -0.808 -0.008 HO1 FUC 20
29918FUC HO2 HO2 H 0 1 N Y N -7.510 -1.767 5.429 1.029 0.986 -2.884 HO2 FUC 21
29919FUC HO3 HO3 H 0 1 N Y N -8.654 -0.768 2.436 -1.928 -0.555 -2.332 HO3 FUC 22
29920FUC HO4 HO4 H 0 1 N Y N -10.695 -3.863 1.754 -1.794 0.893 2.004 HO4 FUC 23
29921#
29922loop_
29923_chem_comp_bond.comp_id
29924_chem_comp_bond.atom_id_1
29925_chem_comp_bond.atom_id_2
29926_chem_comp_bond.value_order
29927_chem_comp_bond.pdbx_aromatic_flag
29928_chem_comp_bond.pdbx_stereo_config
29929_chem_comp_bond.pdbx_ordinal
29930FUC C1 C2 SING N N 1
29931FUC C1 O1 SING N N 2
29932FUC C1 O5 SING N N 3
29933FUC C1 H1 SING N N 4
29934FUC C2 C3 SING N N 5
29935FUC C2 O2 SING N N 6
29936FUC C2 H2 SING N N 7
29937FUC C3 C4 SING N N 8
29938FUC C3 O3 SING N N 9
29939FUC C3 H3 SING N N 10
29940FUC C4 C5 SING N N 11
29941FUC C4 O4 SING N N 12
29942FUC C4 H4 SING N N 13
29943FUC C5 C6 SING N N 14
29944FUC C5 O5 SING N N 15
29945FUC C5 H5 SING N N 16
29946FUC C6 H61 SING N N 17
29947FUC C6 H62 SING N N 18
29948FUC C6 H63 SING N N 19
29949FUC O1 HO1 SING N N 20
29950FUC O2 HO2 SING N N 21
29951FUC O3 HO3 SING N N 22
29952FUC O4 HO4 SING N N 23
29953#
29954loop_
29955_pdbx_chem_comp_descriptor.comp_id
29956_pdbx_chem_comp_descriptor.type
29957_pdbx_chem_comp_descriptor.program
29958_pdbx_chem_comp_descriptor.program_version
29959_pdbx_chem_comp_descriptor.descriptor
29960FUC SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C"
29961FUC SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O"
29962FUC SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
29963FUC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O"
29964FUC SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)O"
29965FUC InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1"
29966FUC InChIKey InChI 1.03 SHZGCJCMOBCMKK-SXUWKVJYSA-N
29967#
29968loop_
29969_pdbx_chem_comp_identifier.comp_id
29970_pdbx_chem_comp_identifier.type
29971_pdbx_chem_comp_identifier.program
29972_pdbx_chem_comp_identifier.program_version
29973_pdbx_chem_comp_identifier.identifier
29974FUC "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-alpha-L-galactopyranose
29975FUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol"
29976FUC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFucpa
29977FUC "COMMON NAME" GMML 1.0 a-L-fucopyranose
29978FUC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Fucp
29979FUC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fuc
29980#
29981loop_
29982_pdbx_chem_comp_feature.comp_id
29983_pdbx_chem_comp_feature.source
29984_pdbx_chem_comp_feature.type
29985_pdbx_chem_comp_feature.value
29986FUC PDB "CARBOHYDRATE ISOMER" L
29987FUC PDB "CARBOHYDRATE RING" pyranose
29988FUC PDB "CARBOHYDRATE ANOMER" alpha
29989#
29990loop_
29991_pdbx_chem_comp_audit.comp_id
29992_pdbx_chem_comp_audit.action_type
29993_pdbx_chem_comp_audit.date
29994_pdbx_chem_comp_audit.processing_site
29995FUC "Create component" 1999-07-08 PDBJ
29996FUC "Modify descriptor" 2011-06-04 RCSB
29997FUC "Other modification" 2019-08-12 RCSB
29998FUC "Other modification" 2019-12-19 RCSB
29999#
30000
30001
30002data_BDR
30003#
30004_chem_comp.id BDR
30005_chem_comp.name BETA-D-RIBOFURANOSYL
30006_chem_comp.type "D-saccharide, beta linking"
30007_chem_comp.pdbx_type ATOMS
30008_chem_comp.formula "C5 H10 O5"
30009_chem_comp.mon_nstd_parent_comp_id ?
30010_chem_comp.pdbx_synonyms ?
30011_chem_comp.pdbx_formal_charge 0
30012_chem_comp.pdbx_initial_date 1999-07-08
30013_chem_comp.pdbx_modified_date 2019-12-09
30014_chem_comp.pdbx_ambiguous_flag N
30015_chem_comp.pdbx_release_status REL
30016_chem_comp.pdbx_replaced_by ?
30017_chem_comp.pdbx_replaces ?
30018_chem_comp.formula_weight 150.130
30019_chem_comp.one_letter_code ?
30020_chem_comp.three_letter_code BDR
30021_chem_comp.pdbx_model_coordinates_details ?
30022_chem_comp.pdbx_model_coordinates_missing_flag N
30023_chem_comp.pdbx_ideal_coordinates_details ?
30024_chem_comp.pdbx_ideal_coordinates_missing_flag N
30025_chem_comp.pdbx_model_coordinates_db_code 1AT8
30026_chem_comp.pdbx_subcomponent_list ?
30027_chem_comp.pdbx_processing_site EBI
30028#
30029loop_
30030_chem_comp_atom.comp_id
30031_chem_comp_atom.atom_id
30032_chem_comp_atom.alt_atom_id
30033_chem_comp_atom.type_symbol
30034_chem_comp_atom.charge
30035_chem_comp_atom.pdbx_align
30036_chem_comp_atom.pdbx_aromatic_flag
30037_chem_comp_atom.pdbx_leaving_atom_flag
30038_chem_comp_atom.pdbx_stereo_config
30039_chem_comp_atom.model_Cartn_x
30040_chem_comp_atom.model_Cartn_y
30041_chem_comp_atom.model_Cartn_z
30042_chem_comp_atom.pdbx_model_Cartn_x_ideal
30043_chem_comp_atom.pdbx_model_Cartn_y_ideal
30044_chem_comp_atom.pdbx_model_Cartn_z_ideal
30045_chem_comp_atom.pdbx_component_atom_id
30046_chem_comp_atom.pdbx_component_comp_id
30047_chem_comp_atom.pdbx_ordinal
30048BDR C4 C4 C 0 1 N N R -4.330 -2.538 4.714 0.289 -0.315 0.986 C4 BDR 1
30049BDR O O O 0 1 N N N -3.076 -1.837 4.556 -1.069 -0.337 0.516 O BDR 2
30050BDR C1 C1 C 0 1 N N R -2.062 -2.772 4.202 -1.015 -0.388 -0.925 C1 BDR 3
30051BDR O1 O1 O 0 1 N Y N -0.803 -2.340 4.571 -2.244 0.072 -1.491 O1 BDR 4
30052BDR C2 C2 C 0 1 N N R -2.502 -4.036 4.948 0.147 0.573 -1.279 C2 BDR 5
30053BDR O2 O2 O 0 1 N N N -1.797 -5.278 4.800 0.718 0.238 -2.545 O2 BDR 6
30054BDR C3 C3 C 0 1 N N S -3.998 -4.041 4.547 1.153 0.302 -0.130 C3 BDR 7
30055BDR O3 O3 O 0 1 N N N -4.147 -4.337 3.155 2.163 -0.615 -0.555 O3 BDR 8
30056BDR C5 C5 C 0 1 N N N -4.986 -2.061 6.023 0.387 0.536 2.252 C5 BDR 9
30057BDR O5 O5 O 0 1 N N N -6.210 -2.713 6.332 -0.422 -0.039 3.279 O5 BDR 10
30058BDR H4 H4 H 0 1 N N N -4.994 -2.238 3.890 0.624 -1.331 1.195 H4 BDR 11
30059BDR H1 H1 H 0 1 N N N -2.137 -2.940 3.121 -0.793 -1.400 -1.265 H1 BDR 12
30060BDR HO1 HO1 H 0 1 N Y N -0.126 -2.963 4.334 -2.937 -0.525 -1.180 HO1 BDR 13
30061BDR H2 H2 H 0 1 N N N -2.475 -3.770 6.024 -0.188 1.609 -1.267 H2 BDR 14
30062BDR HO2 HO2 H 0 1 N Y N -1.410 -5.424 5.695 0.017 0.339 -3.203 HO2 BDR 15
30063BDR H3 H3 H 0 1 N N N -4.568 -4.742 5.177 1.604 1.234 0.209 H3 BDR 16
30064BDR HO3 HO3 H 0 1 N Y N -3.943 -5.259 3.052 2.629 -0.196 -1.291 HO3 BDR 17
30065BDR H51 1H5 H 0 1 N N N -5.135 -0.966 5.970 0.039 1.547 2.039 H51 BDR 18
30066BDR H52 2H5 H 0 1 N N N -4.299 -2.247 6.858 1.425 0.573 2.586 H52 BDR 19
30067BDR H5 H5 H 0 1 N Y N -6.834 -2.451 5.611 -0.331 0.526 4.057 H5 BDR 20
30068#
30069loop_
30070_chem_comp_bond.comp_id
30071_chem_comp_bond.atom_id_1
30072_chem_comp_bond.atom_id_2
30073_chem_comp_bond.value_order
30074_chem_comp_bond.pdbx_aromatic_flag
30075_chem_comp_bond.pdbx_stereo_config
30076_chem_comp_bond.pdbx_ordinal
30077BDR C4 O SING N N 1
30078BDR C4 C3 SING N N 2
30079BDR C4 C5 SING N N 3
30080BDR C4 H4 SING N N 4
30081BDR O C1 SING N N 5
30082BDR C1 O1 SING N N 6
30083BDR C1 C2 SING N N 7
30084BDR C1 H1 SING N N 8
30085BDR O1 HO1 SING N N 9
30086BDR C2 O2 SING N N 10
30087BDR C2 C3 SING N N 11
30088BDR C2 H2 SING N N 12
30089BDR O2 HO2 SING N N 13
30090BDR C3 O3 SING N N 14
30091BDR C3 H3 SING N N 15
30092BDR O3 HO3 SING N N 16
30093BDR C5 O5 SING N N 17
30094BDR C5 H51 SING N N 18
30095BDR C5 H52 SING N N 19
30096BDR O5 H5 SING N N 20
30097#
30098loop_
30099_pdbx_chem_comp_descriptor.comp_id
30100_pdbx_chem_comp_descriptor.type
30101_pdbx_chem_comp_descriptor.program
30102_pdbx_chem_comp_descriptor.program_version
30103_pdbx_chem_comp_descriptor.descriptor
30104BDR SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
30105BDR SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O"
30106BDR SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
30107BDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O"
30108BDR SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
30109BDR InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1"
30110BDR InChIKey InChI 1.03 HMFHBZSHGGEWLO-TXICZTDVSA-N
30111#
30112loop_
30113_pdbx_chem_comp_identifier.comp_id
30114_pdbx_chem_comp_identifier.type
30115_pdbx_chem_comp_identifier.program
30116_pdbx_chem_comp_identifier.program_version
30117_pdbx_chem_comp_identifier.identifier
30118BDR "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-ribofuranose
30119BDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"
30120BDR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DRibfb
30121BDR "COMMON NAME" GMML 1.0 b-D-ribofuranose
30122BDR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Ribf
30123BDR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rib
30124#
30125loop_
30126_pdbx_chem_comp_feature.comp_id
30127_pdbx_chem_comp_feature.source
30128_pdbx_chem_comp_feature.type
30129_pdbx_chem_comp_feature.value
30130BDR PDB "CARBOHYDRATE ISOMER" D
30131BDR PDB "CARBOHYDRATE RING" furanose
30132BDR PDB "CARBOHYDRATE ANOMER" beta
30133#
30134loop_
30135_pdbx_chem_comp_audit.comp_id
30136_pdbx_chem_comp_audit.action_type
30137_pdbx_chem_comp_audit.date
30138_pdbx_chem_comp_audit.processing_site
30139BDR "Create component" 1999-07-08 EBI
30140BDR "Modify descriptor" 2011-06-04 RCSB
30141BDR "Other modification" 2019-08-12 RCSB
30142BDR "Other modification" 2019-12-19 RCSB
30143#
30144
30145
30146data_BM3
30147#
30148_chem_comp.id BM3
30149_chem_comp.name "2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE"
30150_chem_comp.type "D-saccharide, alpha linking"
30151_chem_comp.pdbx_type ATOMS
30152_chem_comp.formula "C8 H15 N O6"
30153_chem_comp.mon_nstd_parent_comp_id ?
30154_chem_comp.pdbx_synonyms ?
30155_chem_comp.pdbx_formal_charge 0
30156_chem_comp.pdbx_initial_date 2006-08-03
30157_chem_comp.pdbx_modified_date 2019-12-09
30158_chem_comp.pdbx_ambiguous_flag ?
30159_chem_comp.pdbx_release_status REL
30160_chem_comp.pdbx_replaced_by ?
30161_chem_comp.pdbx_replaces ?
30162_chem_comp.formula_weight 221.208
30163_chem_comp.one_letter_code ?
30164_chem_comp.three_letter_code BM3
30165_chem_comp.pdbx_model_coordinates_details ?
30166_chem_comp.pdbx_model_coordinates_missing_flag N
30167_chem_comp.pdbx_ideal_coordinates_details ?
30168_chem_comp.pdbx_ideal_coordinates_missing_flag N
30169_chem_comp.pdbx_model_coordinates_db_code 2J0G
30170_chem_comp.pdbx_subcomponent_list ?
30171_chem_comp.pdbx_processing_site RCSB
30172#
30173loop_
30174_chem_comp_atom.comp_id
30175_chem_comp_atom.atom_id
30176_chem_comp_atom.alt_atom_id
30177_chem_comp_atom.type_symbol
30178_chem_comp_atom.charge
30179_chem_comp_atom.pdbx_align
30180_chem_comp_atom.pdbx_aromatic_flag
30181_chem_comp_atom.pdbx_leaving_atom_flag
30182_chem_comp_atom.pdbx_stereo_config
30183_chem_comp_atom.model_Cartn_x
30184_chem_comp_atom.model_Cartn_y
30185_chem_comp_atom.model_Cartn_z
30186_chem_comp_atom.pdbx_model_Cartn_x_ideal
30187_chem_comp_atom.pdbx_model_Cartn_y_ideal
30188_chem_comp_atom.pdbx_model_Cartn_z_ideal
30189_chem_comp_atom.pdbx_component_atom_id
30190_chem_comp_atom.pdbx_component_comp_id
30191_chem_comp_atom.pdbx_ordinal
30192BM3 C1 C1 C 0 1 N N S 71.566 23.405 -2.298 2.237 0.096 -1.738 C1 BM3 1
30193BM3 O1 O1 O 0 1 N Y N 72.309 24.387 -3.047 1.155 -0.456 -2.483 O1 BM3 2
30194BM3 C2 C2 C 0 1 N N S 71.895 22.986 -0.951 2.117 -0.329 -0.272 C2 BM3 3
30195BM3 N2 N2 N 0 1 N N N 71.111 22.152 -0.145 3.364 -0.076 0.421 N2 BM3 4
30196BM3 C7 C7 C 0 1 N N N 70.473 22.483 1.013 4.390 -0.998 0.485 C7 BM3 5
30197BM3 O7 O7 O 0 1 N N N 70.978 22.398 2.132 4.397 -2.117 -0.012 O7 BM3 6
30198BM3 C8 C8 C 0 1 N N N 69.050 22.925 0.940 5.582 -0.524 1.249 C8 BM3 7
30199BM3 C3 C3 C 0 1 N N R 73.380 22.685 -1.108 0.944 0.386 0.406 C3 BM3 8
30200BM3 O3 O3 O 0 1 N N N 74.039 22.153 0.075 0.936 0.084 1.799 O3 BM3 9
30201BM3 C4 C4 C 0 1 N N S 73.389 21.541 -2.244 1.011 1.898 0.186 C4 BM3 10
30202BM3 O4 O4 O 0 1 N N N 74.702 21.014 -2.542 -0.199 2.470 0.678 O4 BM3 11
30203BM3 C5 C5 C 0 1 N N R 72.548 21.834 -3.550 1.177 2.209 -1.307 C5 BM3 12
30204BM3 C6 C6 C 0 1 N N N 72.385 20.471 -4.296 1.397 3.698 -1.560 C6 BM3 13
30205BM3 O6 O6 O 0 1 N N N 73.327 20.672 -5.758 1.551 3.900 -2.953 O6 BM3 14
30206BM3 O5 O5 O 0 1 N N N 71.199 22.310 -3.093 2.306 1.521 -1.853 O5 BM3 15
30207BM3 H1 H1 H 0 1 N N N 70.588 23.920 -2.148 3.158 -0.304 -2.174 H1 BM3 16
30208BM3 HA HA H 0 1 N Y N 72.093 24.662 -3.930 1.505 -0.670 -3.363 HA BM3 17
30209BM3 H2 H2 H 0 1 N N N 71.896 23.947 -0.386 1.960 -1.412 -0.201 H2 BM3 18
30210BM3 HB HB H 0 1 N N N 71.005 21.188 -0.460 3.489 0.820 0.880 HB BM3 19
30211BM3 H3 H3 H 0 1 N N N 73.918 23.591 -1.472 -0.003 0.003 0.005 H3 BM3 20
30212BM3 H8C1 1H8C H 0 0 N N N 68.528 23.196 1.887 5.816 -1.173 2.108 H8C1 BM3 21
30213BM3 H8C2 2H8C H 0 0 N N N 68.455 22.146 0.409 6.497 -0.512 0.635 H8C2 BM3 22
30214BM3 H8C3 3H8C H 0 0 N N N 68.972 23.778 0.227 5.501 0.492 1.667 H8C3 BM3 23
30215BM3 HC HC H 0 1 N Y N 74.965 21.965 -0.023 0.809 0.926 2.262 HC BM3 24
30216BM3 H4 H4 H 0 1 N N N 72.857 20.685 -1.768 1.835 2.325 0.769 H4 BM3 25
30217BM3 HD HD H 0 1 N Y N 74.707 20.340 -3.211 -0.508 3.089 -0.002 HD BM3 26
30218BM3 H5 H5 H 0 1 N N N 73.050 22.593 -4.195 0.274 1.920 -1.860 H5 BM3 27
30219BM3 H6C1 1H6C H 0 0 N N N 71.326 20.168 -4.471 2.297 4.033 -1.045 H6C1 BM3 28
30220BM3 H6C2 2H6C H 0 0 N N N 72.666 19.580 -3.688 0.537 4.267 -1.206 H6C2 BM3 29
30221BM3 H6 H6 H 0 1 N Y N 73.228 19.843 -6.212 2.462 3.647 -3.179 H6 BM3 30
30222#
30223loop_
30224_chem_comp_bond.comp_id
30225_chem_comp_bond.atom_id_1
30226_chem_comp_bond.atom_id_2
30227_chem_comp_bond.value_order
30228_chem_comp_bond.pdbx_aromatic_flag
30229_chem_comp_bond.pdbx_stereo_config
30230_chem_comp_bond.pdbx_ordinal
30231BM3 C1 O1 SING N N 1
30232BM3 C1 C2 SING N N 2
30233BM3 C1 O5 SING N N 3
30234BM3 C1 H1 SING N N 4
30235BM3 O1 HA SING N N 5
30236BM3 C2 N2 SING N N 6
30237BM3 C2 C3 SING N N 7
30238BM3 C2 H2 SING N N 8
30239BM3 N2 C7 SING N N 9
30240BM3 N2 HB SING N N 10
30241BM3 C7 O7 DOUB N N 11
30242BM3 C7 C8 SING N N 12
30243BM3 C8 H8C1 SING N N 13
30244BM3 C8 H8C2 SING N N 14
30245BM3 C8 H8C3 SING N N 15
30246BM3 C3 O3 SING N N 16
30247BM3 C3 C4 SING N N 17
30248BM3 C3 H3 SING N N 18
30249BM3 O3 HC SING N N 19
30250BM3 C4 O4 SING N N 20
30251BM3 C4 C5 SING N N 21
30252BM3 C4 H4 SING N N 22
30253BM3 O4 HD SING N N 23
30254BM3 C5 C6 SING N N 24
30255BM3 C5 O5 SING N N 25
30256BM3 C5 H5 SING N N 26
30257BM3 C6 O6 SING N N 27
30258BM3 C6 H6C1 SING N N 28
30259BM3 C6 H6C2 SING N N 29
30260BM3 O6 H6 SING N N 30
30261#
30262loop_
30263_pdbx_chem_comp_descriptor.comp_id
30264_pdbx_chem_comp_descriptor.type
30265_pdbx_chem_comp_descriptor.program
30266_pdbx_chem_comp_descriptor.program_version
30267_pdbx_chem_comp_descriptor.descriptor
30268BM3 SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
30269BM3 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O"
30270BM3 SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
30271BM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O"
30272BM3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
30273BM3 InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1"
30274BM3 InChIKey InChI 1.03 OVRNDRQMDRJTHS-UOLFYFMNSA-N
30275#
30276loop_
30277_pdbx_chem_comp_identifier.comp_id
30278_pdbx_chem_comp_identifier.type
30279_pdbx_chem_comp_identifier.program
30280_pdbx_chem_comp_identifier.program_version
30281_pdbx_chem_comp_identifier.identifier
30282BM3 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-alpha-D-mannopyranose"
30283BM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide"
30284BM3 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpNAca
30285BM3 "COMMON NAME" GMML 1.0 N-acetyl-a-D-mannopyranosamine
30286BM3 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-ManpNAc
30287BM3 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 ManNAc
30288#
30289loop_
30290_pdbx_chem_comp_feature.comp_id
30291_pdbx_chem_comp_feature.source
30292_pdbx_chem_comp_feature.type
30293_pdbx_chem_comp_feature.value
30294BM3 PDB "CARBOHYDRATE ISOMER" D
30295BM3 PDB "CARBOHYDRATE RING" pyranose
30296BM3 PDB "CARBOHYDRATE ANOMER" alpha
30297#
30298loop_
30299_pdbx_chem_comp_audit.comp_id
30300_pdbx_chem_comp_audit.action_type
30301_pdbx_chem_comp_audit.date
30302_pdbx_chem_comp_audit.processing_site
30303BM3 "Create component" 2006-08-03 RCSB
30304BM3 "Modify descriptor" 2011-06-04 RCSB
30305BM3 "Other modification" 2019-08-12 RCSB
30306BM3 "Other modification" 2019-12-19 RCSB
30307#
30308
30309
30310data_NA
30311#
30312_chem_comp.id NA
30313_chem_comp.name "SODIUM ION"
30314_chem_comp.type NON-POLYMER
30315_chem_comp.pdbx_type HETAI
30316_chem_comp.formula Na
30317_chem_comp.mon_nstd_parent_comp_id ?
30318_chem_comp.pdbx_synonyms ?
30319_chem_comp.pdbx_formal_charge 1
30320_chem_comp.pdbx_initial_date 1999-07-08
30321_chem_comp.pdbx_modified_date 2011-06-04
30322_chem_comp.pdbx_ambiguous_flag N
30323_chem_comp.pdbx_release_status REL
30324_chem_comp.pdbx_replaced_by ?
30325_chem_comp.pdbx_replaces ?
30326_chem_comp.formula_weight 22.990
30327_chem_comp.one_letter_code ?
30328_chem_comp.three_letter_code NA
30329_chem_comp.pdbx_model_coordinates_details ?
30330_chem_comp.pdbx_model_coordinates_missing_flag N
30331_chem_comp.pdbx_ideal_coordinates_details ?
30332_chem_comp.pdbx_ideal_coordinates_missing_flag N
30333_chem_comp.pdbx_model_coordinates_db_code ?
30334_chem_comp.pdbx_subcomponent_list ?
30335_chem_comp.pdbx_processing_site RCSB
30336#
30337_chem_comp_atom.comp_id NA
30338_chem_comp_atom.atom_id NA
30339_chem_comp_atom.alt_atom_id NA
30340_chem_comp_atom.type_symbol NA
30341_chem_comp_atom.charge 1
30342_chem_comp_atom.pdbx_align 0
30343_chem_comp_atom.pdbx_aromatic_flag N
30344_chem_comp_atom.pdbx_leaving_atom_flag N
30345_chem_comp_atom.pdbx_stereo_config N
30346_chem_comp_atom.model_Cartn_x 0.000
30347_chem_comp_atom.model_Cartn_y 0.000
30348_chem_comp_atom.model_Cartn_z 0.000
30349_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
30350_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
30351_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
30352_chem_comp_atom.pdbx_component_atom_id NA
30353_chem_comp_atom.pdbx_component_comp_id NA
30354_chem_comp_atom.pdbx_ordinal 1
30355#
30356loop_
30357_pdbx_chem_comp_descriptor.comp_id
30358_pdbx_chem_comp_descriptor.type
30359_pdbx_chem_comp_descriptor.program
30360_pdbx_chem_comp_descriptor.program_version
30361_pdbx_chem_comp_descriptor.descriptor
30362NA SMILES ACDLabs 10.04 "[Na+]"
30363NA SMILES_CANONICAL CACTVS 3.341 "[Na+]"
30364NA SMILES CACTVS 3.341 "[Na+]"
30365NA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Na+]"
30366NA SMILES "OpenEye OEToolkits" 1.5.0 "[Na+]"
30367NA InChI InChI 1.03 InChI=1S/Na/q+1
30368NA InChIKey InChI 1.03 FKNQFGJONOIPTF-UHFFFAOYSA-N
30369#
30370loop_
30371_pdbx_chem_comp_identifier.comp_id
30372_pdbx_chem_comp_identifier.type
30373_pdbx_chem_comp_identifier.program
30374_pdbx_chem_comp_identifier.program_version
30375_pdbx_chem_comp_identifier.identifier
30376NA "SYSTEMATIC NAME" ACDLabs 10.04 sodium
30377NA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "sodium(+1) cation"
30378#
30379loop_
30380_pdbx_chem_comp_audit.comp_id
30381_pdbx_chem_comp_audit.action_type
30382_pdbx_chem_comp_audit.date
30383_pdbx_chem_comp_audit.processing_site
30384NA "Create component" 1999-07-08 RCSB
30385NA "Modify descriptor" 2011-06-04 RCSB
30386#
30387
30388
30389data_PYL
30390#
30391_chem_comp.id PYL
30392_chem_comp.name PYRROLYSINE
30393_chem_comp.type "L-PEPTIDE LINKING"
30394_chem_comp.pdbx_type ATOMP
30395_chem_comp.formula "C12 H21 N3 O3"
30396_chem_comp.mon_nstd_parent_comp_id ?
30397_chem_comp.pdbx_synonyms ?
30398_chem_comp.pdbx_formal_charge 0
30399_chem_comp.pdbx_initial_date 1999-07-08
30400_chem_comp.pdbx_modified_date 2014-07-17
30401_chem_comp.pdbx_ambiguous_flag N
30402_chem_comp.pdbx_release_status REL
30403_chem_comp.pdbx_replaced_by ?
30404_chem_comp.pdbx_replaces ?
30405_chem_comp.formula_weight 255.313
30406_chem_comp.one_letter_code O
30407_chem_comp.three_letter_code PYL
30408_chem_comp.pdbx_model_coordinates_details ?
30409_chem_comp.pdbx_model_coordinates_missing_flag N
30410_chem_comp.pdbx_ideal_coordinates_details Corina
30411_chem_comp.pdbx_ideal_coordinates_missing_flag N
30412_chem_comp.pdbx_model_coordinates_db_code ?
30413_chem_comp.pdbx_subcomponent_list ?
30414_chem_comp.pdbx_processing_site RCSB
30415#
30416loop_
30417_chem_comp_atom.comp_id
30418_chem_comp_atom.atom_id
30419_chem_comp_atom.alt_atom_id
30420_chem_comp_atom.type_symbol
30421_chem_comp_atom.charge
30422_chem_comp_atom.pdbx_align
30423_chem_comp_atom.pdbx_aromatic_flag
30424_chem_comp_atom.pdbx_leaving_atom_flag
30425_chem_comp_atom.pdbx_stereo_config
30426_chem_comp_atom.model_Cartn_x
30427_chem_comp_atom.model_Cartn_y
30428_chem_comp_atom.model_Cartn_z
30429_chem_comp_atom.pdbx_model_Cartn_x_ideal
30430_chem_comp_atom.pdbx_model_Cartn_y_ideal
30431_chem_comp_atom.pdbx_model_Cartn_z_ideal
30432_chem_comp_atom.pdbx_component_atom_id
30433_chem_comp_atom.pdbx_component_comp_id
30434_chem_comp_atom.pdbx_ordinal
30435PYL CB2 CB2 C 0 1 N N N 3.704 72.211 1.136 3.980 2.442 -0.324 CB2 PYL 1
30436PYL CG2 CG2 C 0 1 N N R 4.671 71.449 2.044 4.412 1.125 0.325 CG2 PYL 2
30437PYL CD2 CD2 C 0 1 N N N 3.984 70.864 3.276 5.952 0.975 0.313 CD2 PYL 3
30438PYL CE2 CE2 C 0 1 N N N 5.175 70.696 4.223 6.169 -0.493 0.022 CE2 PYL 4
30439PYL N2 N2 N 0 1 N N N 6.149 71.534 3.873 5.110 -1.035 -0.430 N2 PYL 5
30440PYL CA2 CA2 C 0 1 N N R 5.739 72.323 2.701 3.995 -0.087 -0.540 CA2 PYL 6
30441PYL C2 C2 C 0 1 N N N 6.927 72.567 1.767 2.729 -0.703 -0.004 C2 PYL 7
30442PYL O2 O2 O 0 1 N N N 6.764 72.855 0.582 2.784 -1.700 0.685 O2 PYL 8
30443PYL NZ NZ N 0 1 N N N 8.114 72.417 2.351 1.535 -0.146 -0.288 NZ PYL 9
30444PYL CE CE C 0 1 N N N 9.389 72.611 1.647 0.304 -0.745 0.234 CE PYL 10
30445PYL CD CD C 0 1 N N N 10.162 73.741 2.330 -0.900 0.075 -0.233 CD PYL 11
30446PYL CG CG C 0 1 N N N 9.403 75.065 2.218 -2.185 -0.550 0.312 CG PYL 12
30447PYL CB CB C 0 1 N N N 10.049 76.170 3.058 -3.389 0.270 -0.155 CB PYL 13
30448PYL CA CA C 0 1 N N S 9.934 75.876 4.556 -4.675 -0.355 0.390 CA PYL 14
30449PYL C C C 0 1 N N N 10.671 76.956 5.350 -5.849 0.520 0.034 C PYL 15
30450PYL OXT OXT O 0 1 N Y N 11.889 76.767 5.558 -6.114 1.616 0.762 OXT PYL 16
30451PYL O O O 0 1 N N N 9.999 77.938 5.732 -6.552 0.234 -0.906 O PYL 17
30452PYL N N N 0 1 N N N 8.521 75.845 4.961 -4.860 -1.687 -0.201 N PYL 18
30453PYL HXT HXT H 0 1 N Y N 12.241 77.493 6.060 -6.878 2.146 0.495 HXT PYL 19
30454PYL HA HA H 0 1 N N N 10.400 74.901 4.764 -4.604 -0.445 1.474 HA PYL 20
30455PYL H H H 0 1 N N N 8.459 75.652 5.940 -5.668 -2.148 0.192 H PYL 21
30456PYL H2 HN2 H 0 1 N Y N 8.100 76.731 4.768 -4.929 -1.631 -1.206 H2 PYL 22
30457PYL HB3 HB3 H 0 1 N N N 11.113 76.247 2.790 -3.298 1.292 0.214 HB3 PYL 23
30458PYL HB2 HB2 H 0 1 N N N 9.546 77.124 2.841 -3.423 0.279 -1.244 HB2 PYL 24
30459PYL HG3 HG3 H 0 1 N N N 9.393 75.380 1.164 -2.277 -1.572 -0.057 HG3 PYL 25
30460PYL HG2 HG2 H 0 1 N N N 8.370 74.913 2.565 -2.152 -0.558 1.401 HG2 PYL 26
30461PYL HD3 HD3 H 0 1 N N N 10.299 73.493 3.393 -0.808 1.097 0.135 HD3 PYL 27
30462PYL HD2 HD2 H 0 1 N N N 11.145 73.847 1.849 -0.933 0.084 -1.323 HD2 PYL 28
30463PYL HE3 HE3 H 0 1 N N N 9.978 71.683 1.687 0.213 -1.767 -0.135 HE3 PYL 29
30464PYL HE2 HE2 H 0 1 N N N 9.195 72.877 0.597 0.338 -0.753 1.323 HE2 PYL 30
30465PYL HZ HZ H 0 1 N N N 8.139 72.159 3.317 1.491 0.651 -0.839 HZ PYL 31
30466PYL HA2 HA2 H 0 1 N N N 5.301 73.283 3.010 3.859 0.218 -1.578 HA2 PYL 32
30467PYL HE22 HE22 H 0 0 N N N 5.219 70.003 5.050 7.102 -1.015 0.178 HE22 PYL 33
30468PYL HD32 HD32 H 0 0 N N N 3.235 71.556 3.688 6.391 1.590 -0.473 HD32 PYL 34
30469PYL HD22 HD22 H 0 0 N N N 3.507 69.899 3.052 6.371 1.239 1.284 HD22 PYL 35
30470PYL HG22 HG22 H 0 0 N N N 5.154 70.643 1.473 4.016 1.041 1.337 HG22 PYL 36
30471PYL HB12 HB12 H 0 0 N N N 4.251 72.609 0.269 4.346 2.478 -1.350 HB12 PYL 37
30472PYL HB22 HB22 H 0 0 N N N 2.913 71.530 0.790 2.892 2.507 -0.324 HB22 PYL 38
30473PYL HB32 HB32 H 0 0 N N N 3.252 73.042 1.697 4.395 3.278 0.239 HB32 PYL 39
30474#
30475loop_
30476_chem_comp_bond.comp_id
30477_chem_comp_bond.atom_id_1
30478_chem_comp_bond.atom_id_2
30479_chem_comp_bond.value_order
30480_chem_comp_bond.pdbx_aromatic_flag
30481_chem_comp_bond.pdbx_stereo_config
30482_chem_comp_bond.pdbx_ordinal
30483PYL CB2 CG2 SING N N 1
30484PYL CB2 HB12 SING N N 2
30485PYL CB2 HB22 SING N N 3
30486PYL CB2 HB32 SING N N 4
30487PYL CG2 CD2 SING N N 5
30488PYL CG2 CA2 SING N N 6
30489PYL CG2 HG22 SING N N 7
30490PYL CD2 CE2 SING N N 8
30491PYL CD2 HD32 SING N N 9
30492PYL CD2 HD22 SING N N 10
30493PYL CE2 N2 DOUB N N 11
30494PYL CE2 HE22 SING N N 12
30495PYL N2 CA2 SING N N 13
30496PYL CA2 C2 SING N N 14
30497PYL CA2 HA2 SING N N 15
30498PYL C2 NZ SING N N 16
30499PYL C2 O2 DOUB N N 17
30500PYL NZ CE SING N N 18
30501PYL NZ HZ SING N N 19
30502PYL CE CD SING N N 20
30503PYL CE HE3 SING N N 21
30504PYL CE HE2 SING N N 22
30505PYL CD CG SING N N 23
30506PYL CD HD3 SING N N 24
30507PYL CD HD2 SING N N 25
30508PYL CG CB SING N N 26
30509PYL CG HG3 SING N N 27
30510PYL CG HG2 SING N N 28
30511PYL CB CA SING N N 29
30512PYL CB HB3 SING N N 30
30513PYL CB HB2 SING N N 31
30514PYL CA C SING N N 32
30515PYL CA HA SING N N 33
30516PYL CA N SING N N 34
30517PYL C OXT SING N N 35
30518PYL C O DOUB N N 36
30519PYL OXT HXT SING N N 37
30520PYL N H SING N N 38
30521PYL N H2 SING N N 39
30522#
30523loop_
30524_pdbx_chem_comp_descriptor.comp_id
30525_pdbx_chem_comp_descriptor.type
30526_pdbx_chem_comp_descriptor.program
30527_pdbx_chem_comp_descriptor.program_version
30528_pdbx_chem_comp_descriptor.descriptor
30529PYL SMILES ACDLabs 12.01 "O=C(NCCCCC(C(=O)O)N)C1N=CCC1C"
30530PYL InChI InChI 1.03 "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1"
30531PYL InChIKey InChI 1.03 ZFOMKMMPBOQKMC-KXUCPTDWSA-N
30532PYL SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O"
30533PYL SMILES CACTVS 3.385 "C[CH]1CC=N[CH]1C(=O)NCCCC[CH](N)C(O)=O"
30534PYL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N"
30535PYL SMILES "OpenEye OEToolkits" 1.7.6 "CC1CC=NC1C(=O)NCCCCC(C(=O)O)N"
30536#
30537loop_
30538_pdbx_chem_comp_identifier.comp_id
30539_pdbx_chem_comp_identifier.type
30540_pdbx_chem_comp_identifier.program
30541_pdbx_chem_comp_identifier.program_version
30542_pdbx_chem_comp_identifier.identifier
30543PYL "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine"
30544PYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]hexanoic acid"
30545#
30546loop_
30547_pdbx_chem_comp_audit.comp_id
30548_pdbx_chem_comp_audit.action_type
30549_pdbx_chem_comp_audit.date
30550_pdbx_chem_comp_audit.processing_site
30551PYL "Create component" 1999-07-08 RCSB
30552PYL "Modify descriptor" 2011-06-04 RCSB
30553PYL "Other modification" 2014-01-14 RCSB
30554PYL "Modify one letter code" 2014-07-17 RCSB
30555#
30556
30557
30558data_VAL_LEO2
30559#
30560_chem_comp.id VAL_LEO2
30561_chem_comp.name "L-VALINE C-TERMINAL DEPROTONATED FRAGMENT"
30562_chem_comp.type "L-PEPTIDE LINKING"
30563_chem_comp.pdbx_type ATOMP
30564_chem_comp.formula "C5 H9 N O2"
30565_chem_comp.mon_nstd_parent_comp_id VAL
30566_chem_comp.pdbx_synonyms ?
30567_chem_comp.pdbx_formal_charge -2
30568_chem_comp.pdbx_initial_date 2006-12-20
30569_chem_comp.pdbx_modified_date 2008-04-15
30570_chem_comp.pdbx_ambiguous_flag N
30571_chem_comp.pdbx_release_status REL
30572_chem_comp.pdbx_replaced_by ?
30573_chem_comp.pdbx_replaces ?
30574_chem_comp.formula_weight 115.130
30575_chem_comp.one_letter_code V
30576_chem_comp.three_letter_code VAL
30577_chem_comp.pdbx_model_coordinates_details ?
30578_chem_comp.pdbx_model_coordinates_missing_flag N
30579_chem_comp.pdbx_ideal_coordinates_details Corina
30580_chem_comp.pdbx_ideal_coordinates_missing_flag N
30581_chem_comp.pdbx_model_coordinates_db_code ?
30582_chem_comp.pdbx_processing_site ?
30583#
30584loop_
30585_chem_comp_atom.comp_id
30586_chem_comp_atom.atom_id
30587_chem_comp_atom.alt_atom_id
30588_chem_comp_atom.type_symbol
30589_chem_comp_atom.charge
30590_chem_comp_atom.pdbx_align
30591_chem_comp_atom.pdbx_aromatic_flag
30592_chem_comp_atom.pdbx_leaving_atom_flag
30593_chem_comp_atom.pdbx_stereo_config
30594_chem_comp_atom.model_Cartn_x
30595_chem_comp_atom.model_Cartn_y
30596_chem_comp_atom.model_Cartn_z
30597_chem_comp_atom.pdbx_model_Cartn_x_ideal
30598_chem_comp_atom.pdbx_model_Cartn_y_ideal
30599_chem_comp_atom.pdbx_model_Cartn_z_ideal
30600_chem_comp_atom.pdbx_ordinal
30601VAL_LEO2 N N N -1 1 N N N 11.009 2.661 48.464 -0.303 1.715 0.062 1
30602VAL_LEO2 CA CA C 0 1 N N S 10.415 3.985 48.550 -0.058 0.378 0.621 2
30603VAL_LEO2 C C C 0 1 N N N 10.002 4.429 49.975 1.300 -0.107 0.185 3
30604VAL_LEO2 O O O 0 1 N N N 9.312 3.707 50.680 2.000 0.595 -0.525 4
30605VAL_LEO2 CB CB C 0 1 N N N 9.230 4.107 47.566 -1.132 -0.589 0.118 5
30606VAL_LEO2 CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 -2.510 -0.096 0.561 6
30607VAL_LEO2 CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 -1.081 -0.658 -1.410 7
30608VAL_LEO2 OXT OXT O -1 1 N Y N 10.377 5.639 50.362 1.700 -1.202 0.543 8
30609VAL_LEO2 H H H 0 1 N N N 11.145 2.418 47.504 -0.274 1.696 -0.946 9
30610VAL_LEO2 HA HA H 0 1 N N N 11.215 4.683 48.263 -0.094 0.428 1.709 10
30611VAL_LEO2 HB HB H 0 1 N N N 8.489 3.332 47.810 -0.950 -1.581 0.533 11
30612VAL_LEO2 HG11 1HG1 H 0 0 N N N 8.427 5.678 48.774 -2.692 0.896 0.146 12
30613VAL_LEO2 HG12 2HG1 H 0 0 N N N 9.239 6.224 47.267 -3.275 -0.785 0.202 13
30614VAL_LEO2 HG13 3HG1 H 0 0 N N N 7.616 5.457 47.187 -2.547 -0.047 1.649 14
30615VAL_LEO2 HG21 1HG2 H 0 0 N N N 8.812 3.822 45.470 -0.098 -1.009 -1.725 15
30616VAL_LEO2 HG22 2HG2 H 0 0 N N N 10.335 4.710 45.816 -1.845 -1.347 -1.768 16
30617VAL_LEO2 HG23 3HG2 H 0 0 N N N 10.252 2.934 46.074 -1.262 0.334 -1.824 17
30618#
30619loop_
30620_chem_comp_bond.comp_id
30621_chem_comp_bond.atom_id_1
30622_chem_comp_bond.atom_id_2
30623_chem_comp_bond.value_order
30624_chem_comp_bond.pdbx_aromatic_flag
30625_chem_comp_bond.pdbx_stereo_config
30626_chem_comp_bond.pdbx_ordinal
30627VAL_LEO2 N CA SING N N 1
30628VAL_LEO2 N H SING N N 2
30629VAL_LEO2 CA C SING N N 3
30630VAL_LEO2 CA CB SING N N 4
30631VAL_LEO2 CA HA SING N N 5
30632VAL_LEO2 C O DOUB N N 6
30633VAL_LEO2 C OXT SING N N 7
30634VAL_LEO2 CB CG1 SING N N 8
30635VAL_LEO2 CB CG2 SING N N 9
30636VAL_LEO2 CB HB SING N N 10
30637VAL_LEO2 CG1 HG11 SING N N 11
30638VAL_LEO2 CG1 HG12 SING N N 12
30639VAL_LEO2 CG1 HG13 SING N N 13
30640VAL_LEO2 CG2 HG21 SING N N 14
30641VAL_LEO2 CG2 HG22 SING N N 15
30642VAL_LEO2 CG2 HG23 SING N N 16
30643#
30644loop_
30645_pdbx_chem_comp_descriptor.comp_id
30646_pdbx_chem_comp_descriptor.type
30647_pdbx_chem_comp_descriptor.program
30648_pdbx_chem_comp_descriptor.program_version
30649_pdbx_chem_comp_descriptor.descriptor
30650VAL_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])C(C)C
30651VAL_LEO2 InChI InChI 1.01 InChI=1/C5H10NO2/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/q-1/p-1/t4-/m0/s1
30652VAL_LEO2 SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H]([NH-])C([O-])=O
30653VAL_LEO2 SMILES CACTVS 3.341 CC(C)[CH]([NH-])C([O-])=O
30654VAL_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)[O-])[NH-]
30655VAL_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)[O-])[NH-]
30656#
30657loop_
30658_pdbx_chem_comp_identifier.comp_id
30659_pdbx_chem_comp_identifier.type
30660_pdbx_chem_comp_identifier.program
30661_pdbx_chem_comp_identifier.program_version
30662_pdbx_chem_comp_identifier.identifier
30663VAL_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-methylbutanoate
30664VAL_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-methyl-butanoate
30665#
30666
30667
30668data_ALA_LSN3
30669#
30670_chem_comp.id ALA_LSN3
30671_chem_comp.name "L-ALALINE N-TERMINAL PROTONATED FRAGMENT"
30672_chem_comp.type "L-PEPTIDE LINKING"
30673_chem_comp.pdbx_type ATOMP
30674_chem_comp.formula "C3 H7 N O"
30675_chem_comp.mon_nstd_parent_comp_id ALA
30676_chem_comp.pdbx_synonyms ?
30677_chem_comp.pdbx_formal_charge 0
30678_chem_comp.pdbx_initial_date 2006-12-20
30679_chem_comp.pdbx_modified_date 2008-04-15
30680_chem_comp.pdbx_ambiguous_flag N
30681_chem_comp.pdbx_release_status REL
30682_chem_comp.pdbx_replaced_by ?
30683_chem_comp.pdbx_replaces ?
30684_chem_comp.formula_weight 73.094
30685_chem_comp.one_letter_code A
30686_chem_comp.three_letter_code ALA
30687_chem_comp.pdbx_model_coordinates_details ?
30688_chem_comp.pdbx_model_coordinates_missing_flag N
30689_chem_comp.pdbx_ideal_coordinates_details Corina
30690_chem_comp.pdbx_ideal_coordinates_missing_flag N
30691_chem_comp.pdbx_model_coordinates_db_code ?
30692_chem_comp.pdbx_processing_site ?
30693#
30694loop_
30695_chem_comp_atom.comp_id
30696_chem_comp_atom.atom_id
30697_chem_comp_atom.alt_atom_id
30698_chem_comp_atom.type_symbol
30699_chem_comp_atom.charge
30700_chem_comp_atom.pdbx_align
30701_chem_comp_atom.pdbx_aromatic_flag
30702_chem_comp_atom.pdbx_leaving_atom_flag
30703_chem_comp_atom.pdbx_stereo_config
30704_chem_comp_atom.model_Cartn_x
30705_chem_comp_atom.model_Cartn_y
30706_chem_comp_atom.model_Cartn_z
30707_chem_comp_atom.pdbx_model_Cartn_x_ideal
30708_chem_comp_atom.pdbx_model_Cartn_y_ideal
30709_chem_comp_atom.pdbx_model_Cartn_z_ideal
30710_chem_comp_atom.pdbx_ordinal
30711ALA_LSN3 N N N 1 1 N N N 2.281 26.213 12.804 1.568 0.779 0.082 1
30712ALA_LSN3 CA CA C 0 1 N N S 1.169 26.942 13.411 0.404 0.002 -0.364 2
30713ALA_LSN3 C C C -1 1 N N N 1.539 28.344 13.874 -0.851 0.600 0.216 3
30714ALA_LSN3 O O O 0 1 N N N 2.709 28.647 14.114 -1.925 0.106 -0.030 4
30715ALA_LSN3 CB CB C 0 1 N N N 0.601 26.143 14.574 0.546 -1.446 0.111 5
30716ALA_LSN3 HA HA H 0 1 N N N 0.410 27.066 12.624 0.348 0.023 -1.452 6
30717ALA_LSN3 HB1 1HB H 0 1 N N N 0.464 25.095 14.268 -0.318 -2.023 -0.219 7
30718ALA_LSN3 HB2 2HB H 0 1 N N N 1.297 26.188 15.424 1.454 -1.878 -0.308 8
30719ALA_LSN3 HB3 3HB H 0 1 N N N -0.369 26.568 14.871 0.602 -1.467 1.199 9
30720ALA_LSN3 H1 H1 H 0 1 N N N 2.083 26.047 11.838 1.620 0.760 1.089 10
30721ALA_LSN3 H2 H2 H 0 1 N N N 3.118 26.755 12.884 2.409 0.379 -0.307 11
30722ALA_LSN3 H3 H3 H 0 1 N N N 2.403 25.339 13.275 1.475 1.734 -0.231 12
30723#
30724loop_
30725_chem_comp_bond.comp_id
30726_chem_comp_bond.atom_id_1
30727_chem_comp_bond.atom_id_2
30728_chem_comp_bond.value_order
30729_chem_comp_bond.pdbx_aromatic_flag
30730_chem_comp_bond.pdbx_stereo_config
30731_chem_comp_bond.pdbx_ordinal
30732ALA_LSN3 N CA SING N N 1
30733ALA_LSN3 CA C SING N N 2
30734ALA_LSN3 CA CB SING N N 3
30735ALA_LSN3 CA HA SING N N 4
30736ALA_LSN3 C O DOUB N N 5
30737ALA_LSN3 CB HB1 SING N N 6
30738ALA_LSN3 CB HB2 SING N N 7
30739ALA_LSN3 CB HB3 SING N N 8
30740ALA_LSN3 H1 N SING N N 9
30741ALA_LSN3 H2 N SING N N 10
30742ALA_LSN3 H3 N SING N N 11
30743#
30744loop_
30745_pdbx_chem_comp_descriptor.comp_id
30746_pdbx_chem_comp_descriptor.type
30747_pdbx_chem_comp_descriptor.program
30748_pdbx_chem_comp_descriptor.program_version
30749_pdbx_chem_comp_descriptor.descriptor
30750ALA_LSN3 SMILES ACDLabs 10.04 O=[C-]C([NH3+])C
30751ALA_LSN3 InChI InChI 1.01 InChI=1/C3H6NO/c1-3(4)2-5/h3H,4H2,1H3/q-1/p+1/t3-/m0/s1
30752ALA_LSN3 SMILES_CANONICAL CACTVS 3.341 C[C@H]([NH3+])[C-]=O
30753ALA_LSN3 SMILES CACTVS 3.341 C[CH]([NH3+])[C-]=O
30754ALA_LSN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C-]=O)[NH3+]
30755ALA_LSN3 SMILES "OpenEye OEToolkits" 1.5.0 CC([C-]=O)[NH3+]
30756#
30757loop_
30758_pdbx_chem_comp_identifier.comp_id
30759_pdbx_chem_comp_identifier.type
30760_pdbx_chem_comp_identifier.program
30761_pdbx_chem_comp_identifier.program_version
30762_pdbx_chem_comp_identifier.identifier
30763ALA_LSN3 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-1-oxopropan-1-ide
30764ALA_LSN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-oxopropan-2-yl]azanium
30765#
30766
30767
30768data_ARB
30769#
30770_chem_comp.id ARB
30771_chem_comp.name BETA-L-ARABINOSE
30772_chem_comp.type "L-saccharide, beta linking"
30773_chem_comp.pdbx_type ATOMS
30774_chem_comp.formula "C5 H10 O5"
30775_chem_comp.mon_nstd_parent_comp_id ?
30776_chem_comp.pdbx_synonyms ?
30777_chem_comp.pdbx_formal_charge 0
30778_chem_comp.pdbx_initial_date 1999-07-08
30779_chem_comp.pdbx_modified_date 2019-12-09
30780_chem_comp.pdbx_ambiguous_flag N
30781_chem_comp.pdbx_release_status REL
30782_chem_comp.pdbx_replaced_by ?
30783_chem_comp.pdbx_replaces ?
30784_chem_comp.formula_weight 150.130
30785_chem_comp.one_letter_code ?
30786_chem_comp.three_letter_code ARB
30787_chem_comp.pdbx_model_coordinates_details ?
30788_chem_comp.pdbx_model_coordinates_missing_flag N
30789_chem_comp.pdbx_ideal_coordinates_details ?
30790_chem_comp.pdbx_ideal_coordinates_missing_flag N
30791_chem_comp.pdbx_model_coordinates_db_code 6ABP
30792_chem_comp.pdbx_subcomponent_list ?
30793_chem_comp.pdbx_processing_site RCSB
30794#
30795loop_
30796_chem_comp_atom.comp_id
30797_chem_comp_atom.atom_id
30798_chem_comp_atom.alt_atom_id
30799_chem_comp_atom.type_symbol
30800_chem_comp_atom.charge
30801_chem_comp_atom.pdbx_align
30802_chem_comp_atom.pdbx_aromatic_flag
30803_chem_comp_atom.pdbx_leaving_atom_flag
30804_chem_comp_atom.pdbx_stereo_config
30805_chem_comp_atom.model_Cartn_x
30806_chem_comp_atom.model_Cartn_y
30807_chem_comp_atom.model_Cartn_z
30808_chem_comp_atom.pdbx_model_Cartn_x_ideal
30809_chem_comp_atom.pdbx_model_Cartn_y_ideal
30810_chem_comp_atom.pdbx_model_Cartn_z_ideal
30811_chem_comp_atom.pdbx_component_atom_id
30812_chem_comp_atom.pdbx_component_comp_id
30813_chem_comp_atom.pdbx_ordinal
30814ARB C1 C1 C 0 1 N N S 14.357 56.989 55.217 0.351 0.436 1.398 C1 ARB 1
30815ARB C2 C2 C 0 1 N N R 12.945 57.299 54.858 -0.830 0.547 0.432 C2 ARB 2
30816ARB C3 C3 C 0 1 N N S 12.418 56.421 53.813 -0.716 -0.555 -0.628 C3 ARB 3
30817ARB C4 C4 C 0 1 N N S 13.334 56.515 52.550 0.669 -0.466 -1.276 C4 ARB 4
30818ARB C5 C5 C 0 1 N N N 14.807 56.069 52.893 1.737 -0.501 -0.181 C5 ARB 5
30819ARB O1 O1 O 0 1 N Y N 14.423 55.788 55.895 0.343 -0.855 2.010 O1 ARB 6
30820ARB O2 O2 O 0 1 N N N 12.101 56.997 56.028 -2.054 0.393 1.154 O2 ARB 7
30821ARB O3 O3 O 0 1 N N N 11.051 56.723 53.408 -1.728 -0.373 -1.620 O3 ARB 8
30822ARB O4 O4 O 0 1 N N N 13.323 57.860 51.926 0.776 0.754 -2.010 O4 ARB 9
30823ARB O5 O5 O 0 1 N N N 15.218 56.810 54.055 1.574 0.617 0.688 O5 ARB 10
30824ARB H1 H1 H 0 1 N N N 14.700 57.859 55.824 0.263 1.202 2.169 H1 ARB 11
30825ARB H2 H2 H 0 1 N N N 12.929 58.361 54.521 -0.814 1.523 -0.052 H2 ARB 12
30826ARB H3 H3 H 0 1 N N N 12.408 55.396 54.252 -0.838 -1.530 -0.156 H3 ARB 13
30827ARB H4 H4 H 0 1 N N N 12.909 55.811 51.796 0.811 -1.311 -1.951 H4 ARB 14
30828ARB H51 1H5 H 0 1 N N N 14.910 54.966 53.019 1.639 -1.423 0.391 H51 ARB 15
30829ARB H52 2H5 H 0 1 N N N 15.508 56.181 52.033 2.726 -0.463 -0.638 H52 ARB 16
30830ARB HO1 HO1 H 0 1 N Y N 15.323 55.590 56.124 1.098 -0.883 2.613 HO1 ARB 17
30831ARB HO2 HO2 H 0 1 N Y N 11.200 57.194 55.799 -2.081 1.102 1.812 HO2 ARB 18
30832ARB HO3 HO3 H 0 1 N Y N 10.708 56.152 52.729 -1.620 -1.086 -2.264 HO3 ARB 19
30833ARB HO4 HO4 H 0 1 N Y N 13.879 57.917 51.158 1.662 0.770 -2.398 HO4 ARB 20
30834#
30835loop_
30836_chem_comp_bond.comp_id
30837_chem_comp_bond.atom_id_1
30838_chem_comp_bond.atom_id_2
30839_chem_comp_bond.value_order
30840_chem_comp_bond.pdbx_aromatic_flag
30841_chem_comp_bond.pdbx_stereo_config
30842_chem_comp_bond.pdbx_ordinal
30843ARB C1 C2 SING N N 1
30844ARB C1 O1 SING N N 2
30845ARB C1 O5 SING N N 3
30846ARB C1 H1 SING N N 4
30847ARB C2 C3 SING N N 5
30848ARB C2 O2 SING N N 6
30849ARB C2 H2 SING N N 7
30850ARB C3 C4 SING N N 8
30851ARB C3 O3 SING N N 9
30852ARB C3 H3 SING N N 10
30853ARB C4 C5 SING N N 11
30854ARB C4 O4 SING N N 12
30855ARB C4 H4 SING N N 13
30856ARB C5 O5 SING N N 14
30857ARB C5 H51 SING N N 15
30858ARB C5 H52 SING N N 16
30859ARB O1 HO1 SING N N 17
30860ARB O2 HO2 SING N N 18
30861ARB O3 HO3 SING N N 19
30862ARB O4 HO4 SING N N 20
30863#
30864loop_
30865_pdbx_chem_comp_descriptor.comp_id
30866_pdbx_chem_comp_descriptor.type
30867_pdbx_chem_comp_descriptor.program
30868_pdbx_chem_comp_descriptor.program_version
30869_pdbx_chem_comp_descriptor.descriptor
30870ARB SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
30871ARB SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O"
30872ARB SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
30873ARB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O"
30874ARB SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
30875ARB InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1"
30876ARB InChIKey InChI 1.03 SRBFZHDQGSBBOR-KLVWXMOXSA-N
30877#
30878loop_
30879_pdbx_chem_comp_identifier.comp_id
30880_pdbx_chem_comp_identifier.type
30881_pdbx_chem_comp_identifier.program
30882_pdbx_chem_comp_identifier.program_version
30883_pdbx_chem_comp_identifier.identifier
30884ARB "SYSTEMATIC NAME" ACDLabs 10.04 beta-L-arabinopyranose
30885ARB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S)-oxane-2,3,4,5-tetrol"
30886ARB "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LArapb
30887ARB "COMMON NAME" GMML 1.0 b-L-arabinopyranose
30888ARB "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Arap
30889ARB "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ara
30890#
30891loop_
30892_pdbx_chem_comp_feature.comp_id
30893_pdbx_chem_comp_feature.source
30894_pdbx_chem_comp_feature.type
30895_pdbx_chem_comp_feature.value
30896ARB PDB "CARBOHYDRATE ISOMER" L
30897ARB PDB "CARBOHYDRATE RING" pyranose
30898ARB PDB "CARBOHYDRATE ANOMER" beta
30899#
30900loop_
30901_pdbx_chem_comp_audit.comp_id
30902_pdbx_chem_comp_audit.action_type
30903_pdbx_chem_comp_audit.date
30904_pdbx_chem_comp_audit.processing_site
30905ARB "Create component" 1999-07-08 RCSB
30906ARB "Modify descriptor" 2011-06-04 RCSB
30907ARB "Other modification" 2019-08-12 RCSB
30908ARB "Other modification" 2019-12-19 RCSB
30909#
30910
30911
30912data_AL
30913#
30914_chem_comp.id AL
30915_chem_comp.name "ALUMINUM ION"
30916_chem_comp.type NON-POLYMER
30917_chem_comp.pdbx_type HETAI
30918_chem_comp.formula Al
30919_chem_comp.mon_nstd_parent_comp_id ?
30920_chem_comp.pdbx_synonyms ?
30921_chem_comp.pdbx_formal_charge 3
30922_chem_comp.pdbx_initial_date 1999-07-08
30923_chem_comp.pdbx_modified_date 2011-06-04
30924_chem_comp.pdbx_ambiguous_flag N
30925_chem_comp.pdbx_release_status REL
30926_chem_comp.pdbx_replaced_by ?
30927_chem_comp.pdbx_replaces ?
30928_chem_comp.formula_weight 26.982
30929_chem_comp.one_letter_code ?
30930_chem_comp.three_letter_code AL
30931_chem_comp.pdbx_model_coordinates_details ?
30932_chem_comp.pdbx_model_coordinates_missing_flag N
30933_chem_comp.pdbx_ideal_coordinates_details ?
30934_chem_comp.pdbx_ideal_coordinates_missing_flag N
30935_chem_comp.pdbx_model_coordinates_db_code ?
30936_chem_comp.pdbx_subcomponent_list ?
30937_chem_comp.pdbx_processing_site RCSB
30938#
30939_chem_comp_atom.comp_id AL
30940_chem_comp_atom.atom_id AL
30941_chem_comp_atom.alt_atom_id AL
30942_chem_comp_atom.type_symbol AL
30943_chem_comp_atom.charge 3
30944_chem_comp_atom.pdbx_align 0
30945_chem_comp_atom.pdbx_aromatic_flag N
30946_chem_comp_atom.pdbx_leaving_atom_flag N
30947_chem_comp_atom.pdbx_stereo_config N
30948_chem_comp_atom.model_Cartn_x 0.000
30949_chem_comp_atom.model_Cartn_y 0.000
30950_chem_comp_atom.model_Cartn_z 0.000
30951_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
30952_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
30953_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
30954_chem_comp_atom.pdbx_component_atom_id AL
30955_chem_comp_atom.pdbx_component_comp_id AL
30956_chem_comp_atom.pdbx_ordinal 1
30957#
30958loop_
30959_pdbx_chem_comp_descriptor.comp_id
30960_pdbx_chem_comp_descriptor.type
30961_pdbx_chem_comp_descriptor.program
30962_pdbx_chem_comp_descriptor.program_version
30963_pdbx_chem_comp_descriptor.descriptor
30964AL SMILES ACDLabs 10.04 "[Al+3]"
30965AL SMILES_CANONICAL CACTVS 3.341 "[Al+3]"
30966AL SMILES CACTVS 3.341 "[Al+3]"
30967AL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Al+3]"
30968AL SMILES "OpenEye OEToolkits" 1.5.0 "[Al+3]"
30969AL InChI InChI 1.03 InChI=1S/Al/q+3
30970AL InChIKey InChI 1.03 REDXJYDRNCIFBQ-UHFFFAOYSA-N
30971#
30972loop_
30973_pdbx_chem_comp_identifier.comp_id
30974_pdbx_chem_comp_identifier.type
30975_pdbx_chem_comp_identifier.program
30976_pdbx_chem_comp_identifier.program_version
30977_pdbx_chem_comp_identifier.identifier
30978AL "SYSTEMATIC NAME" ACDLabs 10.04 aluminum
30979AL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "aluminum(+3) cation"
30980#
30981loop_
30982_pdbx_chem_comp_audit.comp_id
30983_pdbx_chem_comp_audit.action_type
30984_pdbx_chem_comp_audit.date
30985_pdbx_chem_comp_audit.processing_site
30986AL "Create component" 1999-07-08 RCSB
30987AL "Modify descriptor" 2011-06-04 RCSB
30988#
30989
30990
30991data_FES
30992#
30993_chem_comp.id FES
30994_chem_comp.name "FE2/S2 (INORGANIC) CLUSTER"
30995_chem_comp.type NON-POLYMER
30996_chem_comp.pdbx_type HETAIN
30997_chem_comp.formula "Fe2 S2"
30998_chem_comp.mon_nstd_parent_comp_id ?
30999_chem_comp.pdbx_synonyms ?
31000_chem_comp.pdbx_formal_charge 0
31001_chem_comp.pdbx_initial_date 1999-07-08
31002_chem_comp.pdbx_modified_date 2011-06-04
31003_chem_comp.pdbx_ambiguous_flag N
31004_chem_comp.pdbx_release_status REL
31005_chem_comp.pdbx_replaced_by ?
31006_chem_comp.pdbx_replaces ?
31007_chem_comp.formula_weight 175.820
31008_chem_comp.one_letter_code ?
31009_chem_comp.three_letter_code FES
31010_chem_comp.pdbx_model_coordinates_details ?
31011_chem_comp.pdbx_model_coordinates_missing_flag N
31012_chem_comp.pdbx_ideal_coordinates_details ?
31013_chem_comp.pdbx_ideal_coordinates_missing_flag N
31014_chem_comp.pdbx_model_coordinates_db_code 1CZP
31015_chem_comp.pdbx_subcomponent_list ?
31016_chem_comp.pdbx_processing_site RCSB
31017#
31018loop_
31019_chem_comp_atom.comp_id
31020_chem_comp_atom.atom_id
31021_chem_comp_atom.alt_atom_id
31022_chem_comp_atom.type_symbol
31023_chem_comp_atom.charge
31024_chem_comp_atom.pdbx_align
31025_chem_comp_atom.pdbx_aromatic_flag
31026_chem_comp_atom.pdbx_leaving_atom_flag
31027_chem_comp_atom.pdbx_stereo_config
31028_chem_comp_atom.model_Cartn_x
31029_chem_comp_atom.model_Cartn_y
31030_chem_comp_atom.model_Cartn_z
31031_chem_comp_atom.pdbx_model_Cartn_x_ideal
31032_chem_comp_atom.pdbx_model_Cartn_y_ideal
31033_chem_comp_atom.pdbx_model_Cartn_z_ideal
31034_chem_comp_atom.pdbx_component_atom_id
31035_chem_comp_atom.pdbx_component_comp_id
31036_chem_comp_atom.pdbx_ordinal
31037FES FE1 FE1 FE 0 0 N N N 16.237 5.409 27.398 0.000 -0.213 -1.531 FE1 FES 1
31038FES FE2 FE2 FE 0 0 N N N 16.361 2.666 27.488 0.000 -0.213 1.531 FE2 FES 2
31039FES S1 S1 S 0 1 N N N 17.422 4.079 28.829 1.461 0.372 0.000 S1 FES 3
31040FES S2 S2 S 0 1 N N N 15.380 3.919 25.972 -1.461 0.372 0.000 S2 FES 4
31041#
31042loop_
31043_chem_comp_bond.comp_id
31044_chem_comp_bond.atom_id_1
31045_chem_comp_bond.atom_id_2
31046_chem_comp_bond.value_order
31047_chem_comp_bond.pdbx_aromatic_flag
31048_chem_comp_bond.pdbx_stereo_config
31049_chem_comp_bond.pdbx_ordinal
31050FES FE1 S1 SING N N 1
31051FES FE1 S2 SING N N 2
31052FES FE2 S1 SING N N 3
31053FES FE2 S2 SING N N 4
31054#
31055loop_
31056_pdbx_chem_comp_descriptor.comp_id
31057_pdbx_chem_comp_descriptor.type
31058_pdbx_chem_comp_descriptor.program
31059_pdbx_chem_comp_descriptor.program_version
31060_pdbx_chem_comp_descriptor.descriptor
31061FES SMILES ACDLabs 10.04 "[Fe]1S[Fe]S1"
31062FES SMILES_CANONICAL CACTVS 3.341 "S1[Fe]S[Fe]1"
31063FES SMILES CACTVS 3.341 "S1[Fe]S[Fe]1"
31064FES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "S1[Fe]S[Fe]1"
31065FES SMILES "OpenEye OEToolkits" 1.5.0 "S1[Fe]S[Fe]1"
31066FES InChI InChI 1.03 InChI=1S/2Fe.2S
31067FES InChIKey InChI 1.03 NIXDOXVAJZFRNF-UHFFFAOYSA-N
31068#
31069loop_
31070_pdbx_chem_comp_identifier.comp_id
31071_pdbx_chem_comp_identifier.type
31072_pdbx_chem_comp_identifier.program
31073_pdbx_chem_comp_identifier.program_version
31074_pdbx_chem_comp_identifier.identifier
31075FES "SYSTEMATIC NAME" ACDLabs 10.04 di-mu-sulfidediiron
31076FES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane"
31077#
31078loop_
31079_pdbx_chem_comp_audit.comp_id
31080_pdbx_chem_comp_audit.action_type
31081_pdbx_chem_comp_audit.date
31082_pdbx_chem_comp_audit.processing_site
31083FES "Create component" 1999-07-08 RCSB
31084FES "Modify descriptor" 2011-06-04 RCSB
31085#
31086
31087
31088data_GLU_LEO2_DHE2
31089#
31090_chem_comp.id GLU_LEO2_DHE2
31091_chem_comp.name "L-GLUTAMIC ACID-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2"
31092_chem_comp.type "L-PEPTIDE LINKING"
31093_chem_comp.pdbx_type ATOMP
31094_chem_comp.formula "C5 H6 N O4"
31095_chem_comp.mon_nstd_parent_comp_id GLU
31096_chem_comp.pdbx_synonyms ?
31097_chem_comp.pdbx_formal_charge -3
31098_chem_comp.pdbx_initial_date 2006-12-22
31099_chem_comp.pdbx_modified_date 2008-04-15
31100_chem_comp.pdbx_ambiguous_flag N
31101_chem_comp.pdbx_release_status REL
31102_chem_comp.pdbx_replaced_by ?
31103_chem_comp.pdbx_replaces ?
31104_chem_comp.formula_weight 144.105
31105_chem_comp.one_letter_code E
31106_chem_comp.three_letter_code GLU
31107_chem_comp.pdbx_model_coordinates_details ?
31108_chem_comp.pdbx_model_coordinates_missing_flag N
31109_chem_comp.pdbx_ideal_coordinates_details Corina
31110_chem_comp.pdbx_ideal_coordinates_missing_flag N
31111_chem_comp.pdbx_model_coordinates_db_code ?
31112_chem_comp.pdbx_processing_site ?
31113#
31114loop_
31115_chem_comp_atom.comp_id
31116_chem_comp_atom.atom_id
31117_chem_comp_atom.alt_atom_id
31118_chem_comp_atom.type_symbol
31119_chem_comp_atom.charge
31120_chem_comp_atom.pdbx_align
31121_chem_comp_atom.pdbx_aromatic_flag
31122_chem_comp_atom.pdbx_leaving_atom_flag
31123_chem_comp_atom.pdbx_stereo_config
31124_chem_comp_atom.model_Cartn_x
31125_chem_comp_atom.model_Cartn_y
31126_chem_comp_atom.model_Cartn_z
31127_chem_comp_atom.pdbx_model_Cartn_x_ideal
31128_chem_comp_atom.pdbx_model_Cartn_y_ideal
31129_chem_comp_atom.pdbx_model_Cartn_z_ideal
31130_chem_comp_atom.pdbx_ordinal
31131GLU_LEO2_DHE2 N N N -1 1 N N N 88.261 -7.660 -9.990 1.238 1.821 -0.208 1
31132GLU_LEO2_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 1.135 0.509 0.445 2
31133GLU_LEO2_DHE2 C C C 0 1 N N N 88.474 -6.030 -11.811 2.341 -0.323 0.092 3
31134GLU_LEO2_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 3.206 0.134 -0.636 4
31135GLU_LEO2_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 -0.132 -0.201 -0.034 5
31136GLU_LEO2_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 -1.362 0.580 0.432 6
31137GLU_LEO2_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 -2.611 -0.119 -0.039 7
31138GLU_LEO2_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -2.525 -1.148 -0.688 8
31139GLU_LEO2_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 -3.707 0.343 0.228 9
31140GLU_LEO2_DHE2 OXT OXT O -1 1 N Y N 88.543 -5.801 -13.033 2.452 -1.454 0.535 10
31141GLU_LEO2_DHE2 H H H 0 1 N N N 89.257 -7.746 -10.027 1.281 1.723 -1.212 11
31142GLU_LEO2_DHE2 HA HA H 0 1 N N N 87.920 -8.099 -12.043 1.090 0.644 1.526 12
31143GLU_LEO2_DHE2 HB2 1HB H 0 1 N N N 86.064 -6.160 -10.592 -0.128 -0.257 -1.123 13
31144GLU_LEO2_DHE2 HB3 2HB H 0 1 N N N 85.891 -6.814 -12.293 -0.163 -1.209 0.381 14
31145GLU_LEO2_DHE2 HG2 1HG H 0 1 N N N 85.624 -9.052 -11.408 -1.366 0.636 1.521 15
31146GLU_LEO2_DHE2 HG3 2HG H 0 1 N N N 85.764 -8.377 -9.712 -1.331 1.588 0.017 16
31147#
31148loop_
31149_chem_comp_bond.comp_id
31150_chem_comp_bond.atom_id_1
31151_chem_comp_bond.atom_id_2
31152_chem_comp_bond.value_order
31153_chem_comp_bond.pdbx_aromatic_flag
31154_chem_comp_bond.pdbx_stereo_config
31155_chem_comp_bond.pdbx_ordinal
31156GLU_LEO2_DHE2 N CA SING N N 1
31157GLU_LEO2_DHE2 N H SING N N 2
31158GLU_LEO2_DHE2 CA C SING N N 3
31159GLU_LEO2_DHE2 CA CB SING N N 4
31160GLU_LEO2_DHE2 CA HA SING N N 5
31161GLU_LEO2_DHE2 C O DOUB N N 6
31162GLU_LEO2_DHE2 C OXT SING N N 7
31163GLU_LEO2_DHE2 CB CG SING N N 8
31164GLU_LEO2_DHE2 CB HB2 SING N N 9
31165GLU_LEO2_DHE2 CB HB3 SING N N 10
31166GLU_LEO2_DHE2 CG CD SING N N 11
31167GLU_LEO2_DHE2 CG HG2 SING N N 12
31168GLU_LEO2_DHE2 CG HG3 SING N N 13
31169GLU_LEO2_DHE2 CD OE1 DOUB N N 14
31170GLU_LEO2_DHE2 CD OE2 SING N N 15
31171#
31172loop_
31173_pdbx_chem_comp_descriptor.comp_id
31174_pdbx_chem_comp_descriptor.type
31175_pdbx_chem_comp_descriptor.program
31176_pdbx_chem_comp_descriptor.program_version
31177_pdbx_chem_comp_descriptor.descriptor
31178GLU_LEO2_DHE2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CCC(=O)[O-]
31179GLU_LEO2_DHE2 InChI InChI 1.01 InChI=1/C5H8NO4/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/q-1/p-2/t3-/m0/s1
31180GLU_LEO2_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](CCC([O-])=O)C([O-])=O
31181GLU_LEO2_DHE2 SMILES CACTVS 3.341 [NH-][CH](CCC([O-])=O)C([O-])=O
31182GLU_LEO2_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH-]
31183GLU_LEO2_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)[O-])C(C(=O)[O-])[NH-]
31184#
31185loop_
31186_pdbx_chem_comp_identifier.comp_id
31187_pdbx_chem_comp_identifier.type
31188_pdbx_chem_comp_identifier.program
31189_pdbx_chem_comp_identifier.program_version
31190_pdbx_chem_comp_identifier.identifier
31191GLU_LEO2_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidylpentanedioate
31192GLU_LEO2_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidylpentanedioate
31193#
31194
31195
31196data_FE2
31197#
31198_chem_comp.id FE2
31199_chem_comp.name "FE (II) ION"
31200_chem_comp.type NON-POLYMER
31201_chem_comp.pdbx_type HETAI
31202_chem_comp.formula Fe
31203_chem_comp.mon_nstd_parent_comp_id ?
31204_chem_comp.pdbx_synonyms ?
31205_chem_comp.pdbx_formal_charge 2
31206_chem_comp.pdbx_initial_date 1999-07-08
31207_chem_comp.pdbx_modified_date 2011-06-04
31208_chem_comp.pdbx_ambiguous_flag N
31209_chem_comp.pdbx_release_status REL
31210_chem_comp.pdbx_replaced_by ?
31211_chem_comp.pdbx_replaces ?
31212_chem_comp.formula_weight 55.845
31213_chem_comp.one_letter_code ?
31214_chem_comp.three_letter_code FE2
31215_chem_comp.pdbx_model_coordinates_details ?
31216_chem_comp.pdbx_model_coordinates_missing_flag N
31217_chem_comp.pdbx_ideal_coordinates_details ?
31218_chem_comp.pdbx_ideal_coordinates_missing_flag N
31219_chem_comp.pdbx_model_coordinates_db_code ?
31220_chem_comp.pdbx_subcomponent_list ?
31221_chem_comp.pdbx_processing_site RCSB
31222#
31223_chem_comp_atom.comp_id FE2
31224_chem_comp_atom.atom_id FE
31225_chem_comp_atom.alt_atom_id FE
31226_chem_comp_atom.type_symbol FE
31227_chem_comp_atom.charge 2
31228_chem_comp_atom.pdbx_align 0
31229_chem_comp_atom.pdbx_aromatic_flag N
31230_chem_comp_atom.pdbx_leaving_atom_flag N
31231_chem_comp_atom.pdbx_stereo_config N
31232_chem_comp_atom.model_Cartn_x 0.000
31233_chem_comp_atom.model_Cartn_y 0.000
31234_chem_comp_atom.model_Cartn_z 0.000
31235_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
31236_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
31237_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
31238_chem_comp_atom.pdbx_component_atom_id FE
31239_chem_comp_atom.pdbx_component_comp_id FE2
31240_chem_comp_atom.pdbx_ordinal 1
31241#
31242loop_
31243_pdbx_chem_comp_descriptor.comp_id
31244_pdbx_chem_comp_descriptor.type
31245_pdbx_chem_comp_descriptor.program
31246_pdbx_chem_comp_descriptor.program_version
31247_pdbx_chem_comp_descriptor.descriptor
31248FE2 SMILES ACDLabs 10.04 "[Fe+2]"
31249FE2 SMILES_CANONICAL CACTVS 3.341 "[Fe++]"
31250FE2 SMILES CACTVS 3.341 "[Fe++]"
31251FE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Fe+2]"
31252FE2 SMILES "OpenEye OEToolkits" 1.5.0 "[Fe+2]"
31253FE2 InChI InChI 1.03 InChI=1S/Fe/q+2
31254FE2 InChIKey InChI 1.03 CWYNVVGOOAEACU-UHFFFAOYSA-N
31255#
31256loop_
31257_pdbx_chem_comp_identifier.comp_id
31258_pdbx_chem_comp_identifier.type
31259_pdbx_chem_comp_identifier.program
31260_pdbx_chem_comp_identifier.program_version
31261_pdbx_chem_comp_identifier.identifier
31262FE2 "SYSTEMATIC NAME" ACDLabs 10.04 "iron(2+)"
31263FE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "iron(+2) cation"
31264#
31265loop_
31266_pdbx_chem_comp_audit.comp_id
31267_pdbx_chem_comp_audit.action_type
31268_pdbx_chem_comp_audit.date
31269_pdbx_chem_comp_audit.processing_site
31270FE2 "Create component" 1999-07-08 RCSB
31271FE2 "Modify descriptor" 2011-06-04 RCSB
31272#
31273
31274
31275data_NAD
31276#
31277_chem_comp.id NAD
31278_chem_comp.name NICOTINAMIDE-ADENINE-DINUCLEOTIDE
31279_chem_comp.type NON-POLYMER
31280_chem_comp.pdbx_type HETAIN
31281_chem_comp.formula "C21 H27 N7 O14 P2"
31282_chem_comp.mon_nstd_parent_comp_id ?
31283_chem_comp.pdbx_synonyms ?
31284_chem_comp.pdbx_formal_charge 0
31285_chem_comp.pdbx_initial_date 1999-07-08
31286_chem_comp.pdbx_modified_date 2011-06-04
31287_chem_comp.pdbx_ambiguous_flag N
31288_chem_comp.pdbx_release_status REL
31289_chem_comp.pdbx_replaced_by ?
31290_chem_comp.pdbx_replaces NAH
31291_chem_comp.formula_weight 663.425
31292_chem_comp.one_letter_code ?
31293_chem_comp.three_letter_code NAD
31294_chem_comp.pdbx_model_coordinates_details ?
31295_chem_comp.pdbx_model_coordinates_missing_flag N
31296_chem_comp.pdbx_ideal_coordinates_details ?
31297_chem_comp.pdbx_ideal_coordinates_missing_flag N
31298_chem_comp.pdbx_model_coordinates_db_code 1C1D
31299_chem_comp.pdbx_subcomponent_list ?
31300_chem_comp.pdbx_processing_site RCSB
31301#
31302loop_
31303_chem_comp_atom.comp_id
31304_chem_comp_atom.atom_id
31305_chem_comp_atom.alt_atom_id
31306_chem_comp_atom.type_symbol
31307_chem_comp_atom.charge
31308_chem_comp_atom.pdbx_align
31309_chem_comp_atom.pdbx_aromatic_flag
31310_chem_comp_atom.pdbx_leaving_atom_flag
31311_chem_comp_atom.pdbx_stereo_config
31312_chem_comp_atom.model_Cartn_x
31313_chem_comp_atom.model_Cartn_y
31314_chem_comp_atom.model_Cartn_z
31315_chem_comp_atom.pdbx_model_Cartn_x_ideal
31316_chem_comp_atom.pdbx_model_Cartn_y_ideal
31317_chem_comp_atom.pdbx_model_Cartn_z_ideal
31318_chem_comp_atom.pdbx_component_atom_id
31319_chem_comp_atom.pdbx_component_comp_id
31320_chem_comp_atom.pdbx_ordinal
31321NAD PA AP P 0 1 N N S 19.222 51.636 -19.186 -0.887 -0.813 -0.676 PA NAD 1
31322NAD O1A AO1 O 0 1 N N N 18.340 51.797 -20.358 -1.258 0.102 -1.778 O1A NAD 2
31323NAD O2A AO2 O 0 1 N N N 18.885 52.533 -18.051 -0.249 -2.159 -1.287 O2A NAD 3
31324NAD O5B AO5* O 0 1 N N N 20.682 52.134 -19.596 -2.200 -1.182 0.180 O5B NAD 4
31325NAD C5B AC5* C 0 1 N N N 21.429 51.543 -20.679 -3.159 -1.706 -0.741 C5B NAD 5
31326NAD C4B AC4* C 0 1 N N R 22.529 52.559 -20.842 -4.437 -2.079 0.012 C4B NAD 6
31327NAD O4B AO4* O 0 1 N N N 23.479 52.131 -21.867 -5.068 -0.893 0.523 O4B NAD 7
31328NAD C3B AC3* C 0 1 N N S 22.016 53.911 -21.339 -5.434 -2.754 -0.950 C3B NAD 8
31329NAD O3B AO3* O 0 1 N N N 22.683 54.999 -20.645 -5.745 -4.078 -0.512 O3B NAD 9
31330NAD C2B AC2* C 0 1 N N R 22.391 53.799 -22.811 -6.693 -1.850 -0.881 C2B NAD 10
31331NAD O2B AO2* O 0 1 N N N 22.499 55.103 -23.391 -7.885 -2.638 -0.862 O2B NAD 11
31332NAD C1B AC1* C 0 1 N N R 23.787 53.193 -22.650 -6.493 -1.116 0.469 C1B NAD 12
31333NAD N9A AN9 N 0 1 Y N N 24.232 52.627 -23.888 -7.216 0.158 0.479 N9A NAD 13
31334NAD C8A AC8 C 0 1 Y N N 23.456 52.062 -24.844 -6.723 1.368 0.089 C8A NAD 14
31335NAD N7A AN7 N 0 1 Y N N 24.163 51.575 -25.870 -7.635 2.286 0.229 N7A NAD 15
31336NAD C5A AC5 C 0 1 Y N N 25.468 51.899 -25.524 -8.768 1.725 0.717 C5A NAD 16
31337NAD C6A AC6 C 0 1 Y N N 26.691 51.648 -26.178 -10.042 2.209 1.059 C6A NAD 17
31338NAD N6A AN6 N 0 1 N N N 26.814 51.028 -27.349 -10.352 3.550 0.916 N6A NAD 18
31339NAD N1A AN1 N 0 1 Y N N 27.815 52.074 -25.559 -10.942 1.348 1.524 N1A NAD 19
31340NAD C2A AC2 C 0 1 Y N N 27.688 52.687 -24.351 -10.655 0.067 1.663 C2A NAD 20
31341NAD N3A AN3 N 0 1 Y N N 26.599 52.942 -23.671 -9.476 -0.431 1.355 N3A NAD 21
31342NAD C4A AC4 C 0 1 Y N N 25.520 52.541 -24.314 -8.514 0.352 0.878 C4A NAD 22
31343NAD O3 O3 O 0 1 N N N 19.277 50.088 -18.799 0.191 -0.093 0.279 O3 NAD 23
31344NAD PN NP P 0 1 N N N 19.601 49.476 -17.337 1.204 0.707 -0.683 PN NAD 24
31345NAD O1N NO1 O 0 1 N N N 18.411 49.237 -16.475 0.556 2.042 -1.115 O1N NAD 25
31346NAD O2N NO2 O -1 1 N N N 20.666 50.302 -16.679 1.509 -0.146 -1.934 O2N NAD 26
31347NAD O5D NO5* O 0 1 N N N 20.109 48.046 -17.867 2.573 1.007 0.109 O5D NAD 27
31348NAD C5D NC5* C 0 1 N N N 21.466 47.904 -18.399 3.469 1.610 -0.827 C5D NAD 28
31349NAD C4D NC4* C 0 1 N N R 21.663 46.439 -18.718 4.797 1.921 -0.135 C4D NAD 29
31350NAD O4D NO4* O 0 1 N N N 21.549 45.687 -17.490 5.467 0.698 0.241 O4D NAD 30
31351NAD C3D NC3* C 0 1 N N S 20.666 45.828 -19.706 5.767 2.618 -1.115 C3D NAD 31
31352NAD O3D NO3* O 0 1 N N N 21.260 44.692 -20.357 5.745 4.033 -0.921 O3D NAD 32
31353NAD C2D NC2* C 0 1 N N R 19.642 45.251 -18.741 7.154 2.040 -0.746 C2D NAD 33
31354NAD O2D NO2* O 0 1 N N N 18.884 44.196 -19.362 8.031 3.082 -0.314 O2D NAD 34
31355NAD C1D NC1* C 0 1 N N R 20.561 44.689 -17.680 6.854 1.062 0.411 C1D NAD 35
31356NAD N1N NN1 N 1 1 Y N N 19.878 44.375 -16.435 7.708 -0.125 0.310 N1N NAD 36
31357NAD C2N NC2 C 0 1 Y N N 19.056 45.318 -15.824 8.763 -0.222 1.093 C2N NAD 37
31358NAD C3N NC3 C 0 1 Y N N 18.413 45.064 -14.544 9.601 -1.335 1.017 C3N NAD 38
31359NAD C7N NC7 C 0 1 N N N 17.732 46.217 -13.899 10.789 -1.442 1.891 C7N NAD 39
31360NAD O7N NO7 O 0 1 N N N 17.237 45.926 -12.798 11.045 -0.553 2.680 O7N NAD 40
31361NAD N7N NN7 N 0 1 N N N 17.658 47.471 -14.438 11.588 -2.524 1.813 N7N NAD 41
31362NAD C4N NC4 C 0 1 Y N N 18.566 43.753 -13.912 9.296 -2.352 0.104 C4N NAD 42
31363NAD C5N NC5 C 0 1 Y N N 19.471 42.797 -14.637 8.173 -2.204 -0.690 C5N NAD 43
31364NAD C6N NC6 C 0 1 Y N N 20.037 43.127 -15.786 7.395 -1.067 -0.559 C6N NAD 44
31365NAD HOA2 2HOA H 0 0 N N N 19.452 52.429 -17.296 -0.021 -2.726 -0.537 HOA2 NAD 45
31366NAD H51A AH51 H 0 0 N N N 21.763 50.491 -20.516 -3.388 -0.954 -1.495 H51A NAD 46
31367NAD H52A AH52 H 0 0 N N N 20.843 51.313 -21.600 -2.750 -2.594 -1.225 H52A NAD 47
31368NAD H4B AH4* H 0 1 N N N 22.987 52.650 -19.829 -4.200 -2.755 0.834 H4B NAD 48
31369NAD H3B AH3* H 0 1 N N N 20.935 54.127 -21.169 -5.033 -2.773 -1.963 H3B NAD 49
31370NAD HO3A AHO3 H 0 0 N N N 22.364 55.839 -20.953 -6.415 -4.423 -1.117 HO3A NAD 50
31371NAD H2B AH2* H 0 1 N N N 21.676 53.232 -23.452 -6.711 -1.142 -1.710 H2B NAD 51
31372NAD HO2A AHO2 H 0 0 N N N 22.732 55.033 -24.309 -7.951 -3.066 -1.726 HO2A NAD 52
31373NAD H1B AH1* H 0 1 N N N 24.553 53.917 -22.287 -6.815 -1.745 1.299 H1B NAD 53
31374NAD H8A AH8 H 0 1 N N N 22.355 52.004 -24.792 -5.724 1.540 -0.282 H8A NAD 54
31375NAD H61A AH61 H 0 0 N N N 27.699 50.846 -27.822 -9.686 4.168 0.576 H61A NAD 55
31376NAD H62A AH62 H 0 0 N N N 26.223 51.530 -28.011 -11.235 3.872 1.157 H62A NAD 56
31377NAD H2A AH2 H 0 1 N N N 28.607 53.029 -23.846 -11.416 -0.598 2.045 H2A NAD 57
31378NAD H51N NH51 H 0 0 N N N 21.668 48.573 -19.267 3.031 2.533 -1.206 H51N NAD 58
31379NAD H52N NH52 H 0 0 N N N 22.248 48.313 -17.718 3.643 0.924 -1.656 H52N NAD 59
31380NAD H4D NH4* H 0 1 N N N 22.665 46.381 -19.202 4.629 2.547 0.742 H4D NAD 60
31381NAD H3D NH3* H 0 1 N N N 20.301 46.546 -20.477 5.511 2.371 -2.145 H3D NAD 61
31382NAD HO3N NHO3 H 0 0 N N N 20.641 44.312 -20.970 6.367 4.412 -1.557 HO3N NAD 62
31383NAD H2D NH2* H 0 1 N N N 18.882 45.980 -18.374 7.583 1.507 -1.594 H2D NAD 63
31384NAD HO2N NHO2 H 0 0 N N N 18.244 43.835 -18.759 8.130 3.691 -1.060 HO2N NAD 64
31385NAD H1D NH1* H 0 1 N N N 20.992 43.714 -18.006 7.003 1.554 1.373 H1D NAD 65
31386NAD H2N NH2 H 0 1 N N N 18.913 46.272 -16.357 8.986 0.570 1.791 H2N NAD 66
31387NAD H71N NH71 H 0 0 N N N 18.064 47.710 -15.342 12.367 -2.594 2.386 H71N NAD 67
31388NAD H72N NH72 H 0 0 N N N 17.190 48.262 -13.995 11.382 -3.235 1.186 H72N NAD 68
31389NAD H4N NH4 H 0 1 N N N 18.044 43.507 -12.971 9.920 -3.229 0.023 H4N NAD 69
31390NAD H5N NH5 H 0 1 N N N 19.738 41.780 -14.302 7.906 -2.967 -1.406 H5N NAD 70
31391NAD H6N NH6 H 0 1 N N N 20.665 42.331 -16.219 6.518 -0.948 -1.178 H6N NAD 71
31392#
31393loop_
31394_chem_comp_bond.comp_id
31395_chem_comp_bond.atom_id_1
31396_chem_comp_bond.atom_id_2
31397_chem_comp_bond.value_order
31398_chem_comp_bond.pdbx_aromatic_flag
31399_chem_comp_bond.pdbx_stereo_config
31400_chem_comp_bond.pdbx_ordinal
31401NAD PA O1A DOUB N N 1
31402NAD PA O2A SING N N 2
31403NAD PA O5B SING N N 3
31404NAD PA O3 SING N N 4
31405NAD O2A HOA2 SING N N 5
31406NAD O5B C5B SING N N 6
31407NAD C5B C4B SING N N 7
31408NAD C5B H51A SING N N 8
31409NAD C5B H52A SING N N 9
31410NAD C4B O4B SING N N 10
31411NAD C4B C3B SING N N 11
31412NAD C4B H4B SING N N 12
31413NAD O4B C1B SING N N 13
31414NAD C3B O3B SING N N 14
31415NAD C3B C2B SING N N 15
31416NAD C3B H3B SING N N 16
31417NAD O3B HO3A SING N N 17
31418NAD C2B O2B SING N N 18
31419NAD C2B C1B SING N N 19
31420NAD C2B H2B SING N N 20
31421NAD O2B HO2A SING N N 21
31422NAD C1B N9A SING N N 22
31423NAD C1B H1B SING N N 23
31424NAD N9A C8A SING Y N 24
31425NAD N9A C4A SING Y N 25
31426NAD C8A N7A DOUB Y N 26
31427NAD C8A H8A SING N N 27
31428NAD N7A C5A SING Y N 28
31429NAD C5A C6A SING Y N 29
31430NAD C5A C4A DOUB Y N 30
31431NAD C6A N6A SING N N 31
31432NAD C6A N1A DOUB Y N 32
31433NAD N6A H61A SING N N 33
31434NAD N6A H62A SING N N 34
31435NAD N1A C2A SING Y N 35
31436NAD C2A N3A DOUB Y N 36
31437NAD C2A H2A SING N N 37
31438NAD N3A C4A SING Y N 38
31439NAD O3 PN SING N N 39
31440NAD PN O1N DOUB N N 40
31441NAD PN O2N SING N N 41
31442NAD PN O5D SING N N 42
31443NAD O5D C5D SING N N 43
31444NAD C5D C4D SING N N 44
31445NAD C5D H51N SING N N 45
31446NAD C5D H52N SING N N 46
31447NAD C4D O4D SING N N 47
31448NAD C4D C3D SING N N 48
31449NAD C4D H4D SING N N 49
31450NAD O4D C1D SING N N 50
31451NAD C3D O3D SING N N 51
31452NAD C3D C2D SING N N 52
31453NAD C3D H3D SING N N 53
31454NAD O3D HO3N SING N N 54
31455NAD C2D O2D SING N N 55
31456NAD C2D C1D SING N N 56
31457NAD C2D H2D SING N N 57
31458NAD O2D HO2N SING N N 58
31459NAD C1D N1N SING N N 59
31460NAD C1D H1D SING N N 60
31461NAD N1N C2N SING Y N 61
31462NAD N1N C6N DOUB Y N 62
31463NAD C2N C3N DOUB Y N 63
31464NAD C2N H2N SING N N 64
31465NAD C3N C7N SING N N 65
31466NAD C3N C4N SING Y N 66
31467NAD C7N O7N DOUB N N 67
31468NAD C7N N7N SING N N 68
31469NAD N7N H71N SING N N 69
31470NAD N7N H72N SING N N 70
31471NAD C4N C5N DOUB Y N 71
31472NAD C4N H4N SING N N 72
31473NAD C5N C6N SING Y N 73
31474NAD C5N H5N SING N N 74
31475NAD C6N H6N SING N N 75
31476#
31477loop_
31478_pdbx_chem_comp_descriptor.comp_id
31479_pdbx_chem_comp_descriptor.type
31480_pdbx_chem_comp_descriptor.program
31481_pdbx_chem_comp_descriptor.program_version
31482_pdbx_chem_comp_descriptor.descriptor
31483NAD SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"
31484NAD SMILES CACTVS 3.341 "NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O"
31485NAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N"
31486NAD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N"
31487NAD InChI InChI 1.03
31488;InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
31489;
31490NAD InChIKey InChI 1.03 BAWFJGJZGIEFAR-NNYOXOHSSA-N
31491#
31492loop_
31493_pdbx_chem_comp_identifier.comp_id
31494_pdbx_chem_comp_identifier.type
31495_pdbx_chem_comp_identifier.program
31496_pdbx_chem_comp_identifier.program_version
31497_pdbx_chem_comp_identifier.identifier
31498NAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate"
31499#
31500loop_
31501_pdbx_chem_comp_audit.comp_id
31502_pdbx_chem_comp_audit.action_type
31503_pdbx_chem_comp_audit.date
31504_pdbx_chem_comp_audit.processing_site
31505NAD "Create component" 1999-07-08 RCSB
31506NAD "Modify descriptor" 2011-06-04 RCSB
31507#
31508
31509
31510data_HY3
31511#
31512_chem_comp.id HY3
31513_chem_comp.name 3-HYDROXYPROLINE
31514_chem_comp.type "L-PEPTIDE LINKING"
31515_chem_comp.pdbx_type ATOMP
31516_chem_comp.formula "C5 H9 N O3"
31517_chem_comp.mon_nstd_parent_comp_id PRO
31518_chem_comp.pdbx_synonyms "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid"
31519_chem_comp.pdbx_formal_charge 0
31520_chem_comp.pdbx_initial_date 2006-03-22
31521_chem_comp.pdbx_modified_date 2011-06-04
31522_chem_comp.pdbx_ambiguous_flag N
31523_chem_comp.pdbx_release_status REL
31524_chem_comp.pdbx_replaced_by ?
31525_chem_comp.pdbx_replaces ?
31526_chem_comp.formula_weight 131.130
31527_chem_comp.one_letter_code P
31528_chem_comp.three_letter_code HY3
31529_chem_comp.pdbx_model_coordinates_details ?
31530_chem_comp.pdbx_model_coordinates_missing_flag N
31531_chem_comp.pdbx_ideal_coordinates_details Corina
31532_chem_comp.pdbx_ideal_coordinates_missing_flag N
31533_chem_comp.pdbx_model_coordinates_db_code 2G66
31534_chem_comp.pdbx_subcomponent_list ?
31535_chem_comp.pdbx_processing_site RCSB
31536#
31537loop_
31538_chem_comp_atom.comp_id
31539_chem_comp_atom.atom_id
31540_chem_comp_atom.alt_atom_id
31541_chem_comp_atom.type_symbol
31542_chem_comp_atom.charge
31543_chem_comp_atom.pdbx_align
31544_chem_comp_atom.pdbx_aromatic_flag
31545_chem_comp_atom.pdbx_leaving_atom_flag
31546_chem_comp_atom.pdbx_stereo_config
31547_chem_comp_atom.model_Cartn_x
31548_chem_comp_atom.model_Cartn_y
31549_chem_comp_atom.model_Cartn_z
31550_chem_comp_atom.pdbx_model_Cartn_x_ideal
31551_chem_comp_atom.pdbx_model_Cartn_y_ideal
31552_chem_comp_atom.pdbx_model_Cartn_z_ideal
31553_chem_comp_atom.pdbx_component_atom_id
31554_chem_comp_atom.pdbx_component_comp_id
31555_chem_comp_atom.pdbx_ordinal
31556HY3 C1 C1 C 0 1 N N N 4.402 24.209 82.570 -1.533 -0.174 0.000 C1 HY3 1
31557HY3 O1 O1 O 0 1 N N N 3.749 23.161 82.517 -1.911 -1.076 -0.710 O1 HY3 2
31558HY3 N1 N1 N 0 1 N N N 4.674 23.733 84.915 0.520 -1.479 0.345 N1 HY3 3
31559HY3 C2 C2 C 0 1 N N S 5.156 24.538 83.783 -0.104 -0.137 0.477 C2 HY3 4
31560HY3 C3 C3 C 0 1 N N S 6.639 24.145 83.709 0.743 0.778 -0.433 C3 HY3 5
31561HY3 C4 C4 C 0 1 N N N 6.651 22.719 84.175 2.114 0.078 -0.539 C4 HY3 6
31562HY3 C5 C5 C 0 1 N N N 5.702 22.773 85.371 1.979 -1.201 0.315 C5 HY3 7
31563HY3 O2 O2 O 0 1 N N N 7.372 24.987 84.631 0.890 2.069 0.161 O2 HY3 8
31564HY3 OXT OXT O 0 1 N Y N 4.422 25.098 81.450 -2.386 0.799 0.359 OXT HY3 9
31565HY3 H H H 0 1 N Y N 4.445 24.345 85.672 0.280 -2.068 1.128 H HY3 10
31566HY3 HN HN H 0 1 N N N 5.026 25.625 83.895 -0.058 0.204 1.511 HN HY3 11
31567HY3 HB HB H 0 1 N N N 7.091 24.258 82.712 0.284 0.863 -1.418 HB HY3 12
31568HY3 HG HG H 0 1 N N N 6.298 22.026 83.397 2.328 -0.180 -1.576 HG HY3 13
31569HY3 HGA HGA H 0 1 N N N 7.655 22.343 84.423 2.899 0.720 -0.138 HGA HY3 14
31570HY3 HD HD H 0 1 N N N 6.210 23.118 86.283 2.353 -1.025 1.324 HD HY3 15
31571HY3 HDA HDA H 0 1 N N N 5.291 21.791 85.648 2.514 -2.028 -0.151 HDA HY3 16
31572HY3 HO1 HO1 H 0 1 N N N 7.533 24.510 85.437 1.414 2.688 -0.366 HO1 HY3 17
31573HY3 HXT HXT H 0 1 N Y N 3.887 24.740 80.751 -3.291 0.735 0.026 HXT HY3 18
31574#
31575loop_
31576_chem_comp_bond.comp_id
31577_chem_comp_bond.atom_id_1
31578_chem_comp_bond.atom_id_2
31579_chem_comp_bond.value_order
31580_chem_comp_bond.pdbx_aromatic_flag
31581_chem_comp_bond.pdbx_stereo_config
31582_chem_comp_bond.pdbx_ordinal
31583HY3 C1 O1 DOUB N N 1
31584HY3 C1 C2 SING N N 2
31585HY3 C1 OXT SING N N 3
31586HY3 N1 C2 SING N N 4
31587HY3 N1 C5 SING N N 5
31588HY3 N1 H SING N N 6
31589HY3 C2 C3 SING N N 7
31590HY3 C2 HN SING N N 8
31591HY3 C3 C4 SING N N 9
31592HY3 C3 O2 SING N N 10
31593HY3 C3 HB SING N N 11
31594HY3 C4 C5 SING N N 12
31595HY3 C4 HG SING N N 13
31596HY3 C4 HGA SING N N 14
31597HY3 C5 HD SING N N 15
31598HY3 C5 HDA SING N N 16
31599HY3 O2 HO1 SING N N 17
31600HY3 OXT HXT SING N N 18
31601#
31602loop_
31603_pdbx_chem_comp_descriptor.comp_id
31604_pdbx_chem_comp_descriptor.type
31605_pdbx_chem_comp_descriptor.program
31606_pdbx_chem_comp_descriptor.program_version
31607_pdbx_chem_comp_descriptor.descriptor
31608HY3 SMILES ACDLabs 10.04 "O=C(O)C1NCCC1O"
31609HY3 SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CCN[C@@H]1C(O)=O"
31610HY3 SMILES CACTVS 3.341 "O[CH]1CCN[CH]1C(O)=O"
31611HY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CN[C@@H]([C@H]1O)C(=O)O"
31612HY3 SMILES "OpenEye OEToolkits" 1.5.0 "C1CNC(C1O)C(=O)O"
31613HY3 InChI InChI 1.03 "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1"
31614HY3 InChIKey InChI 1.03 BJBUEDPLEOHJGE-IMJSIDKUSA-N
31615#
31616loop_
31617_pdbx_chem_comp_identifier.comp_id
31618_pdbx_chem_comp_identifier.type
31619_pdbx_chem_comp_identifier.program
31620_pdbx_chem_comp_identifier.program_version
31621_pdbx_chem_comp_identifier.identifier
31622HY3 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-hydroxy-L-proline"
31623HY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid"
31624#
31625loop_
31626_pdbx_chem_comp_audit.comp_id
31627_pdbx_chem_comp_audit.action_type
31628_pdbx_chem_comp_audit.date
31629_pdbx_chem_comp_audit.processing_site
31630HY3 "Create component" 2006-03-22 RCSB
31631HY3 "Modify descriptor" 2011-06-04 RCSB
31632#
31633
31634
31635data_TYR_LEO2
31636#
31637_chem_comp.id TYR_LEO2
31638_chem_comp.name "L-TYROSINE C-TERMINAL DEPROTONATED FRAGMENT"
31639_chem_comp.type "L-PEPTIDE LINKING"
31640_chem_comp.pdbx_type ATOMP
31641_chem_comp.formula "C9 H9 N O3"
31642_chem_comp.mon_nstd_parent_comp_id TYR
31643_chem_comp.pdbx_synonyms ?
31644_chem_comp.pdbx_formal_charge -2
31645_chem_comp.pdbx_initial_date 2006-12-20
31646_chem_comp.pdbx_modified_date 2008-04-15
31647_chem_comp.pdbx_ambiguous_flag N
31648_chem_comp.pdbx_release_status REL
31649_chem_comp.pdbx_replaced_by ?
31650_chem_comp.pdbx_replaces ?
31651_chem_comp.formula_weight 179.173
31652_chem_comp.one_letter_code Y
31653_chem_comp.three_letter_code TYR
31654_chem_comp.pdbx_model_coordinates_details ?
31655_chem_comp.pdbx_model_coordinates_missing_flag N
31656_chem_comp.pdbx_ideal_coordinates_details Corina
31657_chem_comp.pdbx_ideal_coordinates_missing_flag N
31658_chem_comp.pdbx_model_coordinates_db_code ?
31659_chem_comp.pdbx_processing_site ?
31660#
31661loop_
31662_chem_comp_atom.comp_id
31663_chem_comp_atom.atom_id
31664_chem_comp_atom.alt_atom_id
31665_chem_comp_atom.type_symbol
31666_chem_comp_atom.charge
31667_chem_comp_atom.pdbx_align
31668_chem_comp_atom.pdbx_aromatic_flag
31669_chem_comp_atom.pdbx_leaving_atom_flag
31670_chem_comp_atom.pdbx_stereo_config
31671_chem_comp_atom.model_Cartn_x
31672_chem_comp_atom.model_Cartn_y
31673_chem_comp_atom.model_Cartn_z
31674_chem_comp_atom.pdbx_model_Cartn_x_ideal
31675_chem_comp_atom.pdbx_model_Cartn_y_ideal
31676_chem_comp_atom.pdbx_model_Cartn_z_ideal
31677_chem_comp_atom.pdbx_ordinal
31678TYR_LEO2 N N N -1 1 N N N 5.005 5.256 15.563 1.548 1.447 0.785 1
31679TYR_LEO2 CA CA C 0 1 N N S 5.326 6.328 16.507 1.765 0.039 0.425 2
31680TYR_LEO2 C C C 0 1 N N N 4.742 7.680 16.116 3.225 -0.184 0.128 3
31681TYR_LEO2 O O O 0 1 N N N 4.185 8.411 16.947 3.652 -1.317 -0.014 4
31682TYR_LEO2 CB CB C 0 1 N N N 6.836 6.389 16.756 0.934 -0.305 -0.813 5
31683TYR_LEO2 CG CG C 0 1 Y N N 7.377 5.438 17.795 -0.532 -0.200 -0.479 6
31684TYR_LEO2 CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 -1.195 1.001 -0.652 7
31685TYR_LEO2 CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 -1.213 -1.306 -0.005 8
31686TYR_LEO2 CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 -2.538 1.100 -0.347 9
31687TYR_LEO2 CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 -2.556 -1.212 0.301 10
31688TYR_LEO2 CZ CZ C 0 1 Y N N 8.439 3.756 19.805 -3.223 -0.007 0.134 11
31689TYR_LEO2 OH OH O 0 1 N N N 8.954 2.936 20.781 -4.544 0.088 0.436 12
31690TYR_LEO2 OXT OXT O -1 1 N Y N 4.840 8.051 14.829 3.980 0.768 0.028 13
31691TYR_LEO2 H H H 0 1 N N N 4.932 5.635 14.640 1.822 2.059 0.031 14
31692TYR_LEO2 HA HA H 0 1 N N N 4.833 6.077 17.458 1.462 -0.599 1.255 15
31693TYR_LEO2 HB2 1HB H 0 1 N N N 7.334 6.152 15.804 1.174 0.391 -1.617 16
31694TYR_LEO2 HB3 2HB H 0 1 N N N 7.035 7.399 17.143 1.162 -1.322 -1.132 17
31695TYR_LEO2 HD1 HD1 H 0 1 N N N 5.981 6.002 19.304 -0.661 1.863 -1.026 18
31696TYR_LEO2 HD2 HD2 H 0 1 N N N 8.950 4.627 16.586 -0.694 -2.244 0.125 19
31697TYR_LEO2 HE1 HE1 H 0 1 N N N 6.817 4.486 21.021 -3.056 2.039 -0.482 20
31698TYR_LEO2 HE2 HE2 H 0 1 N N N 9.912 3.229 18.345 -3.088 -2.077 0.671 21
31699TYR_LEO2 HH HH H 0 1 N N N 9.073 2.061 20.430 -5.132 -0.117 -0.304 22
31700#
31701loop_
31702_chem_comp_bond.comp_id
31703_chem_comp_bond.atom_id_1
31704_chem_comp_bond.atom_id_2
31705_chem_comp_bond.value_order
31706_chem_comp_bond.pdbx_aromatic_flag
31707_chem_comp_bond.pdbx_stereo_config
31708_chem_comp_bond.pdbx_ordinal
31709TYR_LEO2 N CA SING N N 1
31710TYR_LEO2 N H SING N N 2
31711TYR_LEO2 CA C SING N N 3
31712TYR_LEO2 CA CB SING N N 4
31713TYR_LEO2 CA HA SING N N 5
31714TYR_LEO2 C O DOUB N N 6
31715TYR_LEO2 C OXT SING N N 7
31716TYR_LEO2 CB CG SING N N 8
31717TYR_LEO2 CB HB2 SING N N 9
31718TYR_LEO2 CB HB3 SING N N 10
31719TYR_LEO2 CG CD1 DOUB Y N 11
31720TYR_LEO2 CG CD2 SING Y N 12
31721TYR_LEO2 CD1 CE1 SING Y N 13
31722TYR_LEO2 CD1 HD1 SING N N 14
31723TYR_LEO2 CD2 CE2 DOUB Y N 15
31724TYR_LEO2 CD2 HD2 SING N N 16
31725TYR_LEO2 CE1 CZ DOUB Y N 17
31726TYR_LEO2 CE1 HE1 SING N N 18
31727TYR_LEO2 CE2 CZ SING Y N 19
31728TYR_LEO2 CE2 HE2 SING N N 20
31729TYR_LEO2 CZ OH SING N N 21
31730TYR_LEO2 OH HH SING N N 22
31731#
31732loop_
31733_pdbx_chem_comp_descriptor.comp_id
31734_pdbx_chem_comp_descriptor.type
31735_pdbx_chem_comp_descriptor.program
31736_pdbx_chem_comp_descriptor.program_version
31737_pdbx_chem_comp_descriptor.descriptor
31738TYR_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])Cc1ccc(O)cc1
31739TYR_LEO2 InChI InChI 1.01 InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,10-11H,5H2,(H,12,13)/q-1/p-1/t8-/m0/s1
31740TYR_LEO2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1ccc(O)cc1)C([O-])=O
31741TYR_LEO2 SMILES CACTVS 3.341 [NH-][CH](Cc1ccc(O)cc1)C([O-])=O
31742TYR_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H](C(=O)[O-])[NH-])O
31743TYR_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(C(=O)[O-])[NH-])O
31744#
31745loop_
31746_pdbx_chem_comp_identifier.comp_id
31747_pdbx_chem_comp_identifier.type
31748_pdbx_chem_comp_identifier.program
31749_pdbx_chem_comp_identifier.program_version
31750_pdbx_chem_comp_identifier.identifier
31751TYR_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-(4-hydroxyphenyl)propanoate
31752TYR_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-(4-hydroxyphenyl)propanoate
31753#
31754
31755
31756data_AG
31757#
31758_chem_comp.id AG
31759_chem_comp.name "SILVER ION"
31760_chem_comp.type NON-POLYMER
31761_chem_comp.pdbx_type HETAIN
31762_chem_comp.formula Ag
31763_chem_comp.mon_nstd_parent_comp_id ?
31764_chem_comp.pdbx_synonyms ?
31765_chem_comp.pdbx_formal_charge 1
31766_chem_comp.pdbx_initial_date 1999-07-08
31767_chem_comp.pdbx_modified_date 2011-06-04
31768_chem_comp.pdbx_ambiguous_flag N
31769_chem_comp.pdbx_release_status REL
31770_chem_comp.pdbx_replaced_by ?
31771_chem_comp.pdbx_replaces ?
31772_chem_comp.formula_weight 107.868
31773_chem_comp.one_letter_code ?
31774_chem_comp.three_letter_code AG
31775_chem_comp.pdbx_model_coordinates_details ?
31776_chem_comp.pdbx_model_coordinates_missing_flag N
31777_chem_comp.pdbx_ideal_coordinates_details ?
31778_chem_comp.pdbx_ideal_coordinates_missing_flag N
31779_chem_comp.pdbx_model_coordinates_db_code ?
31780_chem_comp.pdbx_subcomponent_list ?
31781_chem_comp.pdbx_processing_site RCSB
31782#
31783_chem_comp_atom.comp_id AG
31784_chem_comp_atom.atom_id AG
31785_chem_comp_atom.alt_atom_id AG
31786_chem_comp_atom.type_symbol AG
31787_chem_comp_atom.charge 1
31788_chem_comp_atom.pdbx_align 0
31789_chem_comp_atom.pdbx_aromatic_flag N
31790_chem_comp_atom.pdbx_leaving_atom_flag N
31791_chem_comp_atom.pdbx_stereo_config N
31792_chem_comp_atom.model_Cartn_x 0.000
31793_chem_comp_atom.model_Cartn_y 0.000
31794_chem_comp_atom.model_Cartn_z 0.000
31795_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
31796_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
31797_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
31798_chem_comp_atom.pdbx_component_atom_id AG
31799_chem_comp_atom.pdbx_component_comp_id AG
31800_chem_comp_atom.pdbx_ordinal 1
31801#
31802loop_
31803_pdbx_chem_comp_descriptor.comp_id
31804_pdbx_chem_comp_descriptor.type
31805_pdbx_chem_comp_descriptor.program
31806_pdbx_chem_comp_descriptor.program_version
31807_pdbx_chem_comp_descriptor.descriptor
31808AG SMILES ACDLabs 10.04 "[Ag+]"
31809AG SMILES_CANONICAL CACTVS 3.341 "[Ag+]"
31810AG SMILES CACTVS 3.341 "[Ag+]"
31811AG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Ag+]"
31812AG SMILES "OpenEye OEToolkits" 1.5.0 "[Ag+]"
31813AG InChI InChI 1.03 InChI=1S/Ag/q+1
31814AG InChIKey InChI 1.03 FOIXSVOLVBLSDH-UHFFFAOYSA-N
31815#
31816loop_
31817_pdbx_chem_comp_identifier.comp_id
31818_pdbx_chem_comp_identifier.type
31819_pdbx_chem_comp_identifier.program
31820_pdbx_chem_comp_identifier.program_version
31821_pdbx_chem_comp_identifier.identifier
31822AG "SYSTEMATIC NAME" ACDLabs 10.04 "silver(1+)"
31823AG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "silver(+1) cation"
31824#
31825loop_
31826_pdbx_chem_comp_audit.comp_id
31827_pdbx_chem_comp_audit.action_type
31828_pdbx_chem_comp_audit.date
31829_pdbx_chem_comp_audit.processing_site
31830AG "Create component" 1999-07-08 RCSB
31831AG "Modify descriptor" 2011-06-04 RCSB
31832#
31833
31834
31835data_RIB
31836#
31837_chem_comp.id RIB
31838_chem_comp.name RIBOSE
31839_chem_comp.type "D-saccharide, alpha linking"
31840_chem_comp.pdbx_type ATOMS
31841_chem_comp.formula "C5 H10 O5"
31842_chem_comp.mon_nstd_parent_comp_id ?
31843_chem_comp.pdbx_synonyms ?
31844_chem_comp.pdbx_formal_charge 0
31845_chem_comp.pdbx_initial_date 1999-07-08
31846_chem_comp.pdbx_modified_date 2019-12-09
31847_chem_comp.pdbx_ambiguous_flag N
31848_chem_comp.pdbx_release_status REL
31849_chem_comp.pdbx_replaced_by ?
31850_chem_comp.pdbx_replaces ?
31851_chem_comp.formula_weight 150.130
31852_chem_comp.one_letter_code ?
31853_chem_comp.three_letter_code RIB
31854_chem_comp.pdbx_model_coordinates_details ?
31855_chem_comp.pdbx_model_coordinates_missing_flag N
31856_chem_comp.pdbx_ideal_coordinates_details ?
31857_chem_comp.pdbx_ideal_coordinates_missing_flag N
31858_chem_comp.pdbx_model_coordinates_db_code 1RKD
31859_chem_comp.pdbx_subcomponent_list ?
31860_chem_comp.pdbx_processing_site RCSB
31861#
31862loop_
31863_chem_comp_atom.comp_id
31864_chem_comp_atom.atom_id
31865_chem_comp_atom.alt_atom_id
31866_chem_comp_atom.type_symbol
31867_chem_comp_atom.charge
31868_chem_comp_atom.pdbx_align
31869_chem_comp_atom.pdbx_aromatic_flag
31870_chem_comp_atom.pdbx_leaving_atom_flag
31871_chem_comp_atom.pdbx_stereo_config
31872_chem_comp_atom.model_Cartn_x
31873_chem_comp_atom.model_Cartn_y
31874_chem_comp_atom.model_Cartn_z
31875_chem_comp_atom.pdbx_model_Cartn_x_ideal
31876_chem_comp_atom.pdbx_model_Cartn_y_ideal
31877_chem_comp_atom.pdbx_model_Cartn_z_ideal
31878_chem_comp_atom.pdbx_component_atom_id
31879_chem_comp_atom.pdbx_component_comp_id
31880_chem_comp_atom.pdbx_ordinal
31881RIB "O5'" O5* O 0 1 N N N -22.638 14.721 43.822 -0.774 -0.372 3.102 "O5'" RIB 1
31882RIB "C5'" C5* C 0 1 N N N -21.843 14.285 44.944 0.124 0.364 2.271 "C5'" RIB 2
31883RIB "C4'" C4* C 0 1 N N R -20.428 14.057 44.341 0.184 -0.281 0.885 "C4'" RIB 3
31884RIB "O4'" O4* O 0 1 N N N -19.948 15.274 43.768 -1.110 -0.245 0.276 "O4'" RIB 4
31885RIB "C3'" C3* C 0 1 N N S -19.396 13.613 45.381 1.151 0.511 -0.020 "C3'" RIB 5
31886RIB "O3'" O3* O 0 1 N N N -19.441 12.184 45.500 2.419 -0.141 -0.116 "O3'" RIB 6
31887RIB "C2'" C2* C 0 1 N N R -18.089 14.222 44.874 0.412 0.487 -1.387 "C2'" RIB 7
31888RIB "O2'" O2* O 0 1 N N N -17.199 13.200 44.431 0.687 -0.720 -2.100 "O2'" RIB 8
31889RIB "C1'" C1* C 0 1 N N S -18.512 15.123 43.696 -1.065 0.539 -0.925 "C1'" RIB 9
31890RIB "O1'" O1* O 0 1 N Y N -18.241 14.414 42.529 -1.918 -0.028 -1.921 "O1'" RIB 10
31891RIB "HO5'" *HO5 H 0 0 N Y N -23.502 14.860 44.190 -0.783 0.067 3.963 "HO5'" RIB 11
31892RIB "H5'1" 1H5* H 0 0 N N N -21.862 14.979 45.815 -0.225 1.392 2.178 "H5'1" RIB 12
31893RIB "H5'2" 2H5* H 0 0 N N N -22.258 13.401 45.483 1.119 0.359 2.718 "H5'2" RIB 13
31894RIB "H4'" H4* H 0 1 N N N -20.542 13.248 43.581 0.523 -1.313 0.973 "H4'" RIB 14
31895RIB "H3'" H3* H 0 1 N N N -19.564 13.959 46.427 1.269 1.533 0.339 "H3'" RIB 15
31896RIB "HO3'" *HO3 H 0 0 N Y N -18.800 11.908 46.145 2.940 0.354 -0.763 "HO3'" RIB 16
31897RIB "H2'" H2* H 0 1 N N N -17.549 14.789 45.667 0.667 1.361 -1.987 "H2'" RIB 17
31898RIB "HO2'" *HO2 H 0 0 N Y N -16.386 13.578 44.115 0.116 -0.720 -2.880 "HO2'" RIB 18
31899RIB "H1'" H1* H 0 1 N N N -17.989 16.107 43.720 -1.360 1.568 -0.717 "H1'" RIB 19
31900RIB "HO1'" *HO1 H 0 0 N Y N -17.297 14.314 42.481 -2.816 -0.009 -1.563 "HO1'" RIB 20
31901#
31902loop_
31903_chem_comp_bond.comp_id
31904_chem_comp_bond.atom_id_1
31905_chem_comp_bond.atom_id_2
31906_chem_comp_bond.value_order
31907_chem_comp_bond.pdbx_aromatic_flag
31908_chem_comp_bond.pdbx_stereo_config
31909_chem_comp_bond.pdbx_ordinal
31910RIB "O5'" "C5'" SING N N 1
31911RIB "O5'" "HO5'" SING N N 2
31912RIB "C5'" "C4'" SING N N 3
31913RIB "C5'" "H5'1" SING N N 4
31914RIB "C5'" "H5'2" SING N N 5
31915RIB "C4'" "O4'" SING N N 6
31916RIB "C4'" "C3'" SING N N 7
31917RIB "C4'" "H4'" SING N N 8
31918RIB "O4'" "C1'" SING N N 9
31919RIB "C3'" "O3'" SING N N 10
31920RIB "C3'" "C2'" SING N N 11
31921RIB "C3'" "H3'" SING N N 12
31922RIB "O3'" "HO3'" SING N N 13
31923RIB "C2'" "O2'" SING N N 14
31924RIB "C2'" "C1'" SING N N 15
31925RIB "C2'" "H2'" SING N N 16
31926RIB "O2'" "HO2'" SING N N 17
31927RIB "C1'" "O1'" SING N N 18
31928RIB "C1'" "H1'" SING N N 19
31929RIB "O1'" "HO1'" SING N N 20
31930#
31931loop_
31932_pdbx_chem_comp_descriptor.comp_id
31933_pdbx_chem_comp_descriptor.type
31934_pdbx_chem_comp_descriptor.program
31935_pdbx_chem_comp_descriptor.program_version
31936_pdbx_chem_comp_descriptor.descriptor
31937RIB SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CO"
31938RIB SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O"
31939RIB SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH]1O"
31940RIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O"
31941RIB SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)O)O)O)O"
31942RIB InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1"
31943RIB InChIKey InChI 1.03 HMFHBZSHGGEWLO-AIHAYLRMSA-N
31944#
31945loop_
31946_pdbx_chem_comp_identifier.comp_id
31947_pdbx_chem_comp_identifier.type
31948_pdbx_chem_comp_identifier.program
31949_pdbx_chem_comp_identifier.program_version
31950_pdbx_chem_comp_identifier.identifier
31951RIB "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-ribofuranose
31952RIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"
31953RIB "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DRibfa
31954RIB "COMMON NAME" GMML 1.0 a-D-ribofuranose
31955RIB "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Ribf
31956RIB "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rib
31957#
31958loop_
31959_pdbx_chem_comp_feature.comp_id
31960_pdbx_chem_comp_feature.source
31961_pdbx_chem_comp_feature.type
31962_pdbx_chem_comp_feature.value
31963RIB PDB "CARBOHYDRATE ISOMER" D
31964RIB PDB "CARBOHYDRATE RING" furanose
31965RIB PDB "CARBOHYDRATE ANOMER" alpha
31966#
31967loop_
31968_pdbx_chem_comp_audit.comp_id
31969_pdbx_chem_comp_audit.action_type
31970_pdbx_chem_comp_audit.date
31971_pdbx_chem_comp_audit.processing_site
31972RIB "Create component" 1999-07-08 RCSB
31973RIB "Modify descriptor" 2011-06-04 RCSB
31974RIB "Other modification" 2019-08-12 RCSB
31975RIB "Other modification" 2019-12-19 RCSB
31976#
31977
31978
31979data_RM4
31980#
31981_chem_comp.id RM4
31982_chem_comp.name 6-deoxy-beta-L-mannopyranose
31983_chem_comp.type "L-saccharide, beta linking"
31984_chem_comp.pdbx_type ATOMS
31985_chem_comp.formula "C6 H12 O5"
31986_chem_comp.mon_nstd_parent_comp_id ?
31987_chem_comp.pdbx_synonyms ?
31988_chem_comp.pdbx_formal_charge 0
31989_chem_comp.pdbx_initial_date 2008-10-22
31990_chem_comp.pdbx_modified_date 2019-12-09
31991_chem_comp.pdbx_ambiguous_flag N
31992_chem_comp.pdbx_release_status REL
31993_chem_comp.pdbx_replaced_by ?
31994_chem_comp.pdbx_replaces ?
31995_chem_comp.formula_weight 164.156
31996_chem_comp.one_letter_code ?
31997_chem_comp.three_letter_code RM4
31998_chem_comp.pdbx_model_coordinates_details ?
31999_chem_comp.pdbx_model_coordinates_missing_flag N
32000_chem_comp.pdbx_ideal_coordinates_details Corina
32001_chem_comp.pdbx_ideal_coordinates_missing_flag N
32002_chem_comp.pdbx_model_coordinates_db_code 2QLX
32003_chem_comp.pdbx_subcomponent_list ?
32004_chem_comp.pdbx_processing_site RCSB
32005#
32006loop_
32007_chem_comp_atom.comp_id
32008_chem_comp_atom.atom_id
32009_chem_comp_atom.alt_atom_id
32010_chem_comp_atom.type_symbol
32011_chem_comp_atom.charge
32012_chem_comp_atom.pdbx_align
32013_chem_comp_atom.pdbx_aromatic_flag
32014_chem_comp_atom.pdbx_leaving_atom_flag
32015_chem_comp_atom.pdbx_stereo_config
32016_chem_comp_atom.model_Cartn_x
32017_chem_comp_atom.model_Cartn_y
32018_chem_comp_atom.model_Cartn_z
32019_chem_comp_atom.pdbx_model_Cartn_x_ideal
32020_chem_comp_atom.pdbx_model_Cartn_y_ideal
32021_chem_comp_atom.pdbx_model_Cartn_z_ideal
32022_chem_comp_atom.pdbx_component_atom_id
32023_chem_comp_atom.pdbx_component_comp_id
32024_chem_comp_atom.pdbx_ordinal
32025RM4 C1 C1 C 0 1 N N S 3.551 17.760 14.612 1.474 -0.452 -0.600 C1 RM4 1
32026RM4 C2 C2 C 0 1 N N R 2.040 17.600 14.432 1.056 0.961 -0.183 C2 RM4 2
32027RM4 C3 C3 C 0 1 N N R 1.816 16.620 13.268 -0.422 1.169 -0.525 C3 RM4 3
32028RM4 C4 C4 C 0 1 N N R 2.641 15.323 13.415 -1.254 0.087 0.170 C4 RM4 4
32029RM4 C5 C5 C 0 1 N N S 4.098 15.622 13.736 -0.747 -1.291 -0.261 C5 RM4 5
32030RM4 C6 C6 C 0 1 N N N 4.806 14.324 14.108 -1.533 -2.378 0.476 C6 RM4 6
32031RM4 O1 O1 O 0 1 N Y N 3.773 18.674 15.662 2.837 -0.674 -0.233 O1 RM4 7
32032RM4 O2 O2 O 0 1 N N N 1.415 17.262 15.682 1.247 1.119 1.224 O2 RM4 8
32033RM4 O3 O3 O 0 1 N N N 0.422 16.328 13.063 -0.840 2.459 -0.073 O3 RM4 9
32034RM4 O4 O4 O 0 1 N N N 2.570 14.500 12.224 -2.627 0.228 -0.200 O4 RM4 10
32035RM4 O5 O5 O 0 1 N N N 4.210 16.509 14.848 0.641 -1.408 0.059 O5 RM4 11
32036RM4 H1 H1 H 0 1 N N N 3.987 18.147 13.679 1.366 -0.559 -1.680 H1 RM4 12
32037RM4 H2 H2 H 0 1 N N N 1.542 18.539 14.150 1.661 1.692 -0.717 H2 RM4 13
32038RM4 H3 H3 H 0 1 N N N 2.183 17.135 12.368 -0.560 1.098 -1.604 H3 RM4 14
32039RM4 H4 H4 H 0 1 N N N 2.197 14.766 14.253 -1.155 0.190 1.251 H4 RM4 15
32040RM4 H5 H5 H 0 1 N N N 4.551 16.088 12.848 -0.884 -1.409 -1.336 H5 RM4 16
32041RM4 H6 H6 H 0 1 N N N 4.977 13.726 13.201 -2.592 -2.288 0.233 H6 RM4 17
32042RM4 H6A H6A H 0 1 N N N 5.772 14.556 14.581 -1.172 -3.359 0.169 H6A RM4 18
32043RM4 H6B H6B H 0 1 N N N 4.181 13.754 14.811 -1.396 -2.260 1.551 H6B RM4 19
32044RM4 HO1 HO1 H 0 1 N Y N 3.823 18.204 16.486 3.170 -1.551 -0.467 HO1 RM4 20
32045RM4 HO2 HO2 H 0 1 N Y N 2.078 17.187 16.358 2.161 0.995 1.513 HO2 RM4 21
32046RM4 HO3 HO3 H 0 1 N Y N -0.016 16.264 13.904 -0.350 3.192 -0.468 HO3 RM4 22
32047RM4 HO4 HO4 H 0 1 N Y N 2.554 15.057 11.454 -3.213 -0.426 0.205 HO4 RM4 23
32048#
32049loop_
32050_chem_comp_bond.comp_id
32051_chem_comp_bond.atom_id_1
32052_chem_comp_bond.atom_id_2
32053_chem_comp_bond.value_order
32054_chem_comp_bond.pdbx_aromatic_flag
32055_chem_comp_bond.pdbx_stereo_config
32056_chem_comp_bond.pdbx_ordinal
32057RM4 C2 C1 SING N N 1
32058RM4 C1 O5 SING N N 2
32059RM4 C1 O1 SING N N 3
32060RM4 C1 H1 SING N N 4
32061RM4 C3 C2 SING N N 5
32062RM4 C2 O2 SING N N 6
32063RM4 C2 H2 SING N N 7
32064RM4 O3 C3 SING N N 8
32065RM4 C3 C4 SING N N 9
32066RM4 C3 H3 SING N N 10
32067RM4 O4 C4 SING N N 11
32068RM4 C4 C5 SING N N 12
32069RM4 C4 H4 SING N N 13
32070RM4 C5 C6 SING N N 14
32071RM4 C5 O5 SING N N 15
32072RM4 C5 H5 SING N N 16
32073RM4 C6 H6 SING N N 17
32074RM4 C6 H6A SING N N 18
32075RM4 C6 H6B SING N N 19
32076RM4 O1 HO1 SING N N 20
32077RM4 O2 HO2 SING N N 21
32078RM4 O3 HO3 SING N N 22
32079RM4 O4 HO4 SING N N 23
32080#
32081loop_
32082_pdbx_chem_comp_descriptor.comp_id
32083_pdbx_chem_comp_descriptor.type
32084_pdbx_chem_comp_descriptor.program
32085_pdbx_chem_comp_descriptor.program_version
32086_pdbx_chem_comp_descriptor.descriptor
32087RM4 SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C"
32088RM4 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O"
32089RM4 SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
32090RM4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O"
32091RM4 SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)O"
32092RM4 InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1"
32093RM4 InChIKey InChI 1.03 SHZGCJCMOBCMKK-YJRYQGEOSA-N
32094#
32095loop_
32096_pdbx_chem_comp_identifier.comp_id
32097_pdbx_chem_comp_identifier.type
32098_pdbx_chem_comp_identifier.program
32099_pdbx_chem_comp_identifier.program_version
32100_pdbx_chem_comp_identifier.identifier
32101RM4 "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-beta-L-mannopyranose
32102RM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol"
32103RM4 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRhapb
32104RM4 "COMMON NAME" GMML 1.0 b-L-rhamnopyranose
32105RM4 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Rhap
32106RM4 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rha
32107#
32108loop_
32109_pdbx_chem_comp_feature.comp_id
32110_pdbx_chem_comp_feature.source
32111_pdbx_chem_comp_feature.type
32112_pdbx_chem_comp_feature.value
32113RM4 PDB "CARBOHYDRATE ISOMER" L
32114RM4 PDB "CARBOHYDRATE RING" pyranose
32115RM4 PDB "CARBOHYDRATE ANOMER" beta
32116#
32117loop_
32118_pdbx_chem_comp_audit.comp_id
32119_pdbx_chem_comp_audit.action_type
32120_pdbx_chem_comp_audit.date
32121_pdbx_chem_comp_audit.processing_site
32122RM4 "Create component" 2008-10-22 RCSB
32123RM4 "Modify descriptor" 2011-06-04 RCSB
32124RM4 "Other modification" 2019-08-12 RCSB
32125RM4 "Other modification" 2019-12-19 RCSB
32126#
32127
32128
32129data_MET_LL
32130#
32131_chem_comp.id MET_LL
32132_chem_comp.name "L-METHIONINE - LINKING EMBEDDED FRAGMENT"
32133_chem_comp.type "L-PEPTIDE LINKING"
32134_chem_comp.pdbx_type ATOMP
32135_chem_comp.formula "C5 H9 N O S"
32136_chem_comp.mon_nstd_parent_comp_id MET
32137_chem_comp.pdbx_synonyms ?
32138_chem_comp.pdbx_formal_charge -2
32139_chem_comp.pdbx_initial_date 2006-12-20
32140_chem_comp.pdbx_modified_date 2008-04-15
32141_chem_comp.pdbx_ambiguous_flag N
32142_chem_comp.pdbx_release_status REL
32143_chem_comp.pdbx_replaced_by ?
32144_chem_comp.pdbx_replaces ?
32145_chem_comp.formula_weight 131.196
32146_chem_comp.one_letter_code M
32147_chem_comp.three_letter_code MET
32148_chem_comp.pdbx_model_coordinates_details ?
32149_chem_comp.pdbx_model_coordinates_missing_flag N
32150_chem_comp.pdbx_ideal_coordinates_details Corina
32151_chem_comp.pdbx_ideal_coordinates_missing_flag N
32152_chem_comp.pdbx_model_coordinates_db_code ?
32153_chem_comp.pdbx_processing_site ?
32154#
32155loop_
32156_chem_comp_atom.comp_id
32157_chem_comp_atom.atom_id
32158_chem_comp_atom.alt_atom_id
32159_chem_comp_atom.type_symbol
32160_chem_comp_atom.charge
32161_chem_comp_atom.pdbx_align
32162_chem_comp_atom.pdbx_aromatic_flag
32163_chem_comp_atom.pdbx_leaving_atom_flag
32164_chem_comp_atom.pdbx_stereo_config
32165_chem_comp_atom.model_Cartn_x
32166_chem_comp_atom.model_Cartn_y
32167_chem_comp_atom.model_Cartn_z
32168_chem_comp_atom.pdbx_model_Cartn_x_ideal
32169_chem_comp_atom.pdbx_model_Cartn_y_ideal
32170_chem_comp_atom.pdbx_model_Cartn_z_ideal
32171_chem_comp_atom.pdbx_ordinal
32172MET_LL N N N -1 1 N N N 16.161 15.756 51.903 1.719 1.466 -0.422 1
32173MET_LL CA CA C 0 1 N N S 15.084 16.739 51.596 1.598 0.182 0.282 2
32174MET_LL C C C -1 1 N N N 13.846 15.930 51.367 2.786 -0.685 -0.045 3
32175MET_LL O O O 0 1 N N N 12.795 16.510 51.424 3.901 -0.308 0.226 4
32176MET_LL CB CB C 0 1 N N N 15.401 17.530 50.317 0.315 -0.524 -0.163 5
32177MET_LL CG CG C 0 1 N N N 16.183 18.846 50.502 -0.898 0.297 0.280 6
32178MET_LL SD SD S 0 1 N N N 17.852 18.653 51.063 -2.419 -0.539 -0.246 7
32179MET_LL CE CE C 0 1 N N N 18.614 17.814 49.556 -3.723 0.567 0.359 8
32180MET_LL H H H 0 1 N N N 16.661 15.536 51.065 1.755 1.329 -1.421 9
32181MET_LL HA HA H 0 1 N N N 14.977 17.462 52.418 1.562 0.359 1.357 10
32182MET_LL HB2 1HB H 0 1 N N N 16.009 16.878 49.672 0.311 -0.621 -1.248 11
32183MET_LL HB3 2HB H 0 1 N N N 14.426 17.820 49.898 0.269 -1.514 0.291 12
32184MET_LL HG2 1HG H 0 1 N N N 16.215 19.355 49.527 -0.894 0.394 1.366 13
32185MET_LL HG3 2HG H 0 1 N N N 15.656 19.413 51.284 -0.852 1.287 -0.173 14
32186MET_LL HE1 1HE H 0 1 N N N 18.762 18.557 48.758 -3.607 1.550 -0.096 15
32187MET_LL HE2 2HE H 0 1 N N N 19.584 17.374 49.832 -4.699 0.157 0.095 16
32188MET_LL HE3 3HE H 0 1 N N N 17.940 17.021 49.198 -3.649 0.657 1.443 17
32189#
32190loop_
32191_chem_comp_bond.comp_id
32192_chem_comp_bond.atom_id_1
32193_chem_comp_bond.atom_id_2
32194_chem_comp_bond.value_order
32195_chem_comp_bond.pdbx_aromatic_flag
32196_chem_comp_bond.pdbx_stereo_config
32197_chem_comp_bond.pdbx_ordinal
32198MET_LL N CA SING N N 1
32199MET_LL N H SING N N 2
32200MET_LL CA C SING N N 3
32201MET_LL CA CB SING N N 4
32202MET_LL CA HA SING N N 5
32203MET_LL C O DOUB N N 6
32204MET_LL CB CG SING N N 7
32205MET_LL CB HB2 SING N N 8
32206MET_LL CB HB3 SING N N 9
32207MET_LL CG SD SING N N 10
32208MET_LL CG HG2 SING N N 11
32209MET_LL CG HG3 SING N N 12
32210MET_LL SD CE SING N N 13
32211MET_LL CE HE1 SING N N 14
32212MET_LL CE HE2 SING N N 15
32213MET_LL CE HE3 SING N N 16
32214#
32215loop_
32216_pdbx_chem_comp_descriptor.comp_id
32217_pdbx_chem_comp_descriptor.type
32218_pdbx_chem_comp_descriptor.program
32219_pdbx_chem_comp_descriptor.program_version
32220_pdbx_chem_comp_descriptor.descriptor
32221MET_LL SMILES ACDLabs 10.04 O=[C-]C([NH-])CCSC
32222MET_LL InChI InChI 1.01 InChI=1/C5H9NOS/c1-8-3-2-5(6)4-7/h5-6H,2-3H2,1H3/q-2/t5-/m0/s1
32223MET_LL SMILES_CANONICAL CACTVS 3.341 CSCC[C@H]([NH-])[C-]=O
32224MET_LL SMILES CACTVS 3.341 CSCC[CH]([NH-])[C-]=O
32225MET_LL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCC[C@@H]([C-]=O)[NH-]
32226MET_LL SMILES "OpenEye OEToolkits" 1.5.0 CSCCC([C-]=O)[NH-]
32227#
32228loop_
32229_pdbx_chem_comp_identifier.comp_id
32230_pdbx_chem_comp_identifier.type
32231_pdbx_chem_comp_identifier.program
32232_pdbx_chem_comp_identifier.program_version
32233_pdbx_chem_comp_identifier.identifier
32234MET_LL "SYSTEMATIC NAME" ACDLabs 10.04 {(1S)-1-[2-(methylsulfanyl)ethyl]-2-oxoethan-2-idyl}azanide
32235MET_LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-4-methylsulfanyl-1-oxo-butan-2-yl]azanide
32236#
32237
32238
32239data_BM7
32240#
32241_chem_comp.id BM7
32242_chem_comp.name "2-(acetylamino)-2-deoxy-beta-D-mannopyranose"
32243_chem_comp.type "D-saccharide, beta linking"
32244_chem_comp.pdbx_type ATOMS
32245_chem_comp.formula "C8 H15 N O6"
32246_chem_comp.mon_nstd_parent_comp_id ?
32247_chem_comp.pdbx_synonyms ?
32248_chem_comp.pdbx_formal_charge 0
32249_chem_comp.pdbx_initial_date 2015-05-13
32250_chem_comp.pdbx_modified_date 2019-12-09
32251_chem_comp.pdbx_ambiguous_flag N
32252_chem_comp.pdbx_release_status REL
32253_chem_comp.pdbx_replaced_by ?
32254_chem_comp.pdbx_replaces ?
32255_chem_comp.formula_weight 221.208
32256_chem_comp.one_letter_code ?
32257_chem_comp.three_letter_code BM7
32258_chem_comp.pdbx_model_coordinates_details ?
32259_chem_comp.pdbx_model_coordinates_missing_flag N
32260_chem_comp.pdbx_ideal_coordinates_details Corina
32261_chem_comp.pdbx_ideal_coordinates_missing_flag N
32262_chem_comp.pdbx_model_coordinates_db_code 4ZHT
32263_chem_comp.pdbx_subcomponent_list ?
32264_chem_comp.pdbx_processing_site PDBJ
32265#
32266loop_
32267_chem_comp_atom.comp_id
32268_chem_comp_atom.atom_id
32269_chem_comp_atom.alt_atom_id
32270_chem_comp_atom.type_symbol
32271_chem_comp_atom.charge
32272_chem_comp_atom.pdbx_align
32273_chem_comp_atom.pdbx_aromatic_flag
32274_chem_comp_atom.pdbx_leaving_atom_flag
32275_chem_comp_atom.pdbx_stereo_config
32276_chem_comp_atom.model_Cartn_x
32277_chem_comp_atom.model_Cartn_y
32278_chem_comp_atom.model_Cartn_z
32279_chem_comp_atom.pdbx_model_Cartn_x_ideal
32280_chem_comp_atom.pdbx_model_Cartn_y_ideal
32281_chem_comp_atom.pdbx_model_Cartn_z_ideal
32282_chem_comp_atom.pdbx_component_atom_id
32283_chem_comp_atom.pdbx_component_comp_id
32284_chem_comp_atom.pdbx_ordinal
32285BM7 C1 C1 C 0 1 N N R 21.134 42.552 4.006 0.203 -0.949 1.143 C1 BM7 1
32286BM7 O1 O1 O 0 1 N Y N 20.945 43.850 3.470 1.198 -1.975 1.112 O1 BM7 2
32287BM7 C2 C2 C 0 1 N N S 22.633 42.116 3.913 0.850 0.400 0.818 C2 BM7 3
32288BM7 N2 N1 N 0 1 N N N 23.778 42.989 4.228 1.500 0.328 -0.493 N2 BM7 4
32289BM7 C7 C3 C 0 1 N N N 24.100 44.103 3.560 2.755 -0.153 -0.598 C7 BM7 5
32290BM7 O7 O2 O 0 1 N N N 23.307 44.778 2.935 3.346 -0.525 0.394 O7 BM7 6
32291BM7 C8 C4 C 0 1 N N N 25.570 44.397 3.461 3.424 -0.227 -1.946 C8 BM7 7
32292BM7 C3 C5 C 0 1 N N R 22.810 40.785 4.663 -0.232 1.484 0.794 C3 BM7 8
32293BM7 O3 O3 O 0 1 N N N 24.198 40.433 4.811 0.352 2.733 0.419 O3 BM7 9
32294BM7 C4 C6 C 0 1 N N S 22.014 40.683 5.983 -1.307 1.094 -0.226 C4 BM7 10
32295BM7 O4 O4 O 0 1 N N N 22.155 39.362 6.517 -2.358 2.062 -0.205 O4 BM7 11
32296BM7 C5 C7 C 0 1 N N R 20.520 41.103 5.794 -1.871 -0.282 0.140 C5 BM7 12
32297BM7 C6 C8 C 0 1 N N N 19.735 40.859 7.088 -2.902 -0.705 -0.908 C6 BM7 13
32298BM7 O6 O5 O 0 1 N N N 18.514 41.594 7.243 -3.513 -1.933 -0.507 O6 BM7 14
32299BM7 O5 O6 O 0 1 N N N 20.435 42.444 5.272 -0.808 -1.237 0.174 O5 BM7 15
32300BM7 H1 H1 H 0 1 N N N 20.610 41.867 3.323 -0.245 -0.908 2.135 H1 BM7 16
32301BM7 H2 H2 H 0 1 N Y N 21.789 44.231 3.258 0.858 -2.859 1.308 H2 BM7 17
32302BM7 H3 H3 H 0 1 N N N 22.766 41.849 2.854 1.592 0.641 1.579 H3 BM7 18
32303BM7 H4 H4 H 0 1 N N N 24.358 42.729 5.000 1.028 0.626 -1.286 H4 BM7 19
32304BM7 H5 H5 H 0 1 N N N 25.729 45.249 2.783 2.743 0.149 -2.710 H5 BM7 20
32305BM7 H6 H6 H 0 1 N N N 25.962 44.644 4.458 4.330 0.379 -1.936 H6 BM7 21
32306BM7 H7 H7 H 0 1 N N N 26.095 43.513 3.069 3.682 -1.262 -2.167 H7 BM7 22
32307BM7 H8 H8 H 0 1 N N N 22.369 40.023 4.004 -0.681 1.572 1.783 H8 BM7 23
32308BM7 H9 H9 H 0 1 N Y N 24.268 39.608 5.277 -0.278 3.466 0.384 H9 BM7 24
32309BM7 H10 H10 H 0 1 N N N 22.462 41.397 6.689 -0.867 1.055 -1.222 H10 BM7 25
32310BM7 H11 H11 H 0 1 N Y N 21.667 39.295 7.329 -3.075 1.877 -0.827 H11 BM7 26
32311BM7 H12 H12 H 0 1 N N N 20.101 40.422 5.038 -2.346 -0.231 1.119 H12 BM7 27
32312BM7 H13 H13 H 0 1 N N N 19.488 39.788 7.133 -3.666 0.068 -0.998 H13 BM7 28
32313BM7 H14 H14 H 0 1 N N N 20.391 41.119 7.931 -2.409 -0.842 -1.870 H14 BM7 29
32314BM7 H15 H15 H 0 1 N Y N 18.111 41.369 8.073 -4.179 -2.262 -1.125 H15 BM7 30
32315#
32316loop_
32317_chem_comp_bond.comp_id
32318_chem_comp_bond.atom_id_1
32319_chem_comp_bond.atom_id_2
32320_chem_comp_bond.value_order
32321_chem_comp_bond.pdbx_aromatic_flag
32322_chem_comp_bond.pdbx_stereo_config
32323_chem_comp_bond.pdbx_ordinal
32324BM7 O7 C7 DOUB N N 1
32325BM7 C8 C7 SING N N 2
32326BM7 O1 C1 SING N N 3
32327BM7 C7 N2 SING N N 4
32328BM7 C2 C1 SING N N 5
32329BM7 C2 N2 SING N N 6
32330BM7 C2 C3 SING N N 7
32331BM7 C1 O5 SING N N 8
32332BM7 C3 O3 SING N N 9
32333BM7 C3 C4 SING N N 10
32334BM7 O5 C5 SING N N 11
32335BM7 C5 C4 SING N N 12
32336BM7 C5 C6 SING N N 13
32337BM7 C4 O4 SING N N 14
32338BM7 C6 O6 SING N N 15
32339BM7 C1 H1 SING N N 16
32340BM7 O1 H2 SING N N 17
32341BM7 C2 H3 SING N N 18
32342BM7 N2 H4 SING N N 19
32343BM7 C8 H5 SING N N 20
32344BM7 C8 H6 SING N N 21
32345BM7 C8 H7 SING N N 22
32346BM7 C3 H8 SING N N 23
32347BM7 O3 H9 SING N N 24
32348BM7 C4 H10 SING N N 25
32349BM7 O4 H11 SING N N 26
32350BM7 C5 H12 SING N N 27
32351BM7 C6 H13 SING N N 28
32352BM7 C6 H14 SING N N 29
32353BM7 O6 H15 SING N N 30
32354#
32355loop_
32356_pdbx_chem_comp_descriptor.comp_id
32357_pdbx_chem_comp_descriptor.type
32358_pdbx_chem_comp_descriptor.program
32359_pdbx_chem_comp_descriptor.program_version
32360_pdbx_chem_comp_descriptor.descriptor
32361BM7 SMILES ACDLabs 12.01 "C1(OC(C(C(C1NC(=O)C)O)O)CO)O"
32362BM7 InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1"
32363BM7 InChIKey InChI 1.03 OVRNDRQMDRJTHS-OZRXBMAMSA-N
32364BM7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O"
32365BM7 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
32366BM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O"
32367BM7 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
32368#
32369loop_
32370_pdbx_chem_comp_identifier.comp_id
32371_pdbx_chem_comp_identifier.type
32372_pdbx_chem_comp_identifier.program
32373_pdbx_chem_comp_identifier.program_version
32374_pdbx_chem_comp_identifier.identifier
32375BM7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-beta-D-mannopyranose"
32376BM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
32377BM7 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpNAcb
32378BM7 "COMMON NAME" GMML 1.0 N-acetyl-b-D-mannopyranosamine
32379BM7 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-ManpNAc
32380BM7 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 ManNAc
32381#
32382loop_
32383_pdbx_chem_comp_feature.comp_id
32384_pdbx_chem_comp_feature.source
32385_pdbx_chem_comp_feature.type
32386_pdbx_chem_comp_feature.value
32387BM7 PDB "CARBOHYDRATE ISOMER" D
32388BM7 PDB "CARBOHYDRATE RING" pyranose
32389BM7 PDB "CARBOHYDRATE ANOMER" beta
32390#
32391loop_
32392_pdbx_chem_comp_audit.comp_id
32393_pdbx_chem_comp_audit.action_type
32394_pdbx_chem_comp_audit.date
32395_pdbx_chem_comp_audit.processing_site
32396BM7 "Create component" 2015-05-13 PDBJ
32397BM7 "Initial release" 2016-06-01 RCSB
32398BM7 "Other modification" 2019-08-12 RCSB
32399BM7 "Other modification" 2019-12-19 RCSB
32400#
32401
32402
32403data_AME
32404#
32405_chem_comp.id AME
32406_chem_comp.name N-ACETYLMETHIONINE
32407_chem_comp.type NON-POLYMER
32408_chem_comp.pdbx_type HETAIN
32409_chem_comp.formula "C7 H13 N O3 S"
32410_chem_comp.mon_nstd_parent_comp_id ?
32411_chem_comp.pdbx_synonyms ?
32412_chem_comp.pdbx_formal_charge 0
32413_chem_comp.pdbx_initial_date 2000-05-11
32414_chem_comp.pdbx_modified_date 2011-06-04
32415_chem_comp.pdbx_ambiguous_flag N
32416_chem_comp.pdbx_release_status REL
32417_chem_comp.pdbx_replaced_by ?
32418_chem_comp.pdbx_replaces ?
32419_chem_comp.formula_weight 191.248
32420_chem_comp.one_letter_code ?
32421_chem_comp.three_letter_code AME
32422_chem_comp.pdbx_model_coordinates_details ?
32423_chem_comp.pdbx_model_coordinates_missing_flag N
32424_chem_comp.pdbx_ideal_coordinates_details ?
32425_chem_comp.pdbx_ideal_coordinates_missing_flag N
32426_chem_comp.pdbx_model_coordinates_db_code 1SJA
32427_chem_comp.pdbx_subcomponent_list ?
32428_chem_comp.pdbx_processing_site EBI
32429#
32430loop_
32431_chem_comp_atom.comp_id
32432_chem_comp_atom.atom_id
32433_chem_comp_atom.alt_atom_id
32434_chem_comp_atom.type_symbol
32435_chem_comp_atom.charge
32436_chem_comp_atom.pdbx_align
32437_chem_comp_atom.pdbx_aromatic_flag
32438_chem_comp_atom.pdbx_leaving_atom_flag
32439_chem_comp_atom.pdbx_stereo_config
32440_chem_comp_atom.model_Cartn_x
32441_chem_comp_atom.model_Cartn_y
32442_chem_comp_atom.model_Cartn_z
32443_chem_comp_atom.pdbx_model_Cartn_x_ideal
32444_chem_comp_atom.pdbx_model_Cartn_y_ideal
32445_chem_comp_atom.pdbx_model_Cartn_z_ideal
32446_chem_comp_atom.pdbx_component_atom_id
32447_chem_comp_atom.pdbx_component_comp_id
32448_chem_comp_atom.pdbx_ordinal
32449AME CT2 CT2 C 0 1 N N N 27.076 46.120 57.048 -2.402 2.835 0.611 CT2 AME 1
32450AME CT1 CT1 C 0 1 N N N 25.688 45.572 57.270 -1.987 1.579 -0.111 CT1 AME 2
32451AME OT OT O 0 1 N N N 24.978 45.268 56.223 -2.480 1.306 -1.185 OT AME 3
32452AME CB CB C 0 1 N N N 23.260 43.949 59.549 0.741 -0.867 0.184 CB AME 4
32453AME CG CG C 0 1 N N N 23.043 42.994 58.383 1.744 0.202 -0.254 CG AME 5
32454AME SD SD S 0 1 N N N 23.323 41.240 58.772 3.411 -0.279 0.278 SD AME 6
32455AME CE CE C 0 1 N N N 23.317 40.535 57.114 4.362 1.129 -0.358 CE AME 7
32456AME C C C 0 1 N N N 23.545 46.185 60.212 -1.633 -1.570 0.057 C AME 8
32457AME O O O 0 1 N N N 22.617 45.822 61.055 -2.566 -1.361 0.797 O AME 9
32458AME OXT OXT O 0 1 N Y N 24.219 47.282 60.432 -1.461 -2.789 -0.478 OXT AME 10
32459AME N N N 0 1 N N N 25.189 45.384 58.629 -1.068 0.759 0.437 N AME 11
32460AME CA CA C 0 1 N N S 23.803 45.300 59.052 -0.664 -0.462 -0.265 CA AME 12
32461AME HT23 3HT2 H 0 0 N N N 27.250 46.253 55.970 -2.316 2.681 1.687 HT23 AME 13
32462AME HT22 2HT2 H 0 0 N N N 27.173 47.090 57.558 -3.435 3.074 0.359 HT22 AME 14
32463AME HT21 1HT2 H 0 0 N N N 27.817 45.416 57.454 -1.754 3.658 0.310 HT21 AME 15
32464AME HB2 2HB H 0 1 N N N 22.301 44.114 60.061 0.763 -0.962 1.269 HB2 AME 16
32465AME HB1 1HB H 0 1 N N N 23.993 43.505 60.239 1.006 -1.822 -0.270 HB1 AME 17
32466AME HG2 2HG H 0 1 N N N 22.000 43.101 58.052 1.723 0.297 -1.340 HG2 AME 18
32467AME HG1 1HG H 0 1 N N N 23.782 43.266 57.614 1.479 1.157 0.200 HG1 AME 19
32468AME HE3 3HE H 0 1 N N N 23.316 41.346 56.370 4.000 2.049 0.100 HE3 AME 20
32469AME HE2 2HE H 0 1 N N N 24.214 39.913 56.977 4.243 1.190 -1.439 HE2 AME 21
32470AME HE1 1HE H 0 1 N N N 22.417 39.916 56.982 5.417 0.994 -0.115 HE1 AME 22
32471AME HO HO H 0 1 N N N 23.912 47.687 61.235 -2.083 -3.500 -0.271 HO AME 23
32472AME HN1 1HN H 0 1 N N N 25.879 45.304 59.349 -0.673 0.978 1.296 HN1 AME 24
32473AME HA HA H 0 1 N N N 23.306 45.559 58.106 -0.664 -0.280 -1.340 HA AME 25
32474#
32475loop_
32476_chem_comp_bond.comp_id
32477_chem_comp_bond.atom_id_1
32478_chem_comp_bond.atom_id_2
32479_chem_comp_bond.value_order
32480_chem_comp_bond.pdbx_aromatic_flag
32481_chem_comp_bond.pdbx_stereo_config
32482_chem_comp_bond.pdbx_ordinal
32483AME CT2 CT1 SING N N 1
32484AME CT2 HT23 SING N N 2
32485AME CT2 HT22 SING N N 3
32486AME CT2 HT21 SING N N 4
32487AME CT1 OT DOUB N N 5
32488AME CT1 N SING N N 6
32489AME CB CG SING N N 7
32490AME CB CA SING N N 8
32491AME CB HB2 SING N N 9
32492AME CB HB1 SING N N 10
32493AME CG SD SING N N 11
32494AME CG HG2 SING N N 12
32495AME CG HG1 SING N N 13
32496AME SD CE SING N N 14
32497AME CE HE3 SING N N 15
32498AME CE HE2 SING N N 16
32499AME CE HE1 SING N N 17
32500AME C O DOUB N N 18
32501AME C OXT SING N N 19
32502AME C CA SING N N 20
32503AME OXT HO SING N N 21
32504AME N CA SING N N 22
32505AME N HN1 SING N N 23
32506AME CA HA SING N N 24
32507#
32508loop_
32509_pdbx_chem_comp_descriptor.comp_id
32510_pdbx_chem_comp_descriptor.type
32511_pdbx_chem_comp_descriptor.program
32512_pdbx_chem_comp_descriptor.program_version
32513_pdbx_chem_comp_descriptor.descriptor
32514AME SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCSC)C"
32515AME SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](NC(C)=O)C(O)=O"
32516AME SMILES CACTVS 3.341 "CSCC[CH](NC(C)=O)C(O)=O"
32517AME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCSC)C(=O)O"
32518AME SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCSC)C(=O)O"
32519AME InChI InChI 1.03 "InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1"
32520AME InChIKey InChI 1.03 XUYPXLNMDZIRQH-LURJTMIESA-N
32521#
32522loop_
32523_pdbx_chem_comp_identifier.comp_id
32524_pdbx_chem_comp_identifier.type
32525_pdbx_chem_comp_identifier.program
32526_pdbx_chem_comp_identifier.program_version
32527_pdbx_chem_comp_identifier.identifier
32528AME "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-L-methionine
32529AME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-4-methylsulfanyl-butanoic acid"
32530#
32531loop_
32532_pdbx_chem_comp_audit.comp_id
32533_pdbx_chem_comp_audit.action_type
32534_pdbx_chem_comp_audit.date
32535_pdbx_chem_comp_audit.processing_site
32536AME "Create component" 2000-05-11 EBI
32537AME "Modify descriptor" 2011-06-04 RCSB
32538#
32539
32540
32541data_GL0
32542#
32543_chem_comp.id GL0
32544_chem_comp.name beta-D-gulopyranose
32545_chem_comp.type "D-saccharide, beta linking"
32546_chem_comp.pdbx_type ATOMS
32547_chem_comp.formula "C6 H12 O6"
32548_chem_comp.mon_nstd_parent_comp_id ?
32549_chem_comp.pdbx_synonyms ?
32550_chem_comp.pdbx_formal_charge 0
32551_chem_comp.pdbx_initial_date 2008-03-25
32552_chem_comp.pdbx_modified_date 2019-12-09
32553_chem_comp.pdbx_ambiguous_flag N
32554_chem_comp.pdbx_release_status REL
32555_chem_comp.pdbx_replaced_by ?
32556_chem_comp.pdbx_replaces ?
32557_chem_comp.formula_weight 180.156
32558_chem_comp.one_letter_code ?
32559_chem_comp.three_letter_code GL0
32560_chem_comp.pdbx_model_coordinates_details ?
32561_chem_comp.pdbx_model_coordinates_missing_flag N
32562_chem_comp.pdbx_ideal_coordinates_details Corina
32563_chem_comp.pdbx_ideal_coordinates_missing_flag N
32564_chem_comp.pdbx_model_coordinates_db_code 2OBS
32565_chem_comp.pdbx_subcomponent_list ?
32566_chem_comp.pdbx_processing_site RCSB
32567#
32568loop_
32569_chem_comp_atom.comp_id
32570_chem_comp_atom.atom_id
32571_chem_comp_atom.alt_atom_id
32572_chem_comp_atom.type_symbol
32573_chem_comp_atom.charge
32574_chem_comp_atom.pdbx_align
32575_chem_comp_atom.pdbx_aromatic_flag
32576_chem_comp_atom.pdbx_leaving_atom_flag
32577_chem_comp_atom.pdbx_stereo_config
32578_chem_comp_atom.model_Cartn_x
32579_chem_comp_atom.model_Cartn_y
32580_chem_comp_atom.model_Cartn_z
32581_chem_comp_atom.pdbx_model_Cartn_x_ideal
32582_chem_comp_atom.pdbx_model_Cartn_y_ideal
32583_chem_comp_atom.pdbx_model_Cartn_z_ideal
32584_chem_comp_atom.pdbx_component_atom_id
32585_chem_comp_atom.pdbx_component_comp_id
32586_chem_comp_atom.pdbx_ordinal
32587GL0 O2 O1 O 0 1 N N N 18.293 10.173 -8.848 2.960 0.093 0.020 O1 GL0 1
32588GL0 C1 C1 C 0 1 N N R 18.717 9.760 -11.037 0.801 1.166 -0.169 C1 GL0 2
32589GL0 C2 C2 C 0 1 N N R 18.373 9.162 -9.615 1.587 -0.016 0.403 C2 GL0 3
32590GL0 C3 C3 C 0 1 N N R 19.592 8.289 -9.187 1.004 -1.322 -0.148 C3 GL0 4
32591GL0 C4 C4 C 0 1 N N R 19.814 7.192 -10.269 -0.485 -1.391 0.202 C4 GL0 5
32592GL0 C5 C5 C 0 1 N N R 20.123 7.872 -11.635 -1.192 -0.155 -0.362 C5 GL0 6
32593GL0 C6 C6 C 0 1 N N N 20.336 6.876 -12.795 -2.669 -0.186 0.034 C6 GL0 7
32594GL0 O1 O2 O 0 1 N Y N 17.629 10.430 -11.635 1.303 2.384 0.384 O2 GL0 8
32595GL0 O4 O3 O 0 1 N N N 18.638 6.383 -10.380 -0.641 -1.423 1.622 O3 GL0 9
32596GL0 O5 O4 O 0 1 N N N 19.031 8.744 -12.000 -0.581 1.024 0.166 O4 GL0 10
32597GL0 O6 O5 O 0 1 N N N 20.641 7.401 -14.059 -3.353 0.903 -0.588 O5 GL0 11
32598GL0 HO2 HXT H 0 1 N Y N 18.086 9.886 -7.966 3.392 0.900 0.332 HXT GL0 12
32599GL0 H1 H1 H 0 1 N N N 19.562 10.431 -10.823 0.912 1.186 -1.253 H1 GL0 13
32600GL0 H2 H2 H 0 1 N N N 17.453 8.559 -9.593 1.511 -0.013 1.490 H2 GL0 14
32601GL0 H4 H4 H 0 1 N N N 20.662 6.553 -9.981 -0.921 -2.290 -0.234 H4 GL0 15
32602GL0 H5 H5 H 0 1 N N N 21.064 8.423 -11.489 -1.107 -0.153 -1.449 H5 GL0 16
32603GL0 H61 H6 H 0 1 N N N 21.178 6.229 -12.508 -3.113 -1.127 -0.291 H6 GL0 17
32604GL0 H62 H6A H 0 1 N N N 19.399 6.310 -12.904 -2.756 -0.099 1.117 H6A GL0 18
32605GL0 HO4 HO4 H 0 1 N Y N 18.775 5.714 -11.040 -0.213 -2.179 2.047 HO4 GL0 19
32606GL0 HO6 HO6 H 0 1 N Y N 20.747 6.690 -14.680 -4.296 0.946 -0.380 HO6 GL0 20
32607GL0 H3 H10 H 0 1 N N N 19.437 7.953 -8.151 1.523 -2.170 0.299 H10 GL0 21
32608GL0 O3 O6 O 0 1 N N N 20.761 9.049 -9.504 1.164 -1.355 -1.568 O6 GL0 22
32609GL0 HO3 H11 H 0 1 N Y N 21.536 8.556 -9.260 2.084 -1.308 -1.861 H11 GL0 23
32610GL0 HO1 H12 H 0 1 N Y N 17.892 10.767 -12.483 0.850 3.177 0.065 H12 GL0 24
32611#
32612loop_
32613_chem_comp_bond.comp_id
32614_chem_comp_bond.atom_id_1
32615_chem_comp_bond.atom_id_2
32616_chem_comp_bond.value_order
32617_chem_comp_bond.pdbx_aromatic_flag
32618_chem_comp_bond.pdbx_stereo_config
32619_chem_comp_bond.pdbx_ordinal
32620GL0 O2 C2 SING N N 1
32621GL0 O2 HO2 SING N N 2
32622GL0 C1 C2 SING N N 3
32623GL0 C1 O1 SING N N 4
32624GL0 C1 O5 SING N N 5
32625GL0 C1 H1 SING N N 6
32626GL0 C2 C3 SING N N 7
32627GL0 C2 H2 SING N N 8
32628GL0 C3 C4 SING N N 9
32629GL0 C3 H3 SING N N 10
32630GL0 C3 O3 SING N N 11
32631GL0 C4 C5 SING N N 12
32632GL0 C4 O4 SING N N 13
32633GL0 C4 H4 SING N N 14
32634GL0 C5 C6 SING N N 15
32635GL0 C5 O5 SING N N 16
32636GL0 C5 H5 SING N N 17
32637GL0 C6 O6 SING N N 18
32638GL0 C6 H61 SING N N 19
32639GL0 C6 H62 SING N N 20
32640GL0 O4 HO4 SING N N 21
32641GL0 O6 HO6 SING N N 22
32642GL0 O3 HO3 SING N N 23
32643GL0 O1 HO1 SING N N 24
32644#
32645loop_
32646_pdbx_chem_comp_descriptor.comp_id
32647_pdbx_chem_comp_descriptor.type
32648_pdbx_chem_comp_descriptor.program
32649_pdbx_chem_comp_descriptor.program_version
32650_pdbx_chem_comp_descriptor.descriptor
32651GL0 SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO"
32652GL0 InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1"
32653GL0 InChIKey InChI 1.03 WQZGKKKJIJFFOK-AIECOIEWSA-N
32654GL0 SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O"
32655GL0 SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
32656GL0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O"
32657GL0 SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(O1)O)O)O)O)O"
32658#
32659loop_
32660_pdbx_chem_comp_identifier.comp_id
32661_pdbx_chem_comp_identifier.type
32662_pdbx_chem_comp_identifier.program
32663_pdbx_chem_comp_identifier.program_version
32664_pdbx_chem_comp_identifier.identifier
32665GL0 "SYSTEMATIC NAME" ACDLabs 12.01 beta-D-gulopyranose
32666GL0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
32667GL0 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGulpb
32668GL0 "COMMON NAME" GMML 1.0 b-D-gulopyranose
32669GL0 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Gulp
32670GL0 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gul
32671#
32672loop_
32673_pdbx_chem_comp_feature.comp_id
32674_pdbx_chem_comp_feature.source
32675_pdbx_chem_comp_feature.type
32676_pdbx_chem_comp_feature.value
32677GL0 PDB "CARBOHYDRATE ISOMER" D
32678GL0 PDB "CARBOHYDRATE RING" pyranose
32679GL0 PDB "CARBOHYDRATE ANOMER" beta
32680#
32681loop_
32682_pdbx_chem_comp_audit.comp_id
32683_pdbx_chem_comp_audit.action_type
32684_pdbx_chem_comp_audit.date
32685_pdbx_chem_comp_audit.processing_site
32686GL0 "Create component" 2008-03-25 RCSB
32687GL0 "Modify descriptor" 2011-06-04 RCSB
32688GL0 "Other modification" 2011-08-02 RCSB
32689GL0 "Other modification" 2019-08-12 RCSB
32690GL0 "Modify leaving atom flag" 2019-09-17 RCSB
32691GL0 "Other modification" 2019-12-19 RCSB
32692#
32693
32694
32695data_3NF
32696#
32697_chem_comp.id 3NF
32698_chem_comp.name N-acetyl-L-tyrosine
32699_chem_comp.type "L-PEPTIDE LINKING"
32700_chem_comp.pdbx_type ATOMP
32701_chem_comp.formula "C11 H13 N O4"
32702_chem_comp.mon_nstd_parent_comp_id TYR
32703_chem_comp.pdbx_synonyms ?
32704_chem_comp.pdbx_formal_charge 0
32705_chem_comp.pdbx_initial_date 2010-06-11
32706_chem_comp.pdbx_modified_date 2011-06-04
32707_chem_comp.pdbx_ambiguous_flag N
32708_chem_comp.pdbx_release_status REL
32709_chem_comp.pdbx_replaced_by ?
32710_chem_comp.pdbx_replaces ?
32711_chem_comp.formula_weight 223.225
32712_chem_comp.one_letter_code Y
32713_chem_comp.three_letter_code 3NF
32714_chem_comp.pdbx_model_coordinates_details ?
32715_chem_comp.pdbx_model_coordinates_missing_flag N
32716_chem_comp.pdbx_ideal_coordinates_details Corina
32717_chem_comp.pdbx_ideal_coordinates_missing_flag N
32718_chem_comp.pdbx_model_coordinates_db_code ?
32719_chem_comp.pdbx_subcomponent_list ?
32720_chem_comp.pdbx_processing_site RCSB
32721#
32722loop_
32723_chem_comp_atom.comp_id
32724_chem_comp_atom.atom_id
32725_chem_comp_atom.alt_atom_id
32726_chem_comp_atom.type_symbol
32727_chem_comp_atom.charge
32728_chem_comp_atom.pdbx_align
32729_chem_comp_atom.pdbx_aromatic_flag
32730_chem_comp_atom.pdbx_leaving_atom_flag
32731_chem_comp_atom.pdbx_stereo_config
32732_chem_comp_atom.model_Cartn_x
32733_chem_comp_atom.model_Cartn_y
32734_chem_comp_atom.model_Cartn_z
32735_chem_comp_atom.pdbx_model_Cartn_x_ideal
32736_chem_comp_atom.pdbx_model_Cartn_y_ideal
32737_chem_comp_atom.pdbx_model_Cartn_z_ideal
32738_chem_comp_atom.pdbx_component_atom_id
32739_chem_comp_atom.pdbx_component_comp_id
32740_chem_comp_atom.pdbx_ordinal
327413NF O1 O1 O 0 1 N N N 12.832 -34.568 10.065 -2.071 1.676 -1.458 O1 3NF 1
327423NF C2 C2 C 0 1 N N N 12.467 -34.943 8.960 -1.702 1.863 -0.317 C2 3NF 2
327433NF C3 C3 C 0 1 N N N 13.270 -35.881 8.105 -1.686 3.259 0.250 C3 3NF 3
327443NF N4 N4 N 0 1 N N N 11.314 -34.536 8.446 -1.313 0.822 0.444 N4 3NF 4
327453NF C5 C5 C 0 1 N N S 10.511 -33.553 9.146 -1.334 -0.536 -0.106 C5 3NF 5
327463NF C6 C6 C 0 1 N N N 9.912 -34.135 10.408 -2.714 -1.121 0.054 C6 3NF 6
327473NF O7 O7 O 0 1 N N N 9.506 -35.320 10.391 -3.589 -0.471 0.575 O7 3NF 7
327483NF OXT O8 O 0 1 N Y N 9.843 -33.431 11.445 -2.970 -2.365 -0.381 OXT 3NF 8
327493NF C9 C9 C 0 1 N N N 9.493 -33.015 8.135 -0.322 -1.406 0.642 C9 3NF 9
327503NF C10 C10 C 0 1 Y N N 8.323 -32.282 8.743 1.071 -0.892 0.382 C10 3NF 10
327513NF C11 C11 C 0 1 Y N N 7.267 -33.025 9.240 1.793 -1.372 -0.695 C11 3NF 11
327523NF C12 C12 C 0 1 Y N N 6.172 -32.382 9.794 3.070 -0.903 -0.936 C12 3NF 12
327533NF C13 C13 C 0 1 Y N N 6.130 -30.998 9.837 3.627 0.051 -0.097 C13 3NF 13
327543NF C14 C14 C 0 1 Y N N 7.178 -30.238 9.332 2.900 0.531 0.983 C14 3NF 14
327553NF C15 C15 C 0 1 Y N N 8.283 -30.888 8.781 1.622 0.063 1.216 C15 3NF 15
327563NF O16 O16 O 0 1 N N N 5.040 -30.406 10.383 4.884 0.513 -0.331 O16 3NF 16
327573NF H3 H3 H 0 1 N N N 14.198 -36.153 8.630 -2.647 3.472 0.719 H3 3NF 17
327583NF H3A H3A H 0 1 N N N 12.682 -36.789 7.905 -0.893 3.340 0.994 H3A 3NF 18
327593NF H3B H3B H 0 1 N N N 13.518 -35.388 7.154 -1.506 3.975 -0.552 H3B 3NF 19
327603NF H2 HN4 H 0 1 N Y N 10.998 -34.908 7.573 -1.018 0.971 1.356 H2 3NF 20
327613NF H5 H5 H 0 1 N N N 11.112 -32.708 9.513 -1.074 -0.504 -1.164 H5 3NF 21
327623NF HXT HO8 H 0 1 N Y N 9.455 -33.939 12.148 -3.870 -2.697 -0.256 HXT 3NF 22
327633NF H9 H9 H 0 1 N N N 10.019 -32.313 7.471 -0.529 -1.366 1.712 H9 3NF 23
327643NF H9A H9A H 0 1 N N N 9.095 -33.872 7.572 -0.400 -2.436 0.294 H9A 3NF 24
327653NF H11 H11 H 0 1 N N N 7.296 -34.104 9.196 1.359 -2.115 -1.348 H11 3NF 25
327663NF H12 H12 H 0 1 N N N 5.351 -32.960 10.192 3.634 -1.279 -1.777 H12 3NF 26
327673NF H14 H14 H 0 1 N N N 7.138 -29.159 9.365 3.332 1.274 1.637 H14 3NF 27
327683NF H15 H15 H 0 1 N N N 9.106 -30.313 8.384 1.054 0.440 2.053 H15 3NF 28
327693NF HO16 HO16 H 0 0 N N N 5.141 -29.462 10.348 4.916 1.288 -0.909 HO16 3NF 29
32770#
32771loop_
32772_chem_comp_bond.comp_id
32773_chem_comp_bond.atom_id_1
32774_chem_comp_bond.atom_id_2
32775_chem_comp_bond.value_order
32776_chem_comp_bond.pdbx_aromatic_flag
32777_chem_comp_bond.pdbx_stereo_config
32778_chem_comp_bond.pdbx_ordinal
327793NF C2 O1 DOUB N N 1
327803NF C3 C2 SING N N 2
327813NF N4 C2 SING N N 3
327823NF C3 H3 SING N N 4
327833NF C3 H3A SING N N 5
327843NF C3 H3B SING N N 6
327853NF N4 C5 SING N N 7
327863NF N4 H2 SING N N 8
327873NF C9 C5 SING N N 9
327883NF C5 C6 SING N N 10
327893NF C5 H5 SING N N 11
327903NF O7 C6 DOUB N N 12
327913NF C6 OXT SING N N 13
327923NF OXT HXT SING N N 14
327933NF C9 C10 SING N N 15
327943NF C9 H9 SING N N 16
327953NF C9 H9A SING N N 17
327963NF C10 C15 DOUB Y N 18
327973NF C10 C11 SING Y N 19
327983NF C11 C12 DOUB Y N 20
327993NF C11 H11 SING N N 21
328003NF C12 C13 SING Y N 22
328013NF C12 H12 SING N N 23
328023NF C14 C13 DOUB Y N 24
328033NF C13 O16 SING N N 25
328043NF C15 C14 SING Y N 26
328053NF C14 H14 SING N N 27
328063NF C15 H15 SING N N 28
328073NF O16 HO16 SING N N 29
32808#
32809loop_
32810_pdbx_chem_comp_descriptor.comp_id
32811_pdbx_chem_comp_descriptor.type
32812_pdbx_chem_comp_descriptor.program
32813_pdbx_chem_comp_descriptor.program_version
32814_pdbx_chem_comp_descriptor.descriptor
328153NF SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)C)Cc1ccc(O)cc1"
328163NF SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O"
328173NF SMILES CACTVS 3.370 "CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O"
328183NF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O"
328193NF SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(Cc1ccc(cc1)O)C(=O)O"
328203NF InChI InChI 1.03 "InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1"
328213NF InChIKey InChI 1.03 CAHKINHBCWCHCF-JTQLQIEISA-N
32822#
32823loop_
32824_pdbx_chem_comp_identifier.comp_id
32825_pdbx_chem_comp_identifier.type
32826_pdbx_chem_comp_identifier.program
32827_pdbx_chem_comp_identifier.program_version
32828_pdbx_chem_comp_identifier.identifier
328293NF "SYSTEMATIC NAME" ACDLabs 12.01 N-acetyl-L-tyrosine
328303NF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid"
32831#
32832loop_
32833_pdbx_chem_comp_audit.comp_id
32834_pdbx_chem_comp_audit.action_type
32835_pdbx_chem_comp_audit.date
32836_pdbx_chem_comp_audit.processing_site
328373NF "Create component" 2010-06-11 RCSB
328383NF "Modify aromatic_flag" 2011-06-04 RCSB
328393NF "Modify descriptor" 2011-06-04 RCSB
32840#
32841
32842
32843data_HIS_LEO2_DHE2
32844#
32845_chem_comp.id HIS_LEO2_DHE2
32846_chem_comp.name "L-HISTIDINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2"
32847_chem_comp.type "L-PEPTIDE LINKING"
32848_chem_comp.pdbx_type ATOMP
32849_chem_comp.formula "C6 H7 N3 O2"
32850_chem_comp.mon_nstd_parent_comp_id HIS
32851_chem_comp.pdbx_synonyms ?
32852_chem_comp.pdbx_formal_charge -2
32853_chem_comp.pdbx_initial_date 2006-12-22
32854_chem_comp.pdbx_modified_date 2008-04-15
32855_chem_comp.pdbx_ambiguous_flag N
32856_chem_comp.pdbx_release_status REL
32857_chem_comp.pdbx_replaced_by ?
32858_chem_comp.pdbx_replaces ?
32859_chem_comp.formula_weight 153.139
32860_chem_comp.one_letter_code H
32861_chem_comp.three_letter_code HIS
32862_chem_comp.pdbx_model_coordinates_details ?
32863_chem_comp.pdbx_model_coordinates_missing_flag N
32864_chem_comp.pdbx_ideal_coordinates_details Corina
32865_chem_comp.pdbx_ideal_coordinates_missing_flag N
32866_chem_comp.pdbx_model_coordinates_db_code ?
32867_chem_comp.pdbx_processing_site ?
32868#
32869loop_
32870_chem_comp_atom.comp_id
32871_chem_comp_atom.atom_id
32872_chem_comp_atom.alt_atom_id
32873_chem_comp_atom.type_symbol
32874_chem_comp_atom.charge
32875_chem_comp_atom.pdbx_align
32876_chem_comp_atom.pdbx_aromatic_flag
32877_chem_comp_atom.pdbx_leaving_atom_flag
32878_chem_comp_atom.pdbx_stereo_config
32879_chem_comp_atom.model_Cartn_x
32880_chem_comp_atom.model_Cartn_y
32881_chem_comp_atom.model_Cartn_z
32882_chem_comp_atom.pdbx_model_Cartn_x_ideal
32883_chem_comp_atom.pdbx_model_Cartn_y_ideal
32884_chem_comp_atom.pdbx_model_Cartn_z_ideal
32885_chem_comp_atom.pdbx_ordinal
32886HIS_LEO2_DHE2 N N N -1 1 N N N 33.472 42.685 -4.610 0.894 1.524 0.614 1
32887HIS_LEO2_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 1.087 0.082 0.415 2
32888HIS_LEO2_DHE2 C C C 0 1 N N N 33.773 42.279 -7.040 2.527 -0.189 0.066 3
32889HIS_LEO2_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 3.320 0.734 -0.011 4
32890HIS_LEO2_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 0.186 -0.400 -0.724 5
32891HIS_LEO2_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 -1.258 -0.243 -0.324 6
32892HIS_LEO2_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 -2.074 0.818 -0.614 7
32893HIS_LEO2_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 -1.996 -1.120 0.384 8
32894HIS_LEO2_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 -3.281 0.553 -0.069 9
32895HIS_LEO2_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 -3.227 -0.607 0.526 10
32896HIS_LEO2_DHE2 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 2.900 -1.332 -0.141 11
32897HIS_LEO2_DHE2 H H H 0 1 N N N 33.485 42.227 -3.721 1.127 2.039 -0.222 12
32898HIS_LEO2_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 0.829 -0.449 1.332 13
32899HIS_LEO2_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 0.382 0.192 -1.618 14
32900HIS_LEO2_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.393 -1.450 -0.931 15
32901HIS_LEO2_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 -1.831 1.610 -1.117 16
32902HIS_LEO2_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 -1.656 -2.070 0.769 17
32903HIS_LEO2_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 -4.148 1.195 -0.119 18
32904#
32905loop_
32906_chem_comp_bond.comp_id
32907_chem_comp_bond.atom_id_1
32908_chem_comp_bond.atom_id_2
32909_chem_comp_bond.value_order
32910_chem_comp_bond.pdbx_aromatic_flag
32911_chem_comp_bond.pdbx_stereo_config
32912_chem_comp_bond.pdbx_ordinal
32913HIS_LEO2_DHE2 N CA SING N N 1
32914HIS_LEO2_DHE2 N H SING N N 2
32915HIS_LEO2_DHE2 CA C SING N N 3
32916HIS_LEO2_DHE2 CA CB SING N N 4
32917HIS_LEO2_DHE2 CA HA SING N N 5
32918HIS_LEO2_DHE2 C O DOUB N N 6
32919HIS_LEO2_DHE2 C OXT SING N N 7
32920HIS_LEO2_DHE2 CB CG SING N N 8
32921HIS_LEO2_DHE2 CB HB2 SING N N 9
32922HIS_LEO2_DHE2 CB HB3 SING N N 10
32923HIS_LEO2_DHE2 CG ND1 SING Y N 11
32924HIS_LEO2_DHE2 CG CD2 DOUB Y N 12
32925HIS_LEO2_DHE2 ND1 CE1 DOUB Y N 13
32926HIS_LEO2_DHE2 ND1 HD1 SING N N 14
32927HIS_LEO2_DHE2 CD2 NE2 SING Y N 15
32928HIS_LEO2_DHE2 CD2 HD2 SING N N 16
32929HIS_LEO2_DHE2 CE1 NE2 SING Y N 17
32930HIS_LEO2_DHE2 CE1 HE1 SING N N 18
32931#
32932loop_
32933_pdbx_chem_comp_descriptor.comp_id
32934_pdbx_chem_comp_descriptor.type
32935_pdbx_chem_comp_descriptor.program
32936_pdbx_chem_comp_descriptor.program_version
32937_pdbx_chem_comp_descriptor.descriptor
32938HIS_LEO2_DHE2 SMILES ACDLabs 10.04 O=C([O-])C([NH-])Cc1[nH+]c[n-]c1
32939HIS_LEO2_DHE2 InChI InChI 1.01 InChI=1/C6H8N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5,7H,1H2,(H2,8,9,10,11)/q-1/p-1/t5-/m0/s1
32940HIS_LEO2_DHE2 SMILES_CANONICAL CACTVS 3.341 [NH-][C@@H](Cc1c[n-]c[nH+]1)C([O-])=O
32941HIS_LEO2_DHE2 SMILES CACTVS 3.341 [NH-][CH](Cc1c[n-]c[nH+]1)C([O-])=O
32942HIS_LEO2_DHE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)C[C@@H](C(=O)[O-])[NH-]
32943HIS_LEO2_DHE2 SMILES "OpenEye OEToolkits" 1.5.0 c1c([nH+]c[n-]1)CC(C(=O)[O-])[NH-]
32944#
32945loop_
32946_pdbx_chem_comp_identifier.comp_id
32947_pdbx_chem_comp_identifier.type
32948_pdbx_chem_comp_identifier.program
32949_pdbx_chem_comp_identifier.program_version
32950_pdbx_chem_comp_identifier.identifier
32951HIS_LEO2_DHE2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-3-imidazol-3-ium-1-id-4-ylpropanoate
32952HIS_LEO2_DHE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-3-imidazol-3-ium-1-id-4-yl-propanoate
32953#
32954
32955
32956data_U1
32957#
32958_chem_comp.id U1
32959_chem_comp.name "URANIUM ATOM"
32960_chem_comp.type NON-POLYMER
32961_chem_comp.pdbx_type HETAIN
32962_chem_comp.formula U
32963_chem_comp.mon_nstd_parent_comp_id ?
32964_chem_comp.pdbx_synonyms ?
32965_chem_comp.pdbx_formal_charge 0
32966_chem_comp.pdbx_initial_date 1999-07-08
32967_chem_comp.pdbx_modified_date 2011-06-04
32968_chem_comp.pdbx_ambiguous_flag N
32969_chem_comp.pdbx_release_status REL
32970_chem_comp.pdbx_replaced_by ?
32971_chem_comp.pdbx_replaces ?
32972_chem_comp.formula_weight 238.029
32973_chem_comp.one_letter_code ?
32974_chem_comp.three_letter_code U1
32975_chem_comp.pdbx_model_coordinates_details ?
32976_chem_comp.pdbx_model_coordinates_missing_flag N
32977_chem_comp.pdbx_ideal_coordinates_details ?
32978_chem_comp.pdbx_ideal_coordinates_missing_flag N
32979_chem_comp.pdbx_model_coordinates_db_code ?
32980_chem_comp.pdbx_subcomponent_list ?
32981_chem_comp.pdbx_processing_site PDBJ
32982#
32983_chem_comp_atom.comp_id U1
32984_chem_comp_atom.atom_id U
32985_chem_comp_atom.alt_atom_id U
32986_chem_comp_atom.type_symbol U
32987_chem_comp_atom.charge 0
32988_chem_comp_atom.pdbx_align 1
32989_chem_comp_atom.pdbx_aromatic_flag N
32990_chem_comp_atom.pdbx_leaving_atom_flag N
32991_chem_comp_atom.pdbx_stereo_config N
32992_chem_comp_atom.model_Cartn_x 0.000
32993_chem_comp_atom.model_Cartn_y 0.000
32994_chem_comp_atom.model_Cartn_z 0.000
32995_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
32996_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
32997_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
32998_chem_comp_atom.pdbx_component_atom_id U
32999_chem_comp_atom.pdbx_component_comp_id U1
33000_chem_comp_atom.pdbx_ordinal 1
33001#
33002loop_
33003_pdbx_chem_comp_descriptor.comp_id
33004_pdbx_chem_comp_descriptor.type
33005_pdbx_chem_comp_descriptor.program
33006_pdbx_chem_comp_descriptor.program_version
33007_pdbx_chem_comp_descriptor.descriptor
33008U1 SMILES ACDLabs 10.04 "[U]"
33009U1 SMILES_CANONICAL CACTVS 3.341 "[U]"
33010U1 SMILES CACTVS 3.341 "[U]"
33011U1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[U]"
33012U1 SMILES "OpenEye OEToolkits" 1.5.0 "[U]"
33013U1 InChI InChI 1.03 InChI=1S/U
33014U1 InChIKey InChI 1.03 JFALSRSLKYAFGM-UHFFFAOYSA-N
33015#
33016loop_
33017_pdbx_chem_comp_identifier.comp_id
33018_pdbx_chem_comp_identifier.type
33019_pdbx_chem_comp_identifier.program
33020_pdbx_chem_comp_identifier.program_version
33021_pdbx_chem_comp_identifier.identifier
33022U1 "SYSTEMATIC NAME" ACDLabs 10.04 uranium
33023U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 uranium
33024#
33025loop_
33026_pdbx_chem_comp_audit.comp_id
33027_pdbx_chem_comp_audit.action_type
33028_pdbx_chem_comp_audit.date
33029_pdbx_chem_comp_audit.processing_site
33030U1 "Create component" 1999-07-08 PDBJ
33031U1 "Modify descriptor" 2011-06-04 RCSB
33032#
33033
33034
33035data_XYP
33036#
33037_chem_comp.id XYP
33038_chem_comp.name BETA-D-XYLOPYRANOSE
33039_chem_comp.type "D-saccharide, beta linking"
33040_chem_comp.pdbx_type ATOMS
33041_chem_comp.formula "C5 H10 O5"
33042_chem_comp.mon_nstd_parent_comp_id ?
33043_chem_comp.pdbx_synonyms ?
33044_chem_comp.pdbx_formal_charge 0
33045_chem_comp.pdbx_initial_date 1999-07-08
33046_chem_comp.pdbx_modified_date 2019-12-09
33047_chem_comp.pdbx_ambiguous_flag N
33048_chem_comp.pdbx_release_status REL
33049_chem_comp.pdbx_replaced_by ?
33050_chem_comp.pdbx_replaces ?
33051_chem_comp.formula_weight 150.130
33052_chem_comp.one_letter_code ?
33053_chem_comp.three_letter_code XYP
33054_chem_comp.pdbx_model_coordinates_details ?
33055_chem_comp.pdbx_model_coordinates_missing_flag N
33056_chem_comp.pdbx_ideal_coordinates_details ?
33057_chem_comp.pdbx_ideal_coordinates_missing_flag N
33058_chem_comp.pdbx_model_coordinates_db_code 1QH7
33059_chem_comp.pdbx_subcomponent_list ?
33060_chem_comp.pdbx_processing_site RCSB
33061#
33062loop_
33063_chem_comp_atom.comp_id
33064_chem_comp_atom.atom_id
33065_chem_comp_atom.alt_atom_id
33066_chem_comp_atom.type_symbol
33067_chem_comp_atom.charge
33068_chem_comp_atom.pdbx_align
33069_chem_comp_atom.pdbx_aromatic_flag
33070_chem_comp_atom.pdbx_leaving_atom_flag
33071_chem_comp_atom.pdbx_stereo_config
33072_chem_comp_atom.model_Cartn_x
33073_chem_comp_atom.model_Cartn_y
33074_chem_comp_atom.model_Cartn_z
33075_chem_comp_atom.pdbx_model_Cartn_x_ideal
33076_chem_comp_atom.pdbx_model_Cartn_y_ideal
33077_chem_comp_atom.pdbx_model_Cartn_z_ideal
33078_chem_comp_atom.pdbx_component_atom_id
33079_chem_comp_atom.pdbx_component_comp_id
33080_chem_comp_atom.pdbx_ordinal
33081XYP O4A O4A O 0 1 N Y N 25.473 67.456 19.833 0.501 -0.130 -2.746 O4A XYP 1
33082XYP C1B C1B C 0 1 N N R 26.238 67.853 20.951 0.509 0.253 -1.370 C1B XYP 2
33083XYP C2B C2B C 0 1 N N R 27.692 68.019 20.449 -0.780 -0.228 -0.701 C2B XYP 3
33084XYP C3B C3B C 0 1 N N S 28.484 68.399 21.697 -0.779 0.213 0.766 C3B XYP 4
33085XYP C4B C4B C 0 1 N N R 28.013 69.789 22.196 0.519 -0.269 1.423 C4B XYP 5
33086XYP C5B C5B C 0 1 N N N 26.475 69.804 22.292 1.710 0.215 0.593 C5B XYP 6
33087XYP O2B O2B O 0 1 N N N 28.167 66.806 19.914 -1.907 0.337 -1.372 O2B XYP 7
33088XYP O3B O3B O 0 1 N N N 29.848 68.362 21.410 -1.904 -0.354 1.439 O3B XYP 8
33089XYP O4B O4B O 0 1 N N N 28.532 69.789 23.537 0.611 0.260 2.747 O4B XYP 9
33090XYP O5B O5B O 0 1 N N N 25.837 69.190 21.204 1.637 -0.331 -0.721 O5B XYP 10
33091XYP HO4A HO4A H 0 0 N Y N 24.580 67.354 20.141 1.325 0.194 -3.132 HO4A XYP 11
33092XYP H1B H1B H 0 1 N N N 26.132 67.149 21.809 0.571 1.338 -1.297 H1B XYP 12
33093XYP H2B H2B H 0 1 N N N 27.780 68.782 19.640 -0.833 -1.316 -0.752 H2B XYP 13
33094XYP H3B H3B H 0 1 N N N 28.301 67.669 22.520 -0.831 1.301 0.820 H3B XYP 14
33095XYP H4B H4B H 0 1 N N N 28.332 70.640 21.550 0.523 -1.358 1.465 H4B XYP 15
33096XYP H5B1 1H5B H 0 0 N N N 26.136 69.352 23.253 1.692 1.303 0.535 H5B1 XYP 16
33097XYP H5B2 2H5B H 0 0 N N N 26.099 70.844 22.432 2.637 -0.105 1.068 H5B2 XYP 17
33098XYP HO2B HO2B H 0 0 N Y N 29.059 66.907 19.605 -1.865 0.037 -2.291 HO2B XYP 18
33099XYP HO3B HO3B H 0 0 N Y N 30.341 68.598 22.186 -1.864 -0.051 2.356 HO3B XYP 19
33100XYP HO4B HO4B H 0 0 N Y N 28.243 70.640 23.842 1.441 -0.064 3.121 HO4B XYP 20
33101#
33102loop_
33103_chem_comp_bond.comp_id
33104_chem_comp_bond.atom_id_1
33105_chem_comp_bond.atom_id_2
33106_chem_comp_bond.value_order
33107_chem_comp_bond.pdbx_aromatic_flag
33108_chem_comp_bond.pdbx_stereo_config
33109_chem_comp_bond.pdbx_ordinal
33110XYP O4A C1B SING N N 1
33111XYP O4A HO4A SING N N 2
33112XYP C1B C2B SING N N 3
33113XYP C1B O5B SING N N 4
33114XYP C1B H1B SING N N 5
33115XYP C2B C3B SING N N 6
33116XYP C2B O2B SING N N 7
33117XYP C2B H2B SING N N 8
33118XYP C3B C4B SING N N 9
33119XYP C3B O3B SING N N 10
33120XYP C3B H3B SING N N 11
33121XYP C4B C5B SING N N 12
33122XYP C4B O4B SING N N 13
33123XYP C4B H4B SING N N 14
33124XYP C5B O5B SING N N 15
33125XYP C5B H5B1 SING N N 16
33126XYP C5B H5B2 SING N N 17
33127XYP O2B HO2B SING N N 18
33128XYP O3B HO3B SING N N 19
33129XYP O4B HO4B SING N N 20
33130#
33131loop_
33132_pdbx_chem_comp_descriptor.comp_id
33133_pdbx_chem_comp_descriptor.type
33134_pdbx_chem_comp_descriptor.program
33135_pdbx_chem_comp_descriptor.program_version
33136_pdbx_chem_comp_descriptor.descriptor
33137XYP SMILES ACDLabs 10.04 "OC1C(O)COC(O)C1O"
33138XYP SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O"
33139XYP SMILES CACTVS 3.341 "O[CH]1CO[CH](O)[CH](O)[CH]1O"
33140XYP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O"
33141XYP SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)O)O)O)O"
33142XYP InChI InChI 1.03 "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1"
33143XYP InChIKey InChI 1.03 SRBFZHDQGSBBOR-KKQCNMDGSA-N
33144#
33145loop_
33146_pdbx_chem_comp_identifier.comp_id
33147_pdbx_chem_comp_identifier.type
33148_pdbx_chem_comp_identifier.program
33149_pdbx_chem_comp_identifier.program_version
33150_pdbx_chem_comp_identifier.identifier
33151XYP "SYSTEMATIC NAME" ACDLabs 10.04 beta-D-xylopyranose
33152XYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R)-oxane-2,3,4,5-tetrol"
33153XYP "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylpb
33154XYP "COMMON NAME" GMML 1.0 b-D-xylopyranose
33155XYP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Xylp
33156XYP "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
33157#
33158loop_
33159_pdbx_chem_comp_feature.comp_id
33160_pdbx_chem_comp_feature.source
33161_pdbx_chem_comp_feature.type
33162_pdbx_chem_comp_feature.value
33163XYP PDB "CARBOHYDRATE ISOMER" D
33164XYP PDB "CARBOHYDRATE RING" pyranose
33165XYP PDB "CARBOHYDRATE ANOMER" beta
33166#
33167loop_
33168_pdbx_chem_comp_audit.comp_id
33169_pdbx_chem_comp_audit.action_type
33170_pdbx_chem_comp_audit.date
33171_pdbx_chem_comp_audit.processing_site
33172XYP "Create component" 1999-07-08 RCSB
33173XYP "Modify descriptor" 2011-06-04 RCSB
33174XYP "Other modification" 2019-08-12 RCSB
33175XYP "Other modification" 2019-12-19 RCSB
33176#
33177
33178
33179data_N7P
33180#
33181_chem_comp.id N7P
33182_chem_comp.name 1-ACETYL-L-PROLINE
33183_chem_comp.type "L-peptide linking"
33184_chem_comp.pdbx_type ATOMP
33185_chem_comp.formula "C7 H11 N O3"
33186_chem_comp.mon_nstd_parent_comp_id PRO
33187_chem_comp.pdbx_synonyms N-ACETYLPROLINE
33188_chem_comp.pdbx_formal_charge 0
33189_chem_comp.pdbx_initial_date 2003-02-21
33190_chem_comp.pdbx_modified_date 2016-08-08
33191_chem_comp.pdbx_ambiguous_flag N
33192_chem_comp.pdbx_release_status REL
33193_chem_comp.pdbx_replaced_by ?
33194_chem_comp.pdbx_replaces ?
33195_chem_comp.formula_weight 157.167
33196_chem_comp.one_letter_code P
33197_chem_comp.three_letter_code N7P
33198_chem_comp.pdbx_model_coordinates_details ?
33199_chem_comp.pdbx_model_coordinates_missing_flag N
33200_chem_comp.pdbx_ideal_coordinates_details Corina
33201_chem_comp.pdbx_ideal_coordinates_missing_flag N
33202_chem_comp.pdbx_model_coordinates_db_code 1NX8
33203_chem_comp.pdbx_subcomponent_list ?
33204_chem_comp.pdbx_processing_site RCSB
33205#
33206loop_
33207_chem_comp_atom.comp_id
33208_chem_comp_atom.atom_id
33209_chem_comp_atom.alt_atom_id
33210_chem_comp_atom.type_symbol
33211_chem_comp_atom.charge
33212_chem_comp_atom.pdbx_align
33213_chem_comp_atom.pdbx_aromatic_flag
33214_chem_comp_atom.pdbx_leaving_atom_flag
33215_chem_comp_atom.pdbx_stereo_config
33216_chem_comp_atom.model_Cartn_x
33217_chem_comp_atom.model_Cartn_y
33218_chem_comp_atom.model_Cartn_z
33219_chem_comp_atom.pdbx_model_Cartn_x_ideal
33220_chem_comp_atom.pdbx_model_Cartn_y_ideal
33221_chem_comp_atom.pdbx_model_Cartn_z_ideal
33222_chem_comp_atom.pdbx_component_atom_id
33223_chem_comp_atom.pdbx_component_comp_id
33224_chem_comp_atom.pdbx_ordinal
33225N7P OXT O1 O 0 1 N Y N 19.728 75.939 64.270 -2.722 0.997 -0.302 OXT N7P 1
33226N7P C C1 C 0 1 N N N 20.409 76.297 63.289 -1.521 0.645 0.184 C N7P 2
33227N7P O O2 O 0 1 N N N 21.662 76.331 63.302 -1.115 1.140 1.209 O N7P 3
33228N7P CA C2 C 0 1 N N S 19.683 76.722 62.029 -0.680 -0.369 -0.548 CA N7P 4
33229N7P N N1 N 0 1 N N N 19.424 78.126 62.021 0.718 -0.275 -0.102 N N7P 5
33230N7P C1 C3 C 0 1 N N N 18.336 78.655 62.595 1.512 0.807 -0.229 C1 N7P 6
33231N7P O1 O3 O 0 1 N N N 17.728 78.024 63.454 1.084 1.815 -0.750 O1 N7P 7
33232N7P C2 C4 C 0 1 N N N 17.941 79.975 62.221 2.931 0.763 0.275 C2 N7P 8
33233N7P CD C5 C 0 1 N N N 20.492 78.892 61.382 1.107 -1.559 0.508 CD N7P 9
33234N7P CG C6 C 0 1 N N N 21.026 77.935 60.381 0.150 -2.603 -0.120 CG N7P 10
33235N7P CB C7 C 0 1 N N N 20.597 76.538 60.824 -1.173 -1.794 -0.222 CB N7P 11
33236N7P HXT H1 H 0 1 N Y N 20.304 75.709 64.989 -3.224 1.651 0.203 HXT N7P 12
33237N7P HA H2 H 0 1 N N N 18.760 76.137 61.901 -0.739 -0.193 -1.622 HA N7P 13
33238N7P H3 H3 H 0 1 N N N 17.062 80.276 62.810 3.133 -0.217 0.707 H3 N7P 14
33239N7P H4 H4 H 0 1 N N N 18.768 80.674 62.415 3.617 0.944 -0.553 H4 N7P 15
33240N7P H5 H5 H 0 1 N N N 17.689 79.993 61.150 3.070 1.532 1.036 H5 N7P 16
33241N7P HD2 H6 H 0 1 N N N 21.266 79.177 62.110 2.142 -1.797 0.263 HD2 N7P 17
33242N7P HD3 H7 H 0 1 N N N 20.096 79.795 60.895 0.973 -1.521 1.589 HD3 N7P 18
33243N7P HG2 H8 H 0 1 N N N 22.124 77.999 60.345 0.500 -2.905 -1.107 HG2 N7P 19
33244N7P HG3 H9 H 0 1 N N N 20.613 78.159 59.386 0.030 -3.468 0.532 HG3 N7P 20
33245N7P HB2 H10 H 0 1 N N N 20.055 76.032 60.011 -1.707 -1.808 0.728 HB2 N7P 21
33246N7P HB3 H11 H 0 1 N N N 21.478 75.942 61.104 -1.801 -2.182 -1.024 HB3 N7P 22
33247#
33248loop_
33249_chem_comp_bond.comp_id
33250_chem_comp_bond.atom_id_1
33251_chem_comp_bond.atom_id_2
33252_chem_comp_bond.value_order
33253_chem_comp_bond.pdbx_aromatic_flag
33254_chem_comp_bond.pdbx_stereo_config
33255_chem_comp_bond.pdbx_ordinal
33256N7P CG CB SING N N 1
33257N7P CG CD SING N N 2
33258N7P CB CA SING N N 3
33259N7P CD N SING N N 4
33260N7P N CA SING N N 5
33261N7P N C1 SING N N 6
33262N7P CA C SING N N 7
33263N7P C2 C1 SING N N 8
33264N7P C1 O1 DOUB N N 9
33265N7P C O DOUB N N 10
33266N7P C OXT SING N N 11
33267N7P OXT HXT SING N N 12
33268N7P CA HA SING N N 13
33269N7P C2 H3 SING N N 14
33270N7P C2 H4 SING N N 15
33271N7P C2 H5 SING N N 16
33272N7P CD HD2 SING N N 17
33273N7P CD HD3 SING N N 18
33274N7P CG HG2 SING N N 19
33275N7P CG HG3 SING N N 20
33276N7P CB HB2 SING N N 21
33277N7P CB HB3 SING N N 22
33278#
33279loop_
33280_pdbx_chem_comp_descriptor.comp_id
33281_pdbx_chem_comp_descriptor.type
33282_pdbx_chem_comp_descriptor.program
33283_pdbx_chem_comp_descriptor.program_version
33284_pdbx_chem_comp_descriptor.descriptor
33285N7P SMILES ACDLabs 12.01 "OC(=O)C1N(C(=O)C)CCC1"
33286N7P InChI InChI 1.03 "InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1"
33287N7P InChIKey InChI 1.03 GNMSLDIYJOSUSW-LURJTMIESA-N
33288N7P SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC[C@H]1C(O)=O"
33289N7P SMILES CACTVS 3.385 "CC(=O)N1CCC[CH]1C(O)=O"
33290N7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)N1CCC[C@H]1C(=O)O"
33291N7P SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)N1CCCC1C(=O)O"
33292#
33293loop_
33294_pdbx_chem_comp_identifier.comp_id
33295_pdbx_chem_comp_identifier.type
33296_pdbx_chem_comp_identifier.program
33297_pdbx_chem_comp_identifier.program_version
33298_pdbx_chem_comp_identifier.identifier
33299N7P "SYSTEMATIC NAME" ACDLabs 12.01 1-acetyl-L-proline
33300N7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-1-ethanoylpyrrolidine-2-carboxylic acid"
33301#
33302loop_
33303_pdbx_chem_comp_audit.comp_id
33304_pdbx_chem_comp_audit.action_type
33305_pdbx_chem_comp_audit.date
33306_pdbx_chem_comp_audit.processing_site
33307N7P "Create component" 2003-02-21 RCSB
33308N7P "Modify descriptor" 2011-06-04 RCSB
33309N7P "Modify name" 2012-07-02 RCSB
33310N7P "Modify atom id" 2016-08-08 RCSB
33311#
33312
33313
33314data_LAY
33315#
33316_chem_comp.id LAY
33317_chem_comp.name N-acetyl-L-leucine
33318_chem_comp.type "L-PEPTIDE LINKING"
33319_chem_comp.pdbx_type ATOMP
33320_chem_comp.formula "C8 H15 N O3"
33321_chem_comp.mon_nstd_parent_comp_id LEU
33322_chem_comp.pdbx_synonyms ?
33323_chem_comp.pdbx_formal_charge 0
33324_chem_comp.pdbx_initial_date 2015-01-22
33325_chem_comp.pdbx_modified_date 2019-05-06
33326_chem_comp.pdbx_ambiguous_flag N
33327_chem_comp.pdbx_release_status REL
33328_chem_comp.pdbx_replaced_by ?
33329_chem_comp.pdbx_replaces ?
33330_chem_comp.formula_weight 173.210
33331_chem_comp.one_letter_code L
33332_chem_comp.three_letter_code LAY
33333_chem_comp.pdbx_model_coordinates_details ?
33334_chem_comp.pdbx_model_coordinates_missing_flag N
33335_chem_comp.pdbx_ideal_coordinates_details Corina
33336_chem_comp.pdbx_ideal_coordinates_missing_flag N
33337_chem_comp.pdbx_model_coordinates_db_code 5AFG
33338_chem_comp.pdbx_subcomponent_list ?
33339_chem_comp.pdbx_processing_site EBI
33340#
33341loop_
33342_chem_comp_atom.comp_id
33343_chem_comp_atom.atom_id
33344_chem_comp_atom.alt_atom_id
33345_chem_comp_atom.type_symbol
33346_chem_comp_atom.charge
33347_chem_comp_atom.pdbx_align
33348_chem_comp_atom.pdbx_aromatic_flag
33349_chem_comp_atom.pdbx_leaving_atom_flag
33350_chem_comp_atom.pdbx_stereo_config
33351_chem_comp_atom.model_Cartn_x
33352_chem_comp_atom.model_Cartn_y
33353_chem_comp_atom.model_Cartn_z
33354_chem_comp_atom.pdbx_model_Cartn_x_ideal
33355_chem_comp_atom.pdbx_model_Cartn_y_ideal
33356_chem_comp_atom.pdbx_model_Cartn_z_ideal
33357_chem_comp_atom.pdbx_component_atom_id
33358_chem_comp_atom.pdbx_component_comp_id
33359_chem_comp_atom.pdbx_ordinal
33360LAY CN CN C 0 1 N N N 6.119 24.416 -9.594 1.701 1.291 0.083 CN LAY 1
33361LAY O O O 0 1 N N N 5.088 25.065 -9.656 2.030 0.958 1.202 O LAY 2
33362LAY CH3 CH3 C 0 1 N N N 7.255 24.866 -8.706 2.434 2.404 -0.619 CH3 LAY 3
33363LAY N N N 0 1 N N N 6.368 23.376 -10.383 0.682 0.660 -0.535 N LAY 4
33364LAY CA CA C 0 1 N N S 5.525 23.066 -11.532 -0.028 -0.426 0.146 CA LAY 5
33365LAY C C C 0 1 N N N 4.456 22.041 -11.170 0.713 -1.721 -0.069 C LAY 6
33366LAY ON ON O 0 1 N N N 4.556 21.359 -10.150 1.729 -1.735 -0.723 ON LAY 7
33367LAY CB CB C 0 1 N N N 6.374 22.553 -12.696 -1.442 -0.547 -0.425 CB LAY 8
33368LAY CG CG C 0 1 N N N 6.851 23.603 -13.701 -2.221 0.737 -0.133 CG LAY 9
33369LAY CD1 CD1 C 0 1 N N N 7.248 24.887 -12.990 -3.583 0.676 -0.827 CD1 LAY 10
33370LAY CD2 CD2 C 0 1 N N N 8.007 23.067 -14.532 -2.424 0.879 1.377 CD2 LAY 11
33371LAY OXT OXT O 0 1 N Y N 3.533 21.608 -12.075 0.244 -2.859 0.467 OXT LAY 12
33372LAY HH31 HH31 H 0 0 N N N 6.973 25.797 -8.193 3.222 2.786 0.030 HH31 LAY 13
33373LAY HH32 HH32 H 0 0 N N N 7.468 24.086 -7.960 2.875 2.024 -1.541 HH32 LAY 14
33374LAY HH33 HH33 H 0 0 N N N 8.151 25.042 -9.319 1.736 3.208 -0.854 HH33 LAY 15
33375LAY H H H 0 1 N N N 7.154 22.791 -10.184 0.418 0.926 -1.429 H LAY 16
33376LAY HA HA H 0 1 N N N 5.018 23.985 -11.860 -0.083 -0.212 1.213 HA LAY 17
33377LAY HB1C HB1C H 0 0 N N N 7.265 22.066 -12.272 -1.388 -0.702 -1.502 HB1C LAY 18
33378LAY HB2C HB2C H 0 0 N N N 5.776 21.811 -13.245 -1.950 -1.393 0.039 HB2C LAY 19
33379LAY HXT HXT H 0 1 N Y N 3.111 20.823 -11.746 0.753 -3.664 0.302 HXT LAY 20
33380LAY HG HG H 0 1 N N N 6.016 23.830 -14.380 -1.661 1.594 -0.507 HG LAY 21
33381LAY HD11 HD11 H 0 0 N N N 7.587 25.627 -13.730 -3.440 0.625 -1.906 HD11 LAY 22
33382LAY HD12 HD12 H 0 0 N N N 6.381 25.286 -12.443 -4.123 -0.209 -0.490 HD12 LAY 23
33383LAY HD13 HD13 H 0 0 N N N 8.063 24.677 -12.282 -4.158 1.569 -0.579 HD13 LAY 24
33384LAY HD21 HD21 H 0 0 N N N 8.334 23.837 -15.247 -1.453 0.923 1.871 HD21 LAY 25
33385LAY HD22 HD22 H 0 0 N N N 8.844 22.804 -13.869 -2.979 1.794 1.584 HD22 LAY 26
33386LAY HD23 HD23 H 0 0 N N N 7.679 22.172 -15.082 -2.984 0.022 1.750 HD23 LAY 27
33387#
33388loop_
33389_chem_comp_bond.comp_id
33390_chem_comp_bond.atom_id_1
33391_chem_comp_bond.atom_id_2
33392_chem_comp_bond.value_order
33393_chem_comp_bond.pdbx_aromatic_flag
33394_chem_comp_bond.pdbx_stereo_config
33395_chem_comp_bond.pdbx_ordinal
33396LAY CN O DOUB N N 1
33397LAY CN CH3 SING N N 2
33398LAY CN N SING N N 3
33399LAY N CA SING N N 4
33400LAY CA C SING N N 5
33401LAY CA CB SING N N 6
33402LAY C ON DOUB N N 7
33403LAY C OXT SING N N 8
33404LAY CB CG SING N N 9
33405LAY CG CD1 SING N N 10
33406LAY CG CD2 SING N N 11
33407LAY CH3 HH31 SING N N 12
33408LAY CH3 HH32 SING N N 13
33409LAY CH3 HH33 SING N N 14
33410LAY N H SING N N 15
33411LAY CA HA SING N N 16
33412LAY CB HB1C SING N N 17
33413LAY CB HB2C SING N N 18
33414LAY OXT HXT SING N N 19
33415LAY CG HG SING N N 20
33416LAY CD1 HD11 SING N N 21
33417LAY CD1 HD12 SING N N 22
33418LAY CD1 HD13 SING N N 23
33419LAY CD2 HD21 SING N N 24
33420LAY CD2 HD22 SING N N 25
33421LAY CD2 HD23 SING N N 26
33422#
33423loop_
33424_pdbx_chem_comp_descriptor.comp_id
33425_pdbx_chem_comp_descriptor.type
33426_pdbx_chem_comp_descriptor.program
33427_pdbx_chem_comp_descriptor.program_version
33428_pdbx_chem_comp_descriptor.descriptor
33429LAY SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CC(C)C)C"
33430LAY InChI InChI 1.03 "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1"
33431LAY InChIKey InChI 1.03 WXNXCEHXYPACJF-ZETCQYMHSA-N
33432LAY SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(C)=O)C(O)=O"
33433LAY SMILES CACTVS 3.385 "CC(C)C[CH](NC(C)=O)C(O)=O"
33434LAY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)O)NC(=O)C"
33435LAY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)O)NC(=O)C"
33436#
33437loop_
33438_pdbx_chem_comp_identifier.comp_id
33439_pdbx_chem_comp_identifier.type
33440_pdbx_chem_comp_identifier.program
33441_pdbx_chem_comp_identifier.program_version
33442_pdbx_chem_comp_identifier.identifier
33443LAY "SYSTEMATIC NAME" ACDLabs 12.01 N-acetyl-L-leucine
33444LAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetamido-4-methyl-pentanoic acid"
33445#
33446loop_
33447_pdbx_chem_comp_audit.comp_id
33448_pdbx_chem_comp_audit.action_type
33449_pdbx_chem_comp_audit.date
33450_pdbx_chem_comp_audit.processing_site
33451LAY "Create component" 2015-01-22 EBI
33452LAY "Initial release" 2016-01-27 RCSB
33453LAY "Modify one letter code" 2019-05-06 EBI
33454#
33455
33456
33457data_GMP
33458#
33459_chem_comp.id GMP
33460_chem_comp.name GUANOSINE
33461_chem_comp.type NON-POLYMER
33462_chem_comp.pdbx_type HETAIN
33463_chem_comp.formula "C10 H13 N5 O5"
33464_chem_comp.mon_nstd_parent_comp_id ?
33465_chem_comp.pdbx_synonyms ?
33466_chem_comp.pdbx_formal_charge 0
33467_chem_comp.pdbx_initial_date 1999-07-08
33468_chem_comp.pdbx_modified_date 2012-01-05
33469_chem_comp.pdbx_ambiguous_flag N
33470_chem_comp.pdbx_release_status REL
33471_chem_comp.pdbx_replaced_by ?
33472_chem_comp.pdbx_replaces ?
33473_chem_comp.formula_weight 283.241
33474_chem_comp.one_letter_code ?
33475_chem_comp.three_letter_code GMP
33476_chem_comp.pdbx_model_coordinates_details ?
33477_chem_comp.pdbx_model_coordinates_missing_flag N
33478_chem_comp.pdbx_ideal_coordinates_details Corina
33479_chem_comp.pdbx_ideal_coordinates_missing_flag N
33480_chem_comp.pdbx_model_coordinates_db_code ?
33481_chem_comp.pdbx_subcomponent_list ?
33482_chem_comp.pdbx_processing_site RCSB
33483#
33484loop_
33485_chem_comp_atom.comp_id
33486_chem_comp_atom.atom_id
33487_chem_comp_atom.alt_atom_id
33488_chem_comp_atom.type_symbol
33489_chem_comp_atom.charge
33490_chem_comp_atom.pdbx_align
33491_chem_comp_atom.pdbx_aromatic_flag
33492_chem_comp_atom.pdbx_leaving_atom_flag
33493_chem_comp_atom.pdbx_stereo_config
33494_chem_comp_atom.model_Cartn_x
33495_chem_comp_atom.model_Cartn_y
33496_chem_comp_atom.model_Cartn_z
33497_chem_comp_atom.pdbx_model_Cartn_x_ideal
33498_chem_comp_atom.pdbx_model_Cartn_y_ideal
33499_chem_comp_atom.pdbx_model_Cartn_z_ideal
33500_chem_comp_atom.pdbx_component_atom_id
33501_chem_comp_atom.pdbx_component_comp_id
33502_chem_comp_atom.pdbx_ordinal
33503GMP "O5'" O5* O 0 1 N N N 31.404 62.454 13.365 4.797 1.917 0.937 "O5'" GMP 1
33504GMP "C5'" C5* C 0 1 N N N 31.124 61.089 13.697 4.460 0.983 -0.092 "C5'" GMP 2
33505GMP "C4'" C4* C 0 1 N N R 32.124 60.123 13.050 3.386 0.023 0.423 "C4'" GMP 3
33506GMP "O4'" O4* O 0 1 N N N 32.041 60.240 11.620 2.161 0.738 0.655 "O4'" GMP 4
33507GMP "C3'" C3* C 0 1 N N S 33.573 60.490 13.373 3.093 -1.054 -0.640 "C3'" GMP 5
33508GMP "O3'" O3* O 0 1 N N N 33.959 59.916 14.627 3.371 -2.356 -0.123 "O3'" GMP 6
33509GMP "C2'" C2* C 0 1 N N R 34.289 59.751 12.245 1.581 -0.897 -0.932 "C2'" GMP 7
33510GMP "O2'" O2* O 0 1 N N N 34.283 58.339 12.480 0.952 -2.174 -1.065 "O2'" GMP 8
33511GMP "C1'" C1* C 0 1 N N R 33.358 60.054 11.068 1.079 -0.164 0.338 "C1'" GMP 9
33512GMP N9 N9 N 0 1 Y N N 33.721 61.309 10.368 -0.148 0.583 0.051 N9 GMP 10
33513GMP C8 C8 C 0 1 Y N N 33.378 62.554 10.698 -0.224 1.879 -0.370 C8 GMP 11
33514GMP N7 N7 N 0 1 Y N N 33.861 63.399 9.790 -1.470 2.219 -0.526 N7 GMP 12
33515GMP C5 C5 C 0 1 Y N N 34.517 62.694 8.871 -2.265 1.166 -0.216 C5 GMP 13
33516GMP C6 C6 C 0 1 N N N 35.193 63.009 7.697 -3.664 0.958 -0.202 C6 GMP 14
33517GMP O6 O6 O 0 1 N N N 35.347 64.175 7.328 -4.432 1.851 -0.519 O6 GMP 15
33518GMP N1 N1 N 0 1 N N N 35.736 61.972 6.934 -4.129 -0.254 0.171 N1 GMP 16
33519GMP C2 C2 C 0 1 N N N 35.603 60.642 7.358 -3.262 -1.245 0.524 C2 GMP 17
33520GMP N2 N2 N 0 1 N N N 36.122 59.657 6.633 -3.763 -2.467 0.899 N2 GMP 18
33521GMP N3 N3 N 0 1 N N N 34.952 60.376 8.497 -1.961 -1.065 0.515 N3 GMP 19
33522GMP C4 C4 C 0 1 Y N N 34.420 61.358 9.241 -1.427 0.107 0.151 C4 GMP 20
33523GMP "HO5'" *HO5 H 0 0 N N N 31.466 62.968 14.162 5.473 2.558 0.680 "HO5'" GMP 21
33524GMP "H5'1" 1H5* H 0 0 N N N 31.181 60.974 14.790 4.081 1.521 -0.961 "H5'1" GMP 22
33525GMP "H5'2" 2H5* H 0 0 N N N 30.121 60.845 13.318 5.348 0.418 -0.374 "H5'2" GMP 23
33526GMP "H4'" H4* H 0 1 N N N 31.874 59.122 13.431 3.721 -0.447 1.347 "H4'" GMP 24
33527GMP "H3'" H3* H 0 1 N N N 33.774 61.569 13.444 3.678 -0.870 -1.541 "H3'" GMP 25
33528GMP "HO3'" *HO3 H 0 0 N N N 34.044 58.975 14.532 4.294 -2.490 0.132 "HO3'" GMP 26
33529GMP "H2'" H2* H 0 1 N N N 35.340 60.047 12.115 1.417 -0.291 -1.823 "H2'" GMP 27
33530GMP "HO2'" *HO2 H 0 0 N N N 34.282 57.879 11.649 1.298 -2.708 -1.793 "HO2'" GMP 28
33531GMP "H1'" H1* H 0 1 N N N 33.423 59.227 10.345 0.918 -0.871 1.151 "H1'" GMP 29
33532GMP H8 H8 H 0 1 N N N 32.799 62.833 11.566 0.623 2.526 -0.547 H8 GMP 30
33533GMP HN1 HN1 H 0 1 N N N 36.220 62.179 6.084 -5.085 -0.420 0.189 HN1 GMP 31
33534GMP HN21 1HN2 H 0 0 N N N 36.252 59.968 5.692 -4.722 -2.615 0.910 HN21 GMP 32
33535GMP HN22 2HN2 H 0 0 N N N 37.004 59.387 7.020 -3.159 -3.182 1.152 HN22 GMP 33
33536#
33537loop_
33538_chem_comp_bond.comp_id
33539_chem_comp_bond.atom_id_1
33540_chem_comp_bond.atom_id_2
33541_chem_comp_bond.value_order
33542_chem_comp_bond.pdbx_aromatic_flag
33543_chem_comp_bond.pdbx_stereo_config
33544_chem_comp_bond.pdbx_ordinal
33545GMP "O5'" "C5'" SING N N 1
33546GMP "O5'" "HO5'" SING N N 2
33547GMP "C5'" "C4'" SING N N 3
33548GMP "C5'" "H5'1" SING N N 4
33549GMP "C5'" "H5'2" SING N N 5
33550GMP "C4'" "O4'" SING N N 6
33551GMP "C4'" "C3'" SING N N 7
33552GMP "C4'" "H4'" SING N N 8
33553GMP "O4'" "C1'" SING N N 9
33554GMP "C3'" "O3'" SING N N 10
33555GMP "C3'" "C2'" SING N N 11
33556GMP "C3'" "H3'" SING N N 12
33557GMP "O3'" "HO3'" SING N N 13
33558GMP "C2'" "O2'" SING N N 14
33559GMP "C2'" "C1'" SING N N 15
33560GMP "C2'" "H2'" SING N N 16
33561GMP "O2'" "HO2'" SING N N 17
33562GMP "C1'" N9 SING N N 18
33563GMP "C1'" "H1'" SING N N 19
33564GMP N9 C8 SING Y N 20
33565GMP N9 C4 SING Y N 21
33566GMP C8 N7 DOUB Y N 22
33567GMP C8 H8 SING N N 23
33568GMP N7 C5 SING Y N 24
33569GMP C5 C6 SING N N 25
33570GMP C5 C4 DOUB Y N 26
33571GMP C6 O6 DOUB N N 27
33572GMP C6 N1 SING N N 28
33573GMP N1 C2 SING N N 29
33574GMP N1 HN1 SING N N 30
33575GMP C2 N2 SING N N 31
33576GMP C2 N3 DOUB N N 32
33577GMP N2 HN21 SING N N 33
33578GMP N2 HN22 SING N N 34
33579GMP N3 C4 SING N N 35
33580#
33581loop_
33582_pdbx_chem_comp_descriptor.comp_id
33583_pdbx_chem_comp_descriptor.type
33584_pdbx_chem_comp_descriptor.program
33585_pdbx_chem_comp_descriptor.program_version
33586_pdbx_chem_comp_descriptor.descriptor
33587GMP SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO"
33588GMP InChI InChI 1.03 "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1"
33589GMP InChIKey InChI 1.03 NYHBQMYGNKIUIF-UUOKFMHZSA-N
33590GMP SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"
33591GMP SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O"
33592GMP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N"
33593GMP SMILES "OpenEye OEToolkits" 1.7.5 "c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N"
33594#
33595loop_
33596_pdbx_chem_comp_identifier.comp_id
33597_pdbx_chem_comp_identifier.type
33598_pdbx_chem_comp_identifier.program
33599_pdbx_chem_comp_identifier.program_version
33600_pdbx_chem_comp_identifier.identifier
33601GMP "SYSTEMATIC NAME" ACDLabs 10.04 guanosine
33602GMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one"
33603#
33604loop_
33605_pdbx_chem_comp_audit.comp_id
33606_pdbx_chem_comp_audit.action_type
33607_pdbx_chem_comp_audit.date
33608_pdbx_chem_comp_audit.processing_site
33609GMP "Create component" 1999-07-08 RCSB
33610GMP "Modify descriptor" 2011-06-04 RCSB
33611GMP "Modify descriptor" 2012-01-05 RCSB
33612GMP "Modify coordinates" 2012-01-05 RCSB
33613#
33614
33615
33616data_LEU_LEO2
33617#
33618_chem_comp.id LEU_LEO2
33619_chem_comp.name "L-LEUCINE C-TERMINAL DEPROTONATED FRAGMENT"
33620_chem_comp.type "L-PEPTIDE LINKING"
33621_chem_comp.pdbx_type ATOMP
33622_chem_comp.formula "C6 H11 N O2"
33623_chem_comp.mon_nstd_parent_comp_id LEU
33624_chem_comp.pdbx_synonyms ?
33625_chem_comp.pdbx_formal_charge -2
33626_chem_comp.pdbx_initial_date 2006-12-20
33627_chem_comp.pdbx_modified_date 2008-04-15
33628_chem_comp.pdbx_ambiguous_flag N
33629_chem_comp.pdbx_release_status REL
33630_chem_comp.pdbx_replaced_by ?
33631_chem_comp.pdbx_replaces ?
33632_chem_comp.formula_weight 129.157
33633_chem_comp.one_letter_code L
33634_chem_comp.three_letter_code LEU
33635_chem_comp.pdbx_model_coordinates_details ?
33636_chem_comp.pdbx_model_coordinates_missing_flag N
33637_chem_comp.pdbx_ideal_coordinates_details Corina
33638_chem_comp.pdbx_ideal_coordinates_missing_flag N
33639_chem_comp.pdbx_model_coordinates_db_code ?
33640_chem_comp.pdbx_processing_site ?
33641#
33642loop_
33643_chem_comp_atom.comp_id
33644_chem_comp_atom.atom_id
33645_chem_comp_atom.alt_atom_id
33646_chem_comp_atom.type_symbol
33647_chem_comp_atom.charge
33648_chem_comp_atom.pdbx_align
33649_chem_comp_atom.pdbx_aromatic_flag
33650_chem_comp_atom.pdbx_leaving_atom_flag
33651_chem_comp_atom.pdbx_stereo_config
33652_chem_comp_atom.model_Cartn_x
33653_chem_comp_atom.model_Cartn_y
33654_chem_comp_atom.model_Cartn_z
33655_chem_comp_atom.pdbx_model_Cartn_x_ideal
33656_chem_comp_atom.pdbx_model_Cartn_y_ideal
33657_chem_comp_atom.pdbx_model_Cartn_z_ideal
33658_chem_comp_atom.pdbx_ordinal
33659LEU_LEO2 N N N -1 1 N N N 16.293 15.907 52.123 0.533 -1.712 -0.447 1
33660LEU_LEO2 CA CA C 0 1 N N S 15.121 16.772 51.804 0.508 -0.243 -0.431 2
33661LEU_LEO2 C C C 0 1 N N N 13.865 15.975 51.517 1.851 0.277 0.013 3
33662LEU_LEO2 O O O 0 1 N N N 12.808 16.576 51.643 2.105 1.466 -0.079 4
33663LEU_LEO2 CB CB C 0 1 N N N 15.395 17.657 50.575 -0.571 0.238 0.541 5
33664LEU_LEO2 CG CG C 0 1 N N N 16.407 18.798 50.632 -1.944 -0.222 0.046 6
33665LEU_LEO2 CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 -3.007 0.132 1.089 7
33666LEU_LEO2 CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 -2.272 0.478 -1.274 8
33667LEU_LEO2 OXT OXT O -1 1 N Y N 13.877 14.786 51.211 2.684 -0.491 0.463 9
33668LEU_LEO2 H H H 0 1 N N N 16.803 15.713 51.285 0.736 -2.080 0.471 10
33669LEU_LEO2 HA HA H 0 1 N N N 14.965 17.388 52.702 0.287 0.127 -1.432 11
33670LEU_LEO2 HB2 1HB H 0 1 N N N 15.758 16.975 49.792 -0.383 -0.180 1.530 12
33671LEU_LEO2 HB3 2HB H 0 1 N N N 14.439 18.181 50.430 -0.551 1.326 0.596 13
33672LEU_LEO2 HG HG H 0 1 N N N 16.152 19.612 49.937 -1.932 -1.301 -0.108 14
33673LEU_LEO2 HD11 1HD1 H 0 0 N N N 16.396 18.579 52.803 -2.799 -0.403 2.016 15
33674LEU_LEO2 HD12 2HD1 H 0 0 N N N 17.294 20.017 52.209 -2.988 1.205 1.277 16
33675LEU_LEO2 HD13 3HD1 H 0 0 N N N 15.498 20.012 52.199 -3.990 -0.155 0.717 17
33676LEU_LEO2 HD21 1HD2 H 0 0 N N N 17.818 18.116 49.118 -1.515 0.226 -2.017 18
33677LEU_LEO2 HD22 2HD2 H 0 0 N N N 18.576 18.956 50.513 -3.250 0.150 -1.626 19
33678LEU_LEO2 HD23 3HD2 H 0 0 N N N 17.965 17.277 50.699 -2.284 1.557 -1.119 20
33679#
33680loop_
33681_chem_comp_bond.comp_id
33682_chem_comp_bond.atom_id_1
33683_chem_comp_bond.atom_id_2
33684_chem_comp_bond.value_order
33685_chem_comp_bond.pdbx_aromatic_flag
33686_chem_comp_bond.pdbx_stereo_config
33687_chem_comp_bond.pdbx_ordinal
33688LEU_LEO2 N CA SING N N 1
33689LEU_LEO2 N H SING N N 2
33690LEU_LEO2 CA C SING N N 3
33691LEU_LEO2 CA CB SING N N 4
33692LEU_LEO2 CA HA SING N N 5
33693LEU_LEO2 C O DOUB N N 6
33694LEU_LEO2 C OXT SING N N 7
33695LEU_LEO2 CB CG SING N N 8
33696LEU_LEO2 CB HB2 SING N N 9
33697LEU_LEO2 CB HB3 SING N N 10
33698LEU_LEO2 CG CD1 SING N N 11
33699LEU_LEO2 CG CD2 SING N N 12
33700LEU_LEO2 CG HG SING N N 13
33701LEU_LEO2 CD1 HD11 SING N N 14
33702LEU_LEO2 CD1 HD12 SING N N 15
33703LEU_LEO2 CD1 HD13 SING N N 16
33704LEU_LEO2 CD2 HD21 SING N N 17
33705LEU_LEO2 CD2 HD22 SING N N 18
33706LEU_LEO2 CD2 HD23 SING N N 19
33707#
33708loop_
33709_pdbx_chem_comp_descriptor.comp_id
33710_pdbx_chem_comp_descriptor.type
33711_pdbx_chem_comp_descriptor.program
33712_pdbx_chem_comp_descriptor.program_version
33713_pdbx_chem_comp_descriptor.descriptor
33714LEU_LEO2 SMILES ACDLabs 10.04 [O-]C(=O)C([NH-])CC(C)C
33715LEU_LEO2 InChI InChI 1.01 InChI=1/C6H12NO2/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/q-1/p-1/t5-/m0/s1
33716LEU_LEO2 SMILES_CANONICAL CACTVS 3.341 CC(C)C[C@H]([NH-])C([O-])=O
33717LEU_LEO2 SMILES CACTVS 3.341 CC(C)C[CH]([NH-])C([O-])=O
33718LEU_LEO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)[O-])[NH-]
33719LEU_LEO2 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)[O-])[NH-]
33720#
33721loop_
33722_pdbx_chem_comp_identifier.comp_id
33723_pdbx_chem_comp_identifier.type
33724_pdbx_chem_comp_identifier.program
33725_pdbx_chem_comp_identifier.program_version
33726_pdbx_chem_comp_identifier.identifier
33727LEU_LEO2 "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-azanidyl-4-methylpentanoate
33728LEU_LEO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azanidyl-4-methyl-pentanoate
33729#
33730
33731