Ticket #19464: PIM.cif

File PIM.cif, 5.6 KB (added by Elaine Meng, 3 days ago)
Line 
1data_PIM
2#
3_chem_comp.id PIM
4_chem_comp.name 4-PHENYL-1H-IMIDAZOLE
5_chem_comp.type NON-POLYMER
6_chem_comp.pdbx_type HETAIN
7_chem_comp.formula "C9 H8 N2"
8_chem_comp.mon_nstd_parent_comp_id ?
9_chem_comp.pdbx_synonyms ?
10_chem_comp.pdbx_formal_charge 0
11_chem_comp.pdbx_initial_date 1999-07-08
12_chem_comp.pdbx_modified_date 2011-06-04
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 144.173
18_chem_comp.one_letter_code ?
19_chem_comp.three_letter_code PIM
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 1PHF
25_chem_comp.pdbx_subcomponent_list ?
26_chem_comp.pdbx_processing_site RCSB
27#
28loop_
29_chem_comp_atom.comp_id
30_chem_comp_atom.atom_id
31_chem_comp_atom.alt_atom_id
32_chem_comp_atom.type_symbol
33_chem_comp_atom.charge
34_chem_comp_atom.pdbx_align
35_chem_comp_atom.pdbx_aromatic_flag
36_chem_comp_atom.pdbx_leaving_atom_flag
37_chem_comp_atom.pdbx_stereo_config
38_chem_comp_atom.model_Cartn_x
39_chem_comp_atom.model_Cartn_y
40_chem_comp_atom.model_Cartn_z
41_chem_comp_atom.pdbx_model_Cartn_x_ideal
42_chem_comp_atom.pdbx_model_Cartn_y_ideal
43_chem_comp_atom.pdbx_model_Cartn_z_ideal
44_chem_comp_atom.pdbx_component_atom_id
45_chem_comp_atom.pdbx_component_comp_id
46_chem_comp_atom.pdbx_ordinal
47PIM N1 N1 N 0 1 Y N N 48.728 45.931 12.942 -0.962 0.475 1.830 N1 PIM 1
48PIM C2 C2 C 0 1 Y N N 48.931 46.332 11.620 -0.545 0.269 3.099 C2 PIM 2
49PIM N3 N3 N 0 1 Y N N 47.843 46.277 11.022 0.626 -0.306 3.072 N3 PIM 3
50PIM C4 C4 C 0 1 Y N N 46.890 45.836 11.830 1.006 -0.490 1.803 C4 PIM 4
51PIM C5 C5 C 0 1 Y N N 47.433 45.582 13.040 0.020 -0.011 0.998 C5 PIM 5
52PIM C6 C6 C 0 1 Y N N 46.808 45.066 14.317 0.008 -0.005 -0.481 C6 PIM 6
53PIM C7 C7 C 0 1 Y N N 47.337 43.903 14.904 1.174 0.290 -1.189 C7 PIM 7
54PIM C8 C8 C 0 1 Y N N 46.815 43.473 16.154 1.157 0.294 -2.568 C8 PIM 8
55PIM C9 C9 C 0 1 Y N N 45.850 44.256 16.778 -0.011 0.005 -3.250 C9 PIM 9
56PIM C10 C10 C 0 1 Y N N 45.288 45.370 16.159 -1.170 -0.288 -2.553 C10 PIM 10
57PIM C11 C11 C 0 1 Y N N 45.860 45.789 14.951 -1.165 -0.301 -1.174 C11 PIM 11
58PIM HN1 HN1 H 0 1 N N N 49.406 45.898 13.702 -1.797 0.885 1.558 HN1 PIM 12
59PIM H2 H2 H 0 1 N N N 49.850 46.656 11.104 -1.092 0.537 3.990 H2 PIM 13
60PIM H4 H4 H 0 1 N N N 45.832 45.703 11.545 1.930 -0.943 1.475 H4 PIM 14
61PIM H7 H7 H 0 1 N N N 48.140 43.342 14.397 2.087 0.516 -0.658 H7 PIM 15
62PIM H8 H8 H 0 1 N N N 47.155 42.540 16.635 2.058 0.523 -3.118 H8 PIM 16
63PIM H9 H9 H 0 1 N N N 45.520 43.985 17.795 -0.020 0.010 -4.330 H9 PIM 17
64PIM H10 H10 H 0 1 N N N 44.428 45.897 16.605 -2.080 -0.512 -3.091 H10 PIM 18
65PIM H11 H11 H 0 1 N N N 45.548 46.734 14.475 -2.070 -0.532 -0.631 H11 PIM 19
66#
67loop_
68_chem_comp_bond.comp_id
69_chem_comp_bond.atom_id_1
70_chem_comp_bond.atom_id_2
71_chem_comp_bond.value_order
72_chem_comp_bond.pdbx_aromatic_flag
73_chem_comp_bond.pdbx_stereo_config
74_chem_comp_bond.pdbx_ordinal
75PIM N1 C2 SING Y N 1
76PIM N1 C5 SING Y N 2
77PIM N1 HN1 SING N N 3
78PIM C2 N3 DOUB Y N 4
79PIM C2 H2 SING N N 5
80PIM N3 C4 SING Y N 6
81PIM C4 C5 DOUB Y N 7
82PIM C4 H4 SING N N 8
83PIM C5 C6 SING Y N 9
84PIM C6 C7 DOUB Y N 10
85PIM C6 C11 SING Y N 11
86PIM C7 C8 SING Y N 12
87PIM C7 H7 SING N N 13
88PIM C8 C9 DOUB Y N 14
89PIM C8 H8 SING N N 15
90PIM C9 C10 SING Y N 16
91PIM C9 H9 SING N N 17
92PIM C10 C11 DOUB Y N 18
93PIM C10 H10 SING N N 19
94PIM C11 H11 SING N N 20
95#
96loop_
97_pdbx_chem_comp_descriptor.comp_id
98_pdbx_chem_comp_descriptor.type
99_pdbx_chem_comp_descriptor.program
100_pdbx_chem_comp_descriptor.program_version
101_pdbx_chem_comp_descriptor.descriptor
102PIM SMILES ACDLabs 10.04 "n2cc(c1ccccc1)nc2"
103PIM SMILES_CANONICAL CACTVS 3.341 "[nH]1cncc1c2ccccc2"
104PIM SMILES CACTVS 3.341 "[nH]1cncc1c2ccccc2"
105PIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cnc[nH]2"
106PIM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cnc[nH]2"
107PIM InChI InChI 1.03 "InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)"
108PIM InChIKey InChI 1.03 XHLKOHSAWQPOFO-UHFFFAOYSA-N
109#
110loop_
111_pdbx_chem_comp_identifier.comp_id
112_pdbx_chem_comp_identifier.type
113_pdbx_chem_comp_identifier.program
114_pdbx_chem_comp_identifier.program_version
115_pdbx_chem_comp_identifier.identifier
116PIM "SYSTEMATIC NAME" ACDLabs 10.04 5-phenyl-1H-imidazole
117PIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-phenyl-3H-imidazole
118#
119loop_
120_pdbx_chem_comp_audit.comp_id
121_pdbx_chem_comp_audit.action_type
122_pdbx_chem_comp_audit.date
123_pdbx_chem_comp_audit.processing_site
124PIM "Create component" 1999-07-08 RCSB
125PIM "Modify aromatic_flag" 2011-06-04 RCSB
126PIM "Modify descriptor" 2011-06-04 RCSB
127#