data_231 # _chem_comp.id 231 _chem_comp.name 4-PHENYL-1H-IMIDAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-03 _chem_comp.pdbx_modified_date 2017-03-10 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 144.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 231 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 231 CAI CAI C 0 1 Y N N 24.962 60.203 -1.617 -3.033 0.715 0.002 CAI 231 1 231 NAJ NAJ N 0 1 Y N N 23.677 60.557 -1.462 -3.083 -0.636 -0.001 NAJ 231 2 231 CAK CAK C 0 1 Y N N 23.031 59.500 -0.895 -1.794 -1.092 -0.002 CAK 231 3 231 NAH NAH N 0 1 Y N N 25.131 58.937 -1.163 -1.786 1.094 0.002 NAH 231 4 231 CAG CAG C 0 1 Y N N 23.922 58.490 -0.722 -0.992 0.004 -0.001 CAG 231 5 231 CAD CAD C 0 1 Y N N 23.644 57.222 -0.194 0.492 0.002 -0.002 CAD 231 6 231 CAB CAB C 0 1 Y N N 22.346 56.893 0.214 1.193 1.207 -0.000 CAB 231 7 231 CAF CAF C 0 1 Y N N 24.657 56.267 -0.063 1.190 -1.204 0.002 CAF 231 8 231 CAE CAE C 0 1 Y N N 24.373 55.013 0.475 2.570 -1.200 0.002 CAE 231 9 231 CAC CAC C 0 1 Y N N 23.079 54.689 0.890 3.260 -0.001 -0.002 CAC 231 10 231 CAA CAA C 0 1 Y N N 22.070 55.638 0.755 2.573 1.199 -0.000 CAA 231 11 231 HAI HAI H 0 1 N N N 25.737 60.827 -2.036 -3.889 1.374 -0.001 HAI 231 12 231 HNAJ HNAJ H 0 0 N N N 23.269 61.434 -1.716 -3.885 -1.181 -0.001 HNAJ 231 13 231 HAK HAK H 0 1 N N N 21.985 59.470 -0.628 -1.476 -2.125 -0.004 HAK 231 14 231 HAB HAB H 0 1 N N N 21.552 57.617 0.109 0.657 2.144 0.001 HAB 231 15 231 HAF HAF H 0 1 N N N 25.662 56.502 -0.380 0.652 -2.141 0.005 HAF 231 16 231 HAE HAE H 0 1 N N N 25.163 54.283 0.572 3.112 -2.134 0.005 HAE 231 17 231 HAC HAC H 0 1 N N N 22.865 53.717 1.309 4.340 -0.003 -0.001 HAC 231 18 231 HAA HAA H 0 1 N N N 21.065 55.400 1.072 3.117 2.132 0.001 HAA 231 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 231 CAI NAJ SING Y N 1 231 CAI NAH DOUB Y N 2 231 CAI HAI SING N N 3 231 NAJ CAK SING Y N 4 231 NAJ HNAJ SING N N 5 231 CAK CAG DOUB Y N 6 231 CAK HAK SING N N 7 231 NAH CAG SING Y N 8 231 CAG CAD SING Y N 9 231 CAD CAB DOUB Y N 10 231 CAD CAF SING Y N 11 231 CAB CAA SING Y N 12 231 CAB HAB SING N N 13 231 CAF CAE DOUB Y N 14 231 CAF HAF SING N N 15 231 CAE CAC SING Y N 16 231 CAE HAE SING N N 17 231 CAC CAA DOUB Y N 18 231 CAC HAC SING N N 19 231 CAA HAA SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 231 SMILES ACDLabs 10.04 "n2c(c1ccccc1)cnc2" 231 SMILES_CANONICAL CACTVS 3.341 "[nH]1cnc(c1)c2ccccc2" 231 SMILES CACTVS 3.341 "[nH]1cnc(c1)c2ccccc2" 231 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c[nH]cn2" 231 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c[nH]cn2" 231 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)" 231 InChIKey InChI 1.03 XHLKOHSAWQPOFO-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 231 "SYSTEMATIC NAME" ACDLabs 10.04 4-phenyl-1H-imidazole 231 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-phenyl-1H-imidazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 231 "Create component" 2007-05-03 PDBJ 231 "Modify aromatic_flag" 2011-06-04 RCSB 231 "Modify descriptor" 2011-06-04 RCSB 231 "Initial release" 2017-03-15 RCSB #