data_PIW # _chem_comp.id PIW _chem_comp.name 1-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 2010-06-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _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 PIW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NC6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 PIW N1 N1 N 0 1 Y N N 37.204 6.498 25.344 0.973 -0.003 -0.001 N1 PIW 1 PIW C2 C2 C 0 1 Y N N 36.029 6.711 24.721 1.780 1.089 0.002 C2 PIW 2 PIW N3 N3 N 0 1 Y N N 36.077 5.917 23.616 3.022 0.688 0.001 N3 PIW 3 PIW C4 C4 C 0 1 Y N N 37.271 5.240 23.625 3.056 -0.653 -0.003 C4 PIW 4 PIW C5 C5 C 0 1 Y N N 37.998 5.604 24.742 1.788 -1.106 0.001 C5 PIW 5 PIW C6 C6 C 0 1 Y N N 37.537 7.067 26.531 -0.430 -0.003 -0.001 C6 PIW 6 PIW C7 C7 C 0 1 Y N N 36.711 6.929 27.670 -1.125 -1.205 0.001 C7 PIW 7 PIW C8 C8 C 0 1 Y N N 37.018 7.473 28.919 -2.507 -1.202 0.002 C8 PIW 8 PIW C9 C9 C 0 1 Y N N 38.195 8.182 29.108 -3.197 -0.003 -0.001 C9 PIW 9 PIW C10 C10 C 0 1 Y N N 39.051 8.325 28.025 -2.507 1.195 -0.004 C10 PIW 10 PIW C11 C11 C 0 1 Y N N 38.724 7.782 26.768 -1.125 1.198 0.003 C11 PIW 11 PIW H2 H2 H 0 1 N N N 35.227 7.366 25.029 1.450 2.117 0.005 H2 PIW 12 PIW H4 H4 H 0 1 N N N 37.592 4.532 22.875 3.946 -1.264 -0.005 H4 PIW 13 PIW H5 H5 H 0 1 N N N 38.971 5.253 25.054 1.473 -2.139 -0.001 H5 PIW 14 PIW H7 H7 H 0 1 N N N 35.791 6.372 27.569 -0.587 -2.141 0.003 H7 PIW 15 PIW H8 H8 H 0 1 N N N 36.334 7.341 29.744 -3.048 -2.136 0.004 H8 PIW 16 PIW H9 H9 H 0 1 N N N 38.438 8.610 30.069 -4.277 -0.003 -0.001 H9 PIW 17 PIW H10 H10 H 0 1 N N N 39.981 8.860 28.148 -3.048 2.129 -0.006 H10 PIW 18 PIW H11 H11 H 0 1 N N N 39.415 7.921 25.950 -0.587 2.134 0.005 H11 PIW 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 PIW C2 N1 SING Y N 1 PIW C5 N1 SING Y N 2 PIW N1 C6 SING Y N 3 PIW N3 C2 DOUB Y N 4 PIW C2 H2 SING N N 5 PIW N3 C4 SING Y N 6 PIW C4 C5 DOUB Y N 7 PIW C4 H4 SING N N 8 PIW C5 H5 SING N N 9 PIW C6 C11 DOUB Y N 10 PIW C6 C7 SING Y N 11 PIW C7 C8 DOUB Y N 12 PIW C7 H7 SING N N 13 PIW C8 C9 SING Y N 14 PIW C8 H8 SING N N 15 PIW C10 C9 DOUB Y N 16 PIW C9 H9 SING N N 17 PIW C11 C10 SING Y N 18 PIW C10 H10 SING N N 19 PIW C11 H11 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 PIW SMILES ACDLabs 12.01 "n2ccn(c1ccccc1)c2" PIW SMILES_CANONICAL CACTVS 3.370 "c1ccc(cc1)n2ccnc2" PIW SMILES CACTVS 3.370 "c1ccc(cc1)n2ccnc2" PIW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)n2ccnc2" PIW SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)n2ccnc2" PIW InChI InChI 1.03 "InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H" PIW InChIKey InChI 1.03 SEULWJSKCVACTH-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 PIW "SYSTEMATIC NAME" ACDLabs 12.01 1-phenyl-1H-imidazole PIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 1-phenylimidazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PIW "Create component" 2010-06-08 RCSB PIW "Modify aromatic_flag" 2011-06-04 RCSB PIW "Modify descriptor" 2011-06-04 RCSB #