data_PIY # _chem_comp.id PIY _chem_comp.name 2-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 PIY _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 3NC7 _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 PIY N1 N1 N 0 1 Y N N 28.553 -17.966 -14.777 -1.814 1.077 0.001 N1 PIY 1 PIY C2 C2 C 0 1 Y N N 27.376 -18.030 -15.444 -1.008 -0.023 0.001 C2 PIY 2 PIY N3 N3 N 0 1 Y N N 26.526 -18.829 -14.767 -1.770 -1.094 -0.000 N3 PIY 3 PIY C4 C4 C 0 1 Y N N 28.443 -18.726 -13.673 -3.107 0.627 0.000 C4 PIY 4 PIY C5 C5 C 0 1 Y N N 27.173 -19.268 -13.671 -3.055 -0.721 -0.001 C5 PIY 5 PIY C6 C6 C 0 1 Y N N 27.066 -17.332 -16.723 0.471 -0.013 0.001 C6 PIY 6 PIY C7 C7 C 0 1 Y N N 28.107 -16.872 -17.538 1.180 -1.215 0.000 C7 PIY 7 PIY C8 C8 C 0 1 Y N N 27.807 -16.223 -18.737 2.559 -1.198 -0.000 C8 PIY 8 PIY C9 C9 C 0 1 Y N N 26.475 -16.032 -19.119 3.240 0.006 0.001 C9 PIY 9 PIY C10 C10 C 0 1 Y N N 25.437 -16.490 -18.308 2.543 1.201 0.002 C10 PIY 10 PIY C11 C11 C 0 1 Y N N 25.736 -17.141 -17.110 1.163 1.199 -0.004 C11 PIY 11 PIY H4 H4 H 0 1 N N N 29.207 -18.883 -12.926 -3.999 1.235 0.004 H4 PIY 12 PIY H5 H5 H 0 1 N N N 26.768 -19.930 -12.920 -3.906 -1.386 -0.002 H5 PIY 13 PIY H7 H7 H 0 1 N N N 29.135 -17.018 -17.241 0.650 -2.156 0.001 H7 PIY 14 PIY H8 H8 H 0 1 N N N 28.605 -15.867 -19.371 3.109 -2.128 -0.000 H8 PIY 15 PIY H9 H9 H 0 1 N N N 26.249 -15.527 -20.047 4.320 0.014 0.001 H9 PIY 16 PIY H10 H10 H 0 1 N N N 24.409 -16.342 -18.605 3.080 2.138 0.003 H10 PIY 17 PIY H11 H11 H 0 1 N N N 24.936 -17.499 -16.479 0.620 2.132 -0.004 H11 PIY 18 PIY HN1 HN1 H 0 1 N N N 29.360 -17.446 -15.056 -1.527 2.004 0.005 HN1 PIY 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 PIY C2 N1 SING Y N 1 PIY N1 C4 SING Y N 2 PIY C6 C2 SING Y N 3 PIY C2 N3 DOUB Y N 4 PIY N3 C5 SING Y N 5 PIY C4 C5 DOUB Y N 6 PIY C4 H4 SING N N 7 PIY C5 H5 SING N N 8 PIY C7 C6 DOUB Y N 9 PIY C11 C6 SING Y N 10 PIY C8 C7 SING Y N 11 PIY C7 H7 SING N N 12 PIY C9 C8 DOUB Y N 13 PIY C8 H8 SING N N 14 PIY C9 C10 SING Y N 15 PIY C9 H9 SING N N 16 PIY C10 C11 DOUB Y N 17 PIY C10 H10 SING N N 18 PIY C11 H11 SING N N 19 PIY N1 HN1 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 PIY SMILES ACDLabs 12.01 n1ccnc1c2ccccc2 PIY SMILES_CANONICAL CACTVS 3.370 "[nH]1ccnc1c2ccccc2" PIY SMILES CACTVS 3.370 "[nH]1ccnc1c2ccccc2" PIY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2[nH]ccn2" PIY SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2[nH]ccn2" PIY InChI InChI 1.03 "InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)" PIY InChIKey InChI 1.03 ZCUJYXPAKHMBAZ-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 PIY "SYSTEMATIC NAME" ACDLabs 12.01 2-phenyl-1H-imidazole PIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 2-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 PIY "Create component" 2010-06-08 RCSB PIY "Modify aromatic_flag" 2011-06-04 RCSB PIY "Modify descriptor" 2011-06-04 RCSB #