data_0OK # _chem_comp.id 0OK _chem_comp.name "3-phenylquinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-03 _chem_comp.pdbx_modified_date 2012-11-30 _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 222.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0OK _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 4EH2 _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 0OK CAG CAG C 0 1 Y N N 3.015 -1.575 18.025 -2.517 -0.547 -1.044 CAG 0OK 1 0OK CAC CAC C 0 1 Y N N 3.324 -2.031 16.743 -3.886 -0.730 -1.012 CAC 0OK 2 0OK CAB CAB C 0 1 Y N N 4.635 -1.964 16.266 -4.633 -0.195 0.022 CAB 0OK 3 0OK CAD CAD C 0 1 Y N N 5.646 -1.439 17.070 -4.012 0.525 1.026 CAD 0OK 4 0OK CAH CAH C 0 1 Y N N 5.342 -0.983 18.353 -2.644 0.712 1.000 CAH 0OK 5 0OK CAM CAM C 0 1 Y N N 4.027 -1.046 18.832 -1.891 0.176 -0.036 CAM 0OK 6 0OK NAQ NAQ N 0 1 N N N 3.771 -0.590 20.147 -0.503 0.359 -0.063 NAQ 0OK 7 0OK CAK CAK C 0 1 N N N 3.566 0.779 20.440 0.009 1.602 -0.268 CAK 0OK 8 0OK NAL NAL N 0 1 N N N 3.348 1.172 21.695 1.283 1.852 -0.306 NAL 0OK 9 0OK CAO CAO C 0 1 Y N N 3.313 0.302 22.732 2.205 0.871 -0.140 CAO 0OK 10 0OK CAI CAI C 0 1 Y N N 3.075 0.769 24.029 3.575 1.139 -0.181 CAI 0OK 11 0OK CAE CAE C 0 1 Y N N 3.029 -0.121 25.105 4.476 0.113 -0.008 CAE 0OK 12 0OK CAF CAF C 0 1 Y N N 3.225 -1.485 24.897 4.040 -1.189 0.207 CAF 0OK 13 0OK CAJ CAJ C 0 1 Y N N 3.455 -1.959 23.604 2.694 -1.478 0.251 CAJ 0OK 14 0OK CAP CAP C 0 1 Y N N 3.503 -1.070 22.518 1.765 -0.454 0.079 CAP 0OK 15 0OK CAN CAN C 0 1 N N N 3.736 -1.526 21.211 0.317 -0.702 0.121 CAN 0OK 16 0OK OAA OAA O 0 1 N N N 3.902 -2.727 20.976 -0.127 -1.819 0.311 OAA 0OK 17 0OK H1 H1 H 0 1 N N N 2.001 -1.630 18.392 -1.934 -0.968 -1.849 H1 0OK 18 0OK H2 H2 H 0 1 N N N 2.545 -2.438 16.116 -4.373 -1.291 -1.795 H2 0OK 19 0OK H3 H3 H 0 1 N N N 4.866 -2.319 15.273 -5.703 -0.339 0.044 H3 0OK 20 0OK H4 H4 H 0 1 N N N 6.660 -1.386 16.701 -4.598 0.941 1.832 H4 0OK 21 0OK H5 H5 H 0 1 N N N 6.124 -0.580 18.980 -2.160 1.274 1.785 H5 0OK 22 0OK H6 H6 H 0 1 N N N 3.586 1.508 19.644 -0.678 2.424 -0.406 H6 0OK 23 0OK H7 H7 H 0 1 N N N 2.926 1.825 24.200 3.926 2.147 -0.348 H7 0OK 24 0OK H8 H8 H 0 1 N N N 2.841 0.250 26.102 5.535 0.322 -0.040 H8 0OK 25 0OK H9 H9 H 0 1 N N N 3.199 -2.171 25.731 4.763 -1.980 0.340 H9 0OK 26 0OK H10 H10 H 0 1 N N N 3.597 -3.017 23.438 2.361 -2.492 0.417 H10 0OK 27 # 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 0OK CAB CAC DOUB Y N 1 0OK CAB CAD SING Y N 2 0OK CAC CAG SING Y N 3 0OK CAD CAH DOUB Y N 4 0OK CAG CAM DOUB Y N 5 0OK CAH CAM SING Y N 6 0OK CAM NAQ SING N N 7 0OK NAQ CAK SING N N 8 0OK NAQ CAN SING N N 9 0OK CAK NAL DOUB N N 10 0OK OAA CAN DOUB N N 11 0OK CAN CAP SING N N 12 0OK NAL CAO SING N N 13 0OK CAP CAO DOUB Y N 14 0OK CAP CAJ SING Y N 15 0OK CAO CAI SING Y N 16 0OK CAJ CAF DOUB Y N 17 0OK CAI CAE DOUB Y N 18 0OK CAF CAE SING Y N 19 0OK CAG H1 SING N N 20 0OK CAC H2 SING N N 21 0OK CAB H3 SING N N 22 0OK CAD H4 SING N N 23 0OK CAH H5 SING N N 24 0OK CAK H6 SING N N 25 0OK CAI H7 SING N N 26 0OK CAE H8 SING N N 27 0OK CAF H9 SING N N 28 0OK CAJ H10 SING N N 29 # 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 0OK SMILES ACDLabs 12.01 O=C1c3ccccc3N=CN1c2ccccc2 0OK InChI InChI 1.03 "InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H" 0OK InChIKey InChI 1.03 WAIHFZPSLVDBRV-UHFFFAOYSA-N 0OK SMILES_CANONICAL CACTVS 3.370 "O=C1N(C=Nc2ccccc12)c3ccccc3" 0OK SMILES CACTVS 3.370 "O=C1N(C=Nc2ccccc12)c3ccccc3" 0OK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2C=Nc3ccccc3C2=O" 0OK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2C=Nc3ccccc3C2=O" # 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 0OK "SYSTEMATIC NAME" ACDLabs 12.01 "3-phenylquinazolin-4(3H)-one" 0OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-phenylquinazolin-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0OK "Create component" 2012-04-03 RCSB 0OK "Initial release" 2012-11-30 RCSB #