data_IY5 # _chem_comp.id IY5 _chem_comp.name "8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-27 _chem_comp.pdbx_modified_date 2016-04-08 _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 306.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IY5 _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 4UI8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IY5 CAN CAN C 0 1 Y N N -55.165 -43.463 19.592 -1.200 -1.012 0.008 CAN IY5 1 IY5 CAO CAO C 0 1 Y N N -54.895 -43.393 20.960 -2.572 -1.159 0.008 CAO IY5 2 IY5 CAP CAP C 0 1 Y N N -53.780 -42.710 21.474 -3.390 -0.043 0.001 CAP IY5 3 IY5 CAS CAS C 0 1 N N N -53.508 -42.635 22.893 -4.887 -0.211 0.001 CAS IY5 4 IY5 FAU FAU F 0 1 N N N -54.131 -43.607 23.588 -5.352 -0.256 1.320 FAU IY5 5 IY5 FAV FAV F 0 1 N N N -53.899 -41.413 23.456 -5.478 0.868 -0.665 FAV IY5 6 IY5 FAT FAT F 0 1 N N N -52.206 -42.771 23.100 -5.223 -1.402 -0.652 FAT IY5 7 IY5 CAQ CAQ C 0 1 Y N N -52.937 -42.087 20.544 -2.839 1.226 -0.005 CAQ IY5 8 IY5 CAR CAR C 0 1 Y N N -53.199 -42.155 19.186 -1.469 1.387 -0.004 CAR IY5 9 IY5 CAM CAM C 0 1 Y N N -54.334 -42.827 18.673 -0.638 0.266 0.002 CAM IY5 10 IY5 CAI CAI C 0 1 N N N -54.581 -42.916 17.280 0.831 0.431 0.002 CAI IY5 11 IY5 NAH NAH N 0 1 N N N -55.497 -43.792 16.781 1.579 -0.642 0.007 NAH IY5 12 IY5 CAG CAG C 0 1 Y N N -55.730 -43.889 15.453 2.925 -0.567 0.007 CAG IY5 13 IY5 CAB CAB C 0 1 Y N N -56.691 -44.795 14.962 3.723 -1.721 0.014 CAB IY5 14 IY5 OAA OAA O 0 1 N N N -57.384 -45.511 15.868 3.146 -2.951 0.019 OAA IY5 15 IY5 CAC CAC C 0 1 Y N N -56.933 -44.947 13.598 5.098 -1.598 0.014 CAC IY5 16 IY5 CAD CAD C 0 1 Y N N -56.197 -44.176 12.705 5.700 -0.347 0.009 CAD IY5 17 IY5 CAE CAE C 0 1 Y N N -55.246 -43.262 13.175 4.935 0.800 0.003 CAE IY5 18 IY5 CAF CAF C 0 1 Y N N -55.001 -43.111 14.532 3.545 0.702 0.002 CAF IY5 19 IY5 CAK CAK C 0 1 N N N -54.039 -42.187 15.014 2.685 1.895 -0.004 CAK IY5 20 IY5 OAL OAL O 0 1 N N N -53.385 -41.437 14.298 3.159 3.016 -0.010 OAL IY5 21 IY5 NAJ NAJ N 0 1 N N N -53.842 -42.100 16.378 1.345 1.699 -0.009 NAJ IY5 22 IY5 HAN HAN H 0 1 N N N -56.025 -44.015 19.244 -0.562 -1.884 0.017 HAN IY5 23 IY5 HAO HAO H 0 1 N N N -55.568 -43.882 21.649 -3.008 -2.147 0.012 HAO IY5 24 IY5 HAQ HAQ H 0 1 N N N -52.070 -41.546 20.892 -3.484 2.093 -0.010 HAQ IY5 25 IY5 HAR HAR H 0 1 N N N -52.516 -41.681 18.497 -1.041 2.378 -0.009 HAR IY5 26 IY5 HAJ HAJ H 0 1 N N N -53.169 -41.453 16.738 0.747 2.462 -0.018 HAJ IY5 27 IY5 HAA HAA H 0 1 N N N -57.997 -46.082 15.420 2.980 -3.312 -0.863 HAA IY5 28 IY5 HAC HAC H 0 1 N N N -57.675 -45.647 13.243 5.714 -2.486 0.019 HAC IY5 29 IY5 HAD HAD H 0 1 N N N -56.360 -44.283 11.643 6.777 -0.271 0.009 HAD IY5 30 IY5 HAE HAE H 0 1 N N N -54.692 -42.663 12.467 5.411 1.769 -0.001 HAE IY5 31 # 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 IY5 CAN CAO SING Y N 1 IY5 CAN CAM DOUB Y N 2 IY5 CAO CAP DOUB Y N 3 IY5 CAP CAS SING N N 4 IY5 CAP CAQ SING Y N 5 IY5 CAS FAU SING N N 6 IY5 CAS FAV SING N N 7 IY5 CAS FAT SING N N 8 IY5 CAQ CAR DOUB Y N 9 IY5 CAR CAM SING Y N 10 IY5 CAM CAI SING N N 11 IY5 CAI NAH DOUB N N 12 IY5 CAI NAJ SING N N 13 IY5 NAH CAG SING N N 14 IY5 CAG CAB SING Y N 15 IY5 CAG CAF DOUB Y N 16 IY5 CAB OAA SING N N 17 IY5 CAB CAC DOUB Y N 18 IY5 CAC CAD SING Y N 19 IY5 CAD CAE DOUB Y N 20 IY5 CAE CAF SING Y N 21 IY5 CAF CAK SING N N 22 IY5 CAK OAL DOUB N N 23 IY5 CAK NAJ SING N N 24 IY5 CAN HAN SING N N 25 IY5 CAO HAO SING N N 26 IY5 CAQ HAQ SING N N 27 IY5 CAR HAR SING N N 28 IY5 NAJ HAJ SING N N 29 IY5 OAA HAA SING N N 30 IY5 CAC HAC SING N N 31 IY5 CAD HAD SING N N 32 IY5 CAE HAE SING N N 33 # 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 IY5 InChI InChI 1.03 "InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)" IY5 InChIKey InChI 1.03 ZZCRCAHSCCNAPB-UHFFFAOYSA-N IY5 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F" IY5 SMILES CACTVS 3.385 "Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F" IY5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F)F" IY5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F)F" # 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 IY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-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 IY5 "Create component" 2015-03-27 EBI IY5 "Initial release" 2016-04-13 RCSB #