data_27F # _chem_comp.id 27F _chem_comp.name "4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-20 _chem_comp.pdbx_modified_date 2014-09-05 _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 247.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27F _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 4BU8 _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 27F CAB CAB C 0 1 N N N 8.596 41.920 15.069 2.027 -1.609 0.002 CAB 27F 1 27F OAA OAA O 0 1 N N N 7.954 41.147 14.324 2.529 -2.718 -0.001 OAA 27F 2 27F CAK CAK C 0 1 Y N N 9.524 42.853 14.569 2.858 -0.396 0.000 CAK 27F 3 27F CAJ CAJ C 0 1 Y N N 9.808 43.016 13.200 4.250 -0.459 -0.005 CAJ 27F 4 27F CAI CAI C 0 1 Y N N 10.768 43.953 12.772 4.983 0.708 -0.007 CAI 27F 5 27F CAH CAH C 0 1 Y N N 11.493 44.705 13.708 4.347 1.943 -0.003 CAH 27F 6 27F CAG CAG C 0 1 Y N N 11.231 44.558 15.078 2.973 2.028 0.003 CAG 27F 7 27F CAF CAF C 0 1 Y N N 10.252 43.631 15.489 2.207 0.859 0.004 CAF 27F 8 27F CAD CAD C 0 1 N N N 9.080 42.652 17.276 0.138 -0.191 0.003 CAD 27F 9 27F CAL CAL C 0 1 Y N N 8.833 42.591 18.656 -1.334 -0.063 0.002 CAL 27F 10 27F CAQ CAQ C 0 1 Y N N 9.570 43.364 19.540 -2.135 -1.207 0.003 CAQ 27F 11 27F CAP CAP C 0 1 Y N N 9.338 43.303 20.914 -3.506 -1.088 0.001 CAP 27F 12 27F CAO CAO C 0 1 Y N N 8.372 42.451 21.398 -4.097 0.178 -0.002 CAO 27F 13 27F CAR CAR C 0 1 N N N 8.213 42.381 22.671 -5.524 0.302 -0.004 CAR 27F 14 27F NAS NAS N 0 1 N N N 8.098 42.328 23.810 -6.655 0.401 -0.005 NAS 27F 15 27F CAN CAN C 0 1 Y N N 7.645 41.647 20.537 -3.296 1.323 -0.003 CAN 27F 16 27F N N N 0 1 N N N 8.366 41.864 16.430 0.684 -1.446 0.001 N 27F 17 27F CAM CAM C 0 1 Y N N 7.855 41.719 19.172 -1.925 1.203 0.005 CAM 27F 18 27F N1 N1 N 0 1 N N N 9.998 43.525 16.788 0.859 0.900 0.008 N1 27F 19 27F H H H 0 1 N N N 7.672 41.242 16.793 0.104 -2.224 -0.003 H 27F 20 27F HAJ HAJ H 0 1 N N N 9.284 42.416 12.470 4.751 -1.416 -0.008 HAJ 27F 21 27F HAI HAI H 0 1 N N N 10.947 44.094 11.716 6.062 0.662 -0.011 HAI 27F 22 27F HAH HAH H 0 1 N N N 12.252 45.397 13.374 4.937 2.847 -0.004 HAH 27F 23 27F HAG HAG H 0 1 N N N 11.771 45.145 15.806 2.490 2.994 0.006 HAG 27F 24 27F HAM HAM H 0 1 N N N 7.269 41.107 18.502 -1.305 2.088 0.009 HAM 27F 25 27F HAQ HAQ H 0 1 N N N 10.336 44.024 19.159 -1.678 -2.186 0.005 HAQ 27F 26 27F HAN HAN H 0 1 N N N 6.911 40.961 20.933 -3.753 2.302 -0.005 HAN 27F 27 27F HAP HAP H 0 1 N N N 9.911 43.919 21.592 -4.125 -1.973 0.001 HAP 27F 28 # 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 27F CAB OAA DOUB N N 1 27F CAB CAK SING N N 2 27F CAB N SING N N 3 27F CAK CAJ SING Y N 4 27F CAK CAF DOUB Y N 5 27F CAJ CAI DOUB Y N 6 27F CAI CAH SING Y N 7 27F CAH CAG DOUB Y N 8 27F CAG CAF SING Y N 9 27F CAF N1 SING N N 10 27F CAD CAL SING N N 11 27F CAD N SING N N 12 27F CAD N1 DOUB N N 13 27F CAL CAM DOUB Y N 14 27F CAL CAQ SING Y N 15 27F CAM CAN SING Y N 16 27F CAN CAO DOUB Y N 17 27F CAO CAR SING N N 18 27F CAO CAP SING Y N 19 27F CAR NAS TRIP N N 20 27F CAP CAQ DOUB Y N 21 27F N H SING N N 22 27F CAJ HAJ SING N N 23 27F CAI HAI SING N N 24 27F CAH HAH SING N N 25 27F CAG HAG SING N N 26 27F CAM HAM SING N N 27 27F CAQ HAQ SING N N 28 27F CAN HAN SING N N 29 27F CAP HAP SING N N 30 # 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 27F SMILES ACDLabs 12.01 "N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3" 27F InChI InChI 1.03 "InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)" 27F InChIKey InChI 1.03 KINPFEIFSJMYNL-UHFFFAOYSA-N 27F SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N" 27F SMILES CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N" 27F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N" 27F SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#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 27F "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile" 27F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 27F "Create component" 2013-06-20 EBI 27F "Initial release" 2013-10-30 RCSB 27F "Modify descriptor" 2014-09-05 RCSB #