data_BJ4 # _chem_comp.id BJ4 _chem_comp.name "8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 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 266.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJ4 _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 4UI5 _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 BJ4 CAA CAA C 0 1 N N N -41.779 -15.902 13.842 3.251 3.483 -0.001 CAA BJ4 1 BJ4 OAB OAB O 0 1 N N N -41.100 -14.696 13.366 2.221 2.492 -0.005 OAB BJ4 2 BJ4 CAC CAC C 0 1 Y N N -40.419 -14.008 14.360 2.616 1.192 -0.002 CAC BJ4 3 BJ4 CAD CAD C 0 1 Y N N -40.508 -14.261 15.724 3.960 0.873 0.004 CAD BJ4 4 BJ4 CAE CAE C 0 1 Y N N -39.770 -13.511 16.635 4.376 -0.451 0.007 CAE BJ4 5 BJ4 CAF CAF C 0 1 Y N N -38.942 -12.483 16.160 3.456 -1.476 0.003 CAF BJ4 6 BJ4 CAG CAG C 0 1 Y N N -38.835 -12.230 14.810 2.093 -1.181 -0.003 CAG BJ4 7 BJ4 CAH CAH C 0 1 Y N N -39.578 -12.995 13.894 1.661 0.164 0.000 CAH BJ4 8 BJ4 NAI NAI N 0 1 N N N -39.538 -12.745 12.580 0.340 0.431 -0.000 NAI BJ4 9 BJ4 CAJ CAJ C 0 1 N N N -38.759 -11.782 12.074 -0.554 -0.524 0.002 CAJ BJ4 10 BJ4 NAK NAK N 0 1 N N N -37.951 -11.030 12.960 -0.226 -1.853 0.006 NAK BJ4 11 BJ4 CAL CAL C 0 1 N N N -37.962 -11.244 14.315 1.072 -2.238 -0.008 CAL BJ4 12 BJ4 OAM OAM O 0 1 N N N -37.210 -10.583 15.032 1.381 -3.416 -0.006 OAM BJ4 13 BJ4 CAN CAN C 0 1 Y N N -38.746 -11.514 10.687 -1.984 -0.151 0.002 CAN BJ4 14 BJ4 CAO CAO C 0 1 Y N N -38.218 -10.311 10.163 -2.358 1.194 -0.001 CAO BJ4 15 BJ4 CAP CAP C 0 1 Y N N -38.245 -10.034 8.786 -3.694 1.535 -0.002 CAP BJ4 16 BJ4 CAQ CAQ C 0 1 Y N N -38.852 -10.934 7.915 -4.664 0.548 0.001 CAQ BJ4 17 BJ4 CAR CAR C 0 1 N N N -38.894 -10.670 6.517 -6.122 0.928 0.000 CAR BJ4 18 BJ4 CAS CAS C 0 1 Y N N -39.441 -12.093 8.440 -4.300 -0.787 0.004 CAS BJ4 19 BJ4 CAT CAT C 0 1 Y N N -39.380 -12.384 9.800 -2.967 -1.142 -0.001 CAT BJ4 20 BJ4 HAA HAA H 0 1 N N N -42.293 -16.390 13.001 3.865 3.365 0.892 HAA BJ4 21 BJ4 HAAA HAAA H 0 0 N N N -41.039 -16.594 14.270 3.873 3.363 -0.888 HAAA BJ4 22 BJ4 HAAB HAAB H 0 0 N N N -42.515 -15.628 14.613 2.801 4.475 -0.004 HAAB BJ4 23 BJ4 HAD HAD H 0 1 N N N -41.156 -15.048 16.080 4.695 1.664 0.007 HAD BJ4 24 BJ4 HAE HAE H 0 1 N N N -39.834 -13.718 17.693 5.431 -0.680 0.012 HAE BJ4 25 BJ4 HAF HAF H 0 1 N N N -38.382 -11.883 16.861 3.788 -2.504 0.004 HAF BJ4 26 BJ4 HNAK HNAK H 0 0 N N N -37.353 -10.320 12.587 -0.928 -2.523 0.008 HNAK BJ4 27 BJ4 HAO HAO H 0 1 N N N -37.784 -9.588 10.838 -1.602 1.965 -0.003 HAO BJ4 28 BJ4 HAP HAP H 0 1 N N N -37.797 -9.128 8.405 -3.985 2.575 -0.003 HAP BJ4 29 BJ4 HAR HAR H 0 1 N N N -38.006 -11.104 6.035 -6.473 1.017 -1.028 HAR BJ4 30 BJ4 HARA HARA H 0 0 N N N -39.801 -11.119 6.086 -6.698 0.160 0.516 HARA BJ4 31 BJ4 HARB HARB H 0 0 N N N -38.908 -9.583 6.350 -6.249 1.882 0.512 HARB BJ4 32 BJ4 HAS HAS H 0 1 N N N -39.952 -12.774 7.776 -5.062 -1.553 0.006 HAS BJ4 33 BJ4 HAT HAT H 0 1 N N N -39.828 -13.293 10.172 -2.684 -2.185 -0.004 HAT BJ4 34 # 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 BJ4 CAA OAB SING N N 1 BJ4 OAB CAC SING N N 2 BJ4 CAC CAD DOUB Y N 3 BJ4 CAC CAH SING Y N 4 BJ4 CAD CAE SING Y N 5 BJ4 CAE CAF DOUB Y N 6 BJ4 CAF CAG SING Y N 7 BJ4 CAG CAH DOUB Y N 8 BJ4 CAG CAL SING N N 9 BJ4 CAH NAI SING N N 10 BJ4 NAI CAJ DOUB N N 11 BJ4 CAJ NAK SING N N 12 BJ4 CAJ CAN SING N N 13 BJ4 NAK CAL SING N N 14 BJ4 CAL OAM DOUB N N 15 BJ4 CAN CAO DOUB Y N 16 BJ4 CAN CAT SING Y N 17 BJ4 CAO CAP SING Y N 18 BJ4 CAP CAQ DOUB Y N 19 BJ4 CAQ CAR SING N N 20 BJ4 CAQ CAS SING Y N 21 BJ4 CAS CAT DOUB Y N 22 BJ4 CAA HAA SING N N 23 BJ4 CAA HAAA SING N N 24 BJ4 CAA HAAB SING N N 25 BJ4 CAD HAD SING N N 26 BJ4 CAE HAE SING N N 27 BJ4 CAF HAF SING N N 28 BJ4 NAK HNAK SING N N 29 BJ4 CAO HAO SING N N 30 BJ4 CAP HAP SING N N 31 BJ4 CAR HAR SING N N 32 BJ4 CAR HARA SING N N 33 BJ4 CAR HARB SING N N 34 BJ4 CAS HAS SING N N 35 BJ4 CAT HAT SING N N 36 # 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 BJ4 InChI InChI 1.03 "InChI=1S/C16H14N2O2/c1-10-6-8-11(9-7-10)15-17-14-12(16(19)18-15)4-3-5-13(14)20-2/h3-9H,1-2H3,(H,17,18,19)" BJ4 InChIKey InChI 1.03 JKCKQJATUNERKN-UHFFFAOYSA-N BJ4 SMILES_CANONICAL CACTVS 3.385 "COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3" BJ4 SMILES CACTVS 3.385 "COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3" BJ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2" BJ4 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2" # 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 BJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-methoxy-2-(4-methylphenyl)-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 BJ4 "Create component" 2015-03-27 EBI BJ4 "Initial release" 2016-04-13 RCSB #