data_VT3 # _chem_comp.id VT3 _chem_comp.name "8-HYDROXY-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 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 252.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VT3 _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 4UI7 _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 VT3 CAD CAD C 0 1 Y N N -55.030 -43.675 19.569 -2.293 -1.178 0.009 CAD VT3 1 VT3 CAC CAC C 0 1 Y N N -54.749 -43.588 20.946 -3.657 -1.389 0.008 CAC VT3 2 VT3 CAB CAB C 0 1 Y N N -53.626 -42.901 21.395 -4.526 -0.312 0.002 CAB VT3 3 VT3 CAA CAA C 0 1 N N N -53.336 -42.814 22.779 -6.014 -0.551 0.002 CAA VT3 4 VT3 CAG CAG C 0 1 Y N N -52.783 -42.318 20.469 -4.036 0.981 -0.004 CAG VT3 5 VT3 CAF CAF C 0 1 Y N N -53.051 -42.399 19.105 -2.675 1.206 -0.004 CAF VT3 6 VT3 CAE CAE C 0 1 Y N N -54.207 -43.055 18.629 -1.792 0.125 0.002 CAE VT3 7 VT3 CAH CAH C 0 1 N N N -54.445 -43.150 17.242 -0.332 0.359 0.002 CAH VT3 8 VT3 NAI NAI N 0 1 N N N -55.382 -43.987 16.736 0.465 -0.678 0.007 NAI VT3 9 VT3 CAJ CAJ C 0 1 Y N N -55.586 -44.105 15.411 1.806 -0.539 0.007 CAJ VT3 10 VT3 CAO CAO C 0 1 Y N N -56.542 -44.998 14.915 2.658 -1.654 0.014 CAO VT3 11 VT3 OAP OAP O 0 1 N N N -57.250 -45.731 15.826 2.139 -2.911 0.019 OAP VT3 12 VT3 CAN CAN C 0 1 Y N N -56.747 -45.146 13.562 4.026 -1.467 0.014 CAN VT3 13 VT3 CAM CAM C 0 1 Y N N -55.987 -44.400 12.667 4.567 -0.189 0.008 CAM VT3 14 VT3 CAL CAL C 0 1 Y N N -55.054 -43.480 13.156 3.750 0.920 0.002 CAL VT3 15 VT3 CAK CAK C 0 1 Y N N -54.845 -43.334 14.516 2.366 0.757 0.002 CAK VT3 16 VT3 CAQ CAQ C 0 1 N N N -53.918 -42.381 15.008 1.451 1.908 -0.004 CAQ VT3 17 VT3 OAR OAR O 0 1 N N N -53.267 -41.614 14.274 1.872 3.050 -0.010 OAR VT3 18 VT3 NAS NAS N 0 1 N N N -53.720 -42.310 16.364 0.122 1.650 -0.009 NAS VT3 19 VT3 HAD HAD H 0 1 N N N -55.895 -44.230 19.236 -1.615 -2.018 0.018 HAD VT3 20 VT3 HAC HAC H 0 1 N N N -55.410 -44.058 21.659 -4.046 -2.396 0.013 HAC VT3 21 VT3 HAA1 HAA1 H 0 0 N N N -52.710 -43.668 23.077 -6.374 -0.603 1.030 HAA1 VT3 22 VT3 HAA2 HAA2 H 0 0 N N N -52.799 -41.876 22.983 -6.513 0.268 -0.517 HAA2 VT3 23 VT3 HAA3 HAA3 H 0 0 N N N -54.275 -42.830 23.352 -6.232 -1.490 -0.507 HAA3 VT3 24 VT3 HAG HAG H 0 1 N N N -51.903 -41.792 20.808 -4.720 1.817 -0.009 HAG VT3 25 VT3 HAF HAF H 0 1 N N N -52.364 -41.953 18.401 -2.293 2.217 -0.008 HAF VT3 26 VT3 HAS HAS H 0 1 N N N -53.058 -41.659 16.735 -0.512 2.384 -0.017 HAS VT3 27 VT3 HAP HAP H 0 1 N N N -57.863 -46.296 15.371 1.990 -3.278 -0.863 HAP VT3 28 VT3 HAN HAN H 0 1 N N N -57.493 -45.837 13.198 4.682 -2.325 0.019 HAN VT3 29 VT3 HAM HAM H 0 1 N N N -56.116 -44.530 11.603 5.640 -0.062 0.008 HAM VT3 30 VT3 HAL HAL H 0 1 N N N -54.489 -42.875 12.462 4.180 1.911 -0.002 HAL VT3 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 VT3 CAD CAC SING Y N 1 VT3 CAD CAE DOUB Y N 2 VT3 CAC CAB DOUB Y N 3 VT3 CAB CAA SING N N 4 VT3 CAB CAG SING Y N 5 VT3 CAG CAF DOUB Y N 6 VT3 CAF CAE SING Y N 7 VT3 CAE CAH SING N N 8 VT3 CAH NAI DOUB N N 9 VT3 CAH NAS SING N N 10 VT3 NAI CAJ SING N N 11 VT3 CAJ CAO SING Y N 12 VT3 CAJ CAK DOUB Y N 13 VT3 CAO OAP SING N N 14 VT3 CAO CAN DOUB Y N 15 VT3 CAN CAM SING Y N 16 VT3 CAM CAL DOUB Y N 17 VT3 CAL CAK SING Y N 18 VT3 CAK CAQ SING N N 19 VT3 CAQ OAR DOUB N N 20 VT3 CAQ NAS SING N N 21 VT3 CAD HAD SING N N 22 VT3 CAC HAC SING N N 23 VT3 CAA HAA1 SING N N 24 VT3 CAA HAA2 SING N N 25 VT3 CAA HAA3 SING N N 26 VT3 CAG HAG SING N N 27 VT3 CAF HAF SING N N 28 VT3 NAS HAS SING N N 29 VT3 OAP HAP SING N N 30 VT3 CAN HAN SING N N 31 VT3 CAM HAM SING N N 32 VT3 CAL HAL 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 VT3 InChI InChI 1.03 "InChI=1S/C15H12N2O2/c1-9-5-7-10(8-6-9)14-16-13-11(15(19)17-14)3-2-4-12(13)18/h2-8,18H,1H3,(H,16,17,19)" VT3 InChIKey InChI 1.03 MCCQXQRJNJXHRG-UHFFFAOYSA-N VT3 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2" VT3 SMILES CACTVS 3.385 "Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2" VT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3c(cccc3O)C(=O)N2" VT3 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3c(cccc3O)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 VT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-methylphenyl)-8-oxidanyl-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 VT3 "Create component" 2015-03-27 EBI VT3 "Initial release" 2016-04-13 RCSB #