data_W2E # _chem_comp.id W2E _chem_comp.name "METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N2 O3" _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 280.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W2E _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 4BUI _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 W2E CAA CAA C 0 1 N N N -6.061 -43.024 23.653 6.987 0.493 -0.004 CAA W2E 1 W2E OAB OAB O 0 1 N N N -7.164 -42.147 23.429 5.551 0.713 -0.004 OAB W2E 2 W2E CAC CAC C 0 1 N N N -8.251 -42.878 22.866 4.766 -0.381 -0.001 CAC W2E 3 W2E OAD OAD O 0 1 N N N -8.802 -43.705 23.576 5.266 -1.488 0.002 OAD W2E 4 W2E CAE CAE C 0 1 Y N N -8.530 -42.729 21.410 3.295 -0.235 -0.000 CAE W2E 5 W2E CAJ CAJ C 0 1 Y N N -7.695 -41.970 20.580 2.480 -1.370 0.003 CAJ W2E 6 W2E CAI CAI C 0 1 Y N N -7.968 -41.875 19.223 1.110 -1.233 0.004 CAI W2E 7 W2E CAF CAF C 0 1 Y N N -9.598 -43.412 20.881 2.720 1.038 0.003 CAF W2E 8 W2E CAG CAG C 0 1 Y N N -9.864 -43.327 19.518 1.349 1.174 0.003 CAG W2E 9 W2E CAH CAH C 0 1 Y N N -9.092 -42.529 18.692 0.535 0.040 0.001 CAH W2E 10 W2E CAK CAK C 0 1 N N N -9.360 -42.548 17.239 -0.937 0.186 0.001 CAK W2E 11 W2E CAT CAT C 0 1 Y N N -10.492 -43.650 15.498 -3.017 -0.838 -0.001 CAT W2E 12 W2E CAS CAS C 0 1 Y N N -11.379 -44.600 15.039 -3.798 -1.998 -0.003 CAS W2E 13 W2E CAR CAR C 0 1 Y N N -11.597 -44.735 13.672 -5.170 -1.896 -0.002 CAR W2E 14 W2E CAQ CAQ C 0 1 Y N N -10.909 -43.956 12.752 -5.792 -0.653 -0.000 CAQ W2E 15 W2E CAP CAP C 0 1 Y N N -9.996 -42.984 13.166 -5.044 0.504 0.001 CAP W2E 16 W2E CAO CAO C 0 1 Y N N -9.744 -42.818 14.522 -3.653 0.424 0.001 CAO W2E 17 W2E CAM CAM C 0 1 N N N -8.828 -41.789 15.051 -2.807 1.627 -0.001 CAM W2E 18 W2E N1 N1 N 0 1 N N N -8.647 -41.764 16.377 -1.466 1.448 -0.002 N1 W2E 19 W2E OAN OAN O 0 1 N N N -8.193 -40.992 14.292 -3.296 2.742 0.000 OAN W2E 20 W2E N N N 0 1 N N N -10.227 -43.513 16.814 -1.670 -0.896 -0.001 N W2E 21 W2E HAA1 HAA1 H 0 0 N N N -5.224 -42.458 24.087 7.501 1.454 -0.007 HAA1 W2E 22 W2E HAA2 HAA2 H 0 0 N N N -6.363 -43.822 24.347 7.269 -0.067 0.887 HAA2 W2E 23 W2E HAA3 HAA3 H 0 0 N N N -5.746 -43.468 22.697 7.268 -0.072 -0.893 HAA3 W2E 24 W2E HAJ HAJ H 0 1 N N N -6.839 -41.459 20.996 2.925 -2.354 0.005 HAJ W2E 25 W2E HAF HAF H 0 1 N N N -10.228 -44.012 21.520 3.350 1.915 0.005 HAF W2E 26 W2E HAI HAI H 0 1 N N N -7.319 -41.301 18.578 0.480 -2.110 0.006 HAI W2E 27 W2E HAG HAG H 0 1 N N N -10.684 -43.891 19.099 0.905 2.158 0.005 HAG W2E 28 W2E H1 H1 H 0 1 N N N -7.959 -41.144 16.753 -0.876 2.218 -0.004 H1 W2E 29 W2E HAS HAS H 0 1 N N N -11.902 -45.236 15.737 -3.326 -2.970 -0.005 HAS W2E 30 W2E HAR HAR H 0 1 N N N -12.316 -45.460 13.319 -5.772 -2.793 -0.004 HAR W2E 31 W2E HAQ HAQ H 0 1 N N N -11.083 -44.104 11.696 -6.870 -0.594 -0.001 HAQ W2E 32 W2E HAP HAP H 0 1 N N N -9.490 -42.367 12.438 -5.533 1.467 0.003 HAP W2E 33 # 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 W2E CAA OAB SING N N 1 W2E OAB CAC SING N N 2 W2E CAC OAD DOUB N N 3 W2E CAC CAE SING N N 4 W2E CAE CAJ SING Y N 5 W2E CAE CAF DOUB Y N 6 W2E CAJ CAI DOUB Y N 7 W2E CAI CAH SING Y N 8 W2E CAF CAG SING Y N 9 W2E CAG CAH DOUB Y N 10 W2E CAH CAK SING N N 11 W2E CAK N1 SING N N 12 W2E CAK N DOUB N N 13 W2E CAT CAS SING Y N 14 W2E CAT CAO DOUB Y N 15 W2E CAT N SING N N 16 W2E CAS CAR DOUB Y N 17 W2E CAR CAQ SING Y N 18 W2E CAQ CAP DOUB Y N 19 W2E CAP CAO SING Y N 20 W2E CAO CAM SING N N 21 W2E CAM OAN DOUB N N 22 W2E CAM N1 SING N N 23 W2E CAA HAA1 SING N N 24 W2E CAA HAA2 SING N N 25 W2E CAA HAA3 SING N N 26 W2E CAJ HAJ SING N N 27 W2E CAF HAF SING N N 28 W2E CAI HAI SING N N 29 W2E CAG HAG SING N N 30 W2E N1 H1 SING N N 31 W2E CAS HAS SING N N 32 W2E CAR HAR SING N N 33 W2E CAQ HAQ SING N N 34 W2E CAP HAP SING N N 35 # 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 W2E SMILES ACDLabs 12.01 "O=C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3" W2E InChI InChI 1.03 "InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)" W2E InChIKey InChI 1.03 WBNLAUIGSCBBTF-UHFFFAOYSA-N W2E SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" W2E SMILES CACTVS 3.385 "COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" W2E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" W2E SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=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 W2E "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate" W2E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W2E "Create component" 2013-06-20 EBI W2E "Initial release" 2013-10-30 RCSB W2E "Modify descriptor" 2014-09-05 RCSB #