data_ECZ # _chem_comp.id ECZ _chem_comp.name "8-METHOXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 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 320.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECZ _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 4UI6 _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 ECZ CAA CAA C 0 1 N N N -58.811 -46.173 15.473 -4.080 3.647 -0.001 CAA ECZ 1 ECZ OAB OAB O 0 1 N N N -57.626 -45.408 15.932 -3.133 2.576 -0.001 OAB ECZ 2 ECZ CAC CAC C 0 1 Y N N -56.998 -44.692 14.960 -3.631 1.312 -0.001 CAC ECZ 3 ECZ CAH CAH C 0 1 Y N N -56.043 -43.772 15.438 -2.761 0.211 -0.002 CAH ECZ 4 ECZ NAI NAI N 0 1 N N N -55.821 -43.727 16.790 -1.423 0.370 -0.001 NAI ECZ 5 ECZ CAD CAD C 0 1 Y N N -57.242 -44.823 13.592 -4.996 1.103 0.004 CAD ECZ 6 ECZ CAE CAE C 0 1 Y N N -56.499 -44.050 12.701 -5.517 -0.184 0.004 CAE ECZ 7 ECZ CAF CAF C 0 1 Y N N -55.559 -43.125 13.166 -4.683 -1.280 -0.001 CAF ECZ 8 ECZ CAG CAG C 0 1 Y N N -55.302 -42.993 14.520 -3.301 -1.095 -0.002 CAG ECZ 9 ECZ CAL CAL C 0 1 N N N -54.382 -42.051 14.997 -2.368 -2.231 -0.001 CAL ECZ 10 ECZ OAM OAM O 0 1 N N N -53.722 -41.285 14.268 -2.771 -3.380 -0.002 OAM ECZ 11 ECZ NAK NAK N 0 1 N N N -54.180 -42.029 16.371 -1.043 -1.952 -0.001 NAK ECZ 12 ECZ CAJ CAJ C 0 1 N N N -54.906 -42.840 17.280 -0.610 -0.654 -0.001 CAJ ECZ 13 ECZ CAN CAN C 0 1 Y N N -54.628 -42.779 18.664 0.846 -0.397 -0.001 CAN ECZ 14 ECZ CAO CAO C 0 1 Y N N -53.467 -42.123 19.174 1.327 0.913 -0.001 CAO ECZ 15 ECZ CAP CAP C 0 1 Y N N -53.177 -42.110 20.536 2.687 1.146 -0.001 CAP ECZ 16 ECZ CAQ CAQ C 0 1 Y N N -54.004 -42.789 21.449 3.573 0.083 -0.001 CAQ ECZ 17 ECZ CAT CAT C 0 1 N N N -53.712 -42.786 22.860 5.057 0.345 0.000 CAT ECZ 18 ECZ FAV FAV F 0 1 N N N -52.386 -43.077 23.066 5.516 0.426 1.319 FAV ECZ 19 ECZ FAW FAW F 0 1 N N N -54.436 -43.705 23.523 5.715 -0.699 -0.659 FAW ECZ 20 ECZ FAU FAU F 0 1 N N N -54.020 -41.562 23.448 5.319 1.551 -0.659 FAU ECZ 21 ECZ CAR CAR C 0 1 Y N N -55.128 -43.453 20.943 3.103 -1.218 -0.000 CAR ECZ 22 ECZ CAS CAS C 0 1 Y N N -55.415 -43.474 19.560 1.746 -1.464 0.005 CAS ECZ 23 ECZ HAA1 HAA1 H 0 0 N N N -59.249 -46.716 16.323 -4.705 3.579 -0.891 HAA1 ECZ 24 ECZ HAA2 HAA2 H 0 0 N N N -59.557 -45.479 15.058 -4.705 3.578 0.889 HAA2 ECZ 25 ECZ HAA3 HAA3 H 0 0 N N N -58.506 -46.891 14.697 -3.551 4.600 -0.000 HAA3 ECZ 26 ECZ HAD HAD H 0 1 N N N -57.992 -45.510 13.230 -5.666 1.950 0.009 HAD ECZ 27 ECZ HAE HAE H 0 1 N N N -56.651 -44.167 11.638 -6.588 -0.327 0.009 HAE ECZ 28 ECZ HAF HAF H 0 1 N N N -55.026 -42.505 12.460 -5.097 -2.277 -0.000 HAF ECZ 29 ECZ HAK HAK H 0 1 N N N -53.487 -41.409 16.738 -0.398 -2.676 -0.001 HAK ECZ 30 ECZ HAO HAO H 0 1 N N N -52.798 -41.625 18.488 0.636 1.743 -0.002 HAO ECZ 31 ECZ HAS HAS H 0 1 N N N -56.261 -44.041 19.199 1.380 -2.480 0.010 HAS ECZ 32 ECZ HAP HAP H 0 1 N N N -52.310 -41.574 20.894 3.060 2.159 -0.001 HAP ECZ 33 ECZ HAR HAR H 0 1 N N N -55.792 -43.961 21.627 3.801 -2.043 -0.000 HAR ECZ 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 ECZ CAA OAB SING N N 1 ECZ OAB CAC SING N N 2 ECZ CAC CAH SING Y N 3 ECZ CAC CAD DOUB Y N 4 ECZ CAH NAI SING N N 5 ECZ CAH CAG DOUB Y N 6 ECZ NAI CAJ DOUB N N 7 ECZ CAD CAE SING Y N 8 ECZ CAE CAF DOUB Y N 9 ECZ CAF CAG SING Y N 10 ECZ CAG CAL SING N N 11 ECZ CAL OAM DOUB N N 12 ECZ CAL NAK SING N N 13 ECZ NAK CAJ SING N N 14 ECZ CAJ CAN SING N N 15 ECZ CAN CAO SING Y N 16 ECZ CAN CAS DOUB Y N 17 ECZ CAO CAP DOUB Y N 18 ECZ CAP CAQ SING Y N 19 ECZ CAQ CAT SING N N 20 ECZ CAQ CAR DOUB Y N 21 ECZ CAT FAV SING N N 22 ECZ CAT FAW SING N N 23 ECZ CAT FAU SING N N 24 ECZ CAR CAS SING Y N 25 ECZ CAA HAA1 SING N N 26 ECZ CAA HAA2 SING N N 27 ECZ CAA HAA3 SING N N 28 ECZ CAD HAD SING N N 29 ECZ CAE HAE SING N N 30 ECZ CAF HAF SING N N 31 ECZ NAK HAK SING N N 32 ECZ CAO HAO SING N N 33 ECZ CAS HAS SING N N 34 ECZ CAP HAP SING N N 35 ECZ CAR HAR 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 ECZ InChI InChI 1.03 "InChI=1S/C16H11F3N2O2/c1-23-12-4-2-3-11-13(12)20-14(21-15(11)22)9-5-7-10(8-6-9)16(17,18)19/h2-8H,1H3,(H,20,21,22)" ECZ InChIKey InChI 1.03 PFWLEODBNCMHGH-UHFFFAOYSA-N ECZ SMILES_CANONICAL CACTVS 3.385 "COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F" ECZ SMILES CACTVS 3.385 "COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F" ECZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F" ECZ SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc2c1N=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 ECZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-methoxy-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 ECZ "Create component" 2015-03-27 EBI ECZ "Initial release" 2016-04-13 RCSB #