data_2ZI # _chem_comp.id 2ZI _chem_comp.name "8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _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 304.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ZI _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 4UFU _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 2ZI N1 N1 N 0 1 N N N -53.120 -42.146 16.160 1.377 1.682 0.000 N1 2ZI 1 2ZI C2 C2 C 0 1 N N N -53.822 -42.959 17.063 0.858 0.416 -0.000 C2 2ZI 2 2ZI N3 N3 N 0 1 N N N -54.694 -43.857 16.569 1.602 -0.660 -0.000 N3 2ZI 3 2ZI C4 C4 C 0 1 Y N N -54.933 -43.988 15.245 2.948 -0.590 -0.000 C4 2ZI 4 2ZI C5 C5 C 0 1 Y N N -54.241 -43.156 14.315 3.573 0.678 -0.000 C5 2ZI 5 2ZI C6 C6 C 0 1 N N N -53.324 -42.219 14.800 2.717 1.874 -0.000 C6 2ZI 6 2ZI O6 O6 O 0 1 N N N -52.681 -41.431 14.098 3.195 2.993 -0.000 O6 2ZI 7 2ZI FAB FAB F 0 1 N N N -52.929 -41.575 23.323 -5.327 -0.254 1.319 FAB 2ZI 8 2ZI FAC FAC F 0 1 N N N -51.520 -43.236 22.905 -5.203 -1.389 -0.660 FAC 2ZI 9 2ZI FAD FAD F 0 1 N N N -53.562 -43.736 23.347 -5.449 0.883 -0.659 FAD 2ZI 10 2ZI CAE CAE C 0 1 Y N N -52.436 -42.239 18.976 -1.178 -1.018 -0.001 CAE 2ZI 11 2ZI CAF CAF C 0 1 Y N N -54.413 -43.529 19.365 -1.438 1.382 0.001 CAF 2ZI 12 2ZI CAG CAG C 0 1 Y N N -52.184 -42.217 20.348 -2.551 -1.160 -0.000 CAG 2ZI 13 2ZI CAH CAH C 0 1 Y N N -54.164 -43.515 20.732 -2.809 1.226 0.001 CAH 2ZI 14 2ZI CAI CAI C 0 1 N N N -56.590 -45.784 15.721 3.093 -3.104 -0.000 CAI 2ZI 15 2ZI CAJ CAJ C 0 1 Y N N -55.887 -44.940 14.802 3.739 -1.742 0.000 CAJ 2ZI 16 2ZI CAK CAK C 0 1 Y N N -54.477 -43.314 12.957 4.963 0.771 -0.000 CAK 2ZI 17 2ZI CAP CAP C 0 1 Y N N -53.571 -42.887 18.452 -0.611 0.257 -0.000 CAP 2ZI 18 2ZI CAQ CAQ C 0 1 Y N N -53.047 -42.838 21.266 -3.365 -0.041 0.000 CAQ 2ZI 19 2ZI CAU CAU C 0 1 N N N -52.767 -42.833 22.698 -4.863 -0.203 -0.000 CAU 2ZI 20 2ZI CAC CAC C 0 1 Y N N -56.122 -45.082 13.423 5.111 -1.628 0.001 CAC 2ZI 21 2ZI CAD CAD C 0 1 Y N N -55.408 -44.281 12.521 5.721 -0.380 0.000 CAD 2ZI 22 2ZI H1 H1 H 0 1 N N N -52.451 -41.493 16.515 0.781 2.447 -0.004 H1 2ZI 23 2ZI HAK HAK H 0 1 N N N -53.952 -42.702 12.239 5.443 1.738 -0.001 HAK 2ZI 24 2ZI HAE HAE H 0 1 N N N -51.747 -41.750 18.303 -0.544 -1.893 0.003 HAE 2ZI 25 2ZI HAG HAG H 0 1 N N N -51.303 -41.710 20.713 -2.991 -2.146 -0.000 HAG 2ZI 26 2ZI HAF HAF H 0 1 N N N -55.283 -44.052 18.997 -1.006 2.372 0.001 HAF 2ZI 27 2ZI HAH HAH H 0 1 N N N -54.838 -44.032 21.399 -3.450 2.096 0.002 HAH 2ZI 28 2ZI HAI1 HAI1 H 0 0 N N N -57.527 -45.295 16.026 2.938 -3.432 -1.028 HAI1 2ZI 29 2ZI HAI2 HAI2 H 0 0 N N N -56.819 -46.744 15.235 3.741 -3.814 0.514 HAI2 2ZI 30 2ZI HAI3 HAI3 H 0 0 N N N -55.964 -45.962 16.608 2.133 -3.051 0.513 HAI3 2ZI 31 2ZI HAC HAC H 0 1 N N N -56.844 -45.800 13.063 5.720 -2.519 0.001 HAC 2ZI 32 2ZI HAD HAD H 0 1 N N N -55.575 -44.408 11.462 6.799 -0.311 0.000 HAD 2ZI 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 2ZI N1 C2 SING N N 1 2ZI N1 C6 SING N N 2 2ZI C2 N3 DOUB N N 3 2ZI C2 CAP SING N N 4 2ZI N3 C4 SING N N 5 2ZI C4 C5 SING Y N 6 2ZI C4 CAJ DOUB Y N 7 2ZI C5 C6 SING N N 8 2ZI C5 CAK DOUB Y N 9 2ZI C6 O6 DOUB N N 10 2ZI FAB CAU SING N N 11 2ZI FAC CAU SING N N 12 2ZI FAD CAU SING N N 13 2ZI CAE CAG DOUB Y N 14 2ZI CAE CAP SING Y N 15 2ZI CAF CAH SING Y N 16 2ZI CAF CAP DOUB Y N 17 2ZI CAG CAQ SING Y N 18 2ZI CAH CAQ DOUB Y N 19 2ZI CAI CAJ SING N N 20 2ZI CAJ CAC SING Y N 21 2ZI CAK CAD SING Y N 22 2ZI CAQ CAU SING N N 23 2ZI CAC CAD DOUB Y N 24 2ZI N1 H1 SING N N 25 2ZI CAK HAK SING N N 26 2ZI CAE HAE SING N N 27 2ZI CAG HAG SING N N 28 2ZI CAF HAF SING N N 29 2ZI CAH HAH SING N N 30 2ZI CAI HAI1 SING N N 31 2ZI CAI HAI2 SING N N 32 2ZI CAI HAI3 SING N N 33 2ZI CAC HAC SING N N 34 2ZI CAD HAD 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 2ZI InChI InChI 1.03 "InChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22)" 2ZI InChIKey InChI 1.03 GDPZGQDEZJRADO-UHFFFAOYSA-N 2ZI SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F" 2ZI SMILES CACTVS 3.385 "Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F" 2ZI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F" 2ZI SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1N=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 2ZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-methyl-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 2ZI "Create component" 2015-03-19 EBI 2ZI "Initial release" 2016-04-13 RCSB #