data_06R # _chem_comp.id 06R _chem_comp.name "2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 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 2015-03-27 _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 290.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 06R _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 4UI3 _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 06R FAA FAA F 0 1 N N N -37.758 -10.751 5.860 -5.191 0.206 -1.319 FAA 06R 1 06R CAB CAB C 0 1 N N N -39.067 -10.443 6.429 -4.726 0.173 -0.001 CAB 06R 2 06R FAC FAC F 0 1 N N N -39.394 -9.072 6.227 -5.113 1.344 0.660 FAC 06R 3 06R FAD FAD F 0 1 N N N -39.953 -11.179 5.674 -5.269 -0.936 0.658 FAD 06R 4 06R CAE CAE C 0 1 Y N N -39.079 -10.761 7.849 -3.223 0.069 -0.001 CAE 06R 5 06R CAF CAF C 0 1 Y N N -39.766 -11.867 8.378 -2.453 1.219 0.000 CAF 06R 6 06R CAG CAG C 0 1 Y N N -39.773 -12.157 9.768 -1.076 1.132 0.001 CAG 06R 7 06R CAH CAH C 0 1 Y N N -39.052 -11.361 10.684 -0.460 -0.121 -0.000 CAH 06R 8 06R CAI CAI C 0 1 Y N N -38.358 -10.256 10.148 -1.242 -1.277 -0.001 CAI 06R 9 06R CAJ CAJ C 0 1 Y N N -38.381 -9.961 8.773 -2.618 -1.175 0.004 CAJ 06R 10 06R CAK CAK C 0 1 N N N -39.073 -11.659 12.097 1.015 -0.222 -0.001 CAK 06R 11 06R NAL NAL N 0 1 N N N -39.912 -12.626 12.568 1.716 0.882 -0.000 NAL 06R 12 06R CAM CAM C 0 1 Y N N -39.971 -12.917 13.895 3.064 0.866 -0.000 CAM 06R 13 06R CAN CAN C 0 1 Y N N -40.862 -13.930 14.284 3.809 2.048 0.001 CAN 06R 14 06R CAO CAO C 0 1 Y N N -40.980 -14.245 15.650 5.184 1.987 0.001 CAO 06R 15 06R CAP CAP C 0 1 Y N N -40.203 -13.539 16.583 5.842 0.765 0.000 CAP 06R 16 06R CAQ CAQ C 0 1 Y N N -39.283 -12.547 16.194 5.130 -0.415 -0.001 CAQ 06R 17 06R CAR CAR C 0 1 Y N N -39.168 -12.220 14.856 3.738 -0.377 -0.001 CAR 06R 18 06R CAS CAS C 0 1 N N N -38.299 -11.213 14.421 2.929 -1.605 -0.002 CAS 06R 19 06R OAT OAT O 0 1 N N N -37.549 -10.574 15.173 3.451 -2.705 -0.002 OAT 06R 20 06R NAU NAU N 0 1 N N N -38.267 -10.939 13.044 1.583 -1.467 0.004 NAU 06R 21 06R HAF HAF H 0 1 N N N -40.306 -12.517 7.706 -2.931 2.188 0.001 HAF 06R 22 06R HAG HAG H 0 1 N N N -40.340 -13.002 10.131 -0.477 2.030 0.001 HAG 06R 23 06R HAI HAI H 0 1 N N N -37.793 -9.619 10.812 -0.771 -2.249 -0.002 HAI 06R 24 06R HAJ HAJ H 0 1 N N N -37.846 -9.094 8.415 -3.224 -2.069 0.007 HAJ 06R 25 06R HAN HAN H 0 1 N N N -41.447 -14.459 13.546 3.308 3.005 0.001 HAN 06R 26 06R HAO HAO H 0 1 N N N -41.659 -15.019 15.977 5.758 2.902 0.002 HAO 06R 27 06R HAP HAP H 0 1 N N N -40.315 -13.765 17.633 6.922 0.738 0.000 HAP 06R 28 06R HAQ HAQ H 0 1 N N N -38.674 -12.047 16.933 5.648 -1.363 -0.002 HAQ 06R 29 06R HNAU HNAU H 0 0 N N N -37.661 -10.217 12.710 1.017 -2.254 0.008 HNAU 06R 30 # 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 06R FAA CAB SING N N 1 06R CAB FAC SING N N 2 06R CAB FAD SING N N 3 06R CAB CAE SING N N 4 06R CAE CAF DOUB Y N 5 06R CAE CAJ SING Y N 6 06R CAF CAG SING Y N 7 06R CAG CAH DOUB Y N 8 06R CAH CAI SING Y N 9 06R CAH CAK SING N N 10 06R CAI CAJ DOUB Y N 11 06R CAK NAL DOUB N N 12 06R CAK NAU SING N N 13 06R NAL CAM SING N N 14 06R CAM CAN DOUB Y N 15 06R CAM CAR SING Y N 16 06R CAN CAO SING Y N 17 06R CAO CAP DOUB Y N 18 06R CAP CAQ SING Y N 19 06R CAQ CAR DOUB Y N 20 06R CAR CAS SING N N 21 06R CAS OAT DOUB N N 22 06R CAS NAU SING N N 23 06R CAF HAF SING N N 24 06R CAG HAG SING N N 25 06R CAI HAI SING N N 26 06R CAJ HAJ SING N N 27 06R CAN HAN SING N N 28 06R CAO HAO SING N N 29 06R CAP HAP SING N N 30 06R CAQ HAQ SING N N 31 06R NAU HNAU SING N N 32 # 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 06R InChI InChI 1.03 "InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)" 06R InChIKey InChI 1.03 LSKQRMBPLLMJRR-UHFFFAOYSA-N 06R SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 06R SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 06R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F" 06R SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)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 06R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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 06R "Create component" 2015-03-27 EBI 06R "Initial release" 2016-04-13 RCSB #