data_5GT # _chem_comp.id 5GT _chem_comp.name "7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 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 2015-09-24 _chem_comp.pdbx_modified_date 2016-05-20 _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 216.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GT _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 5DY7 _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 5GT FAB F1 F 0 1 N N N 11.609 2.912 -1.526 -3.680 -0.781 -0.070 FAB 5GT 1 5GT CAO C1 C 0 1 N N N 11.280 2.835 -2.801 -2.809 0.312 -0.036 CAO 5GT 2 5GT FAC F2 F 0 1 N N N 10.631 3.935 -3.141 -2.993 1.091 -1.184 FAC 5GT 3 5GT FAD F3 F 0 1 N N N 10.504 1.799 -2.971 -3.075 1.085 1.099 FAD 5GT 4 5GT CAL C2 C 0 1 Y N N 12.432 2.720 -3.589 -1.386 -0.181 0.014 CAL 5GT 5 5GT CAG C3 C 0 1 Y N N 12.423 2.000 -4.787 -0.344 0.728 0.060 CAG 5GT 6 5GT CAN C4 C 0 1 Y N N 13.586 1.920 -5.551 0.964 0.275 0.111 CAN 5GT 7 5GT NAJ N1 N 0 1 N N N 13.626 1.194 -6.755 2.033 1.178 0.168 NAJ 5GT 8 5GT C C5 C 0 1 N N N 14.754 1.239 -7.583 3.294 0.766 -0.060 C 5GT 9 5GT O O1 O 0 1 N N N 14.773 0.558 -8.612 4.210 1.555 0.037 O 5GT 10 5GT CA C6 C 0 1 N N N 15.842 2.067 -7.288 3.581 -0.666 -0.435 CA 5GT 11 5GT N N2 N 0 1 N N N 15.919 2.456 -5.866 2.553 -1.533 0.160 N 5GT 12 5GT CAM C7 C 0 1 Y N N 14.749 2.538 -5.101 1.221 -1.097 0.114 CAM 5GT 13 5GT CAF C8 C 0 1 Y N N 14.757 3.256 -3.910 0.175 -2.001 0.070 CAF 5GT 14 5GT CAE C9 C 0 1 Y N N 13.596 3.347 -3.156 -1.129 -1.540 0.020 CAE 5GT 15 5GT H1 H1 H 0 1 N N N 11.520 1.509 -5.119 -0.550 1.788 0.054 H1 5GT 16 5GT H2 H2 H 0 1 N N N 12.839 0.639 -7.023 1.863 2.111 0.373 H2 5GT 17 5GT H3 H3 H 0 1 N N N 16.767 1.534 -7.553 3.563 -0.770 -1.520 H3 5GT 18 5GT H4 H4 H 0 1 N N N 15.758 2.981 -7.895 4.563 -0.952 -0.056 H4 5GT 19 5GT H5 H5 H 0 1 N N N 16.513 1.789 -5.416 2.789 -2.379 0.570 H5 5GT 20 5GT H6 H6 H 0 1 N N N 15.662 3.740 -3.574 0.375 -3.062 0.073 H6 5GT 21 5GT H7 H7 H 0 1 N N N 13.596 3.905 -2.232 -1.948 -2.243 -0.010 H7 5GT 22 # 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 5GT O C DOUB N N 1 5GT C CA SING N N 2 5GT C NAJ SING N N 3 5GT CA N SING N N 4 5GT NAJ CAN SING N N 5 5GT N CAM SING N N 6 5GT CAN CAM DOUB Y N 7 5GT CAN CAG SING Y N 8 5GT CAM CAF SING Y N 9 5GT CAG CAL DOUB Y N 10 5GT CAF CAE DOUB Y N 11 5GT CAL CAE SING Y N 12 5GT CAL CAO SING N N 13 5GT FAC CAO SING N N 14 5GT FAD CAO SING N N 15 5GT CAO FAB SING N N 16 5GT CAG H1 SING N N 17 5GT NAJ H2 SING N N 18 5GT CA H3 SING N N 19 5GT CA H4 SING N N 20 5GT N H5 SING N N 21 5GT CAF H6 SING N N 22 5GT CAE H7 SING N N 23 # 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 5GT SMILES ACDLabs 12.01 "FC(F)(F)c1ccc2c(c1)NC(CN2)=O" 5GT InChI InChI 1.03 "InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)" 5GT InChIKey InChI 1.03 DYBIQELZTJXUKA-UHFFFAOYSA-N 5GT SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc2NCC(=O)Nc2c1" 5GT SMILES CACTVS 3.385 "FC(F)(F)c1ccc2NCC(=O)Nc2c1" 5GT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C(F)(F)F)NC(=O)CN2" 5GT SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C(F)(F)F)NC(=O)CN2" # 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 5GT "SYSTEMATIC NAME" ACDLabs 12.01 "7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one" 5GT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-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 5GT "Create component" 2015-09-24 EBI 5GT "Initial release" 2016-05-25 RCSB #