data_72T # _chem_comp.id 72T _chem_comp.name "7-(trifluoromethyl)-1~{H}-indole-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H4 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-18 _chem_comp.pdbx_modified_date 2018-08-24 _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 215.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72T _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 5GQ2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 72T F13 F1 F 0 1 N N N -33.475 24.119 -26.549 -3.405 0.182 -0.004 F13 72T 1 72T C10 C1 C 0 1 N N N -33.813 25.322 -26.319 -2.188 -0.507 -0.002 C10 72T 2 72T F14 F2 F 0 1 N N N -34.406 25.330 -25.265 -2.109 -1.310 1.141 F14 72T 3 72T F15 F3 F 0 1 N N N -34.647 25.677 -27.252 -2.105 -1.311 -1.144 F15 72T 4 72T C5 C2 C 0 1 Y N N -32.692 26.217 -26.222 -1.051 0.482 -0.000 C5 72T 5 72T C4 C3 C 0 1 Y N N -32.477 27.193 -27.195 -1.317 1.838 0.004 C4 72T 6 72T C3 C4 C 0 1 Y N N -31.409 28.054 -27.122 -0.285 2.761 0.006 C3 72T 7 72T C2 C5 C 0 1 Y N N -30.585 27.964 -26.026 1.027 2.332 0.002 C2 72T 8 72T C1 C6 C 0 1 Y N N -30.805 27.006 -25.113 1.307 0.965 -0.002 C1 72T 9 72T C6 C7 C 0 1 Y N N -31.861 26.162 -25.203 0.261 0.027 0.002 C6 72T 10 72T N7 N1 N 0 1 N N N -31.815 25.302 -24.151 0.790 -1.262 0.003 N7 72T 11 72T C8 C8 C 0 1 N N N -30.751 25.573 -23.434 2.134 -1.242 0.005 C8 72T 12 72T O11 O1 O 0 1 N N N -30.396 24.915 -22.465 2.865 -2.210 0.006 O11 72T 13 72T C9 C9 C 0 1 N N N -30.126 26.715 -23.914 2.564 0.195 -0.007 C9 72T 14 72T O12 O2 O 0 1 N N N -28.691 26.697 -23.986 3.698 0.628 -0.008 O12 72T 15 72T H1 H1 H 0 1 N N N -33.165 27.274 -28.024 -2.341 2.182 0.007 H1 72T 16 72T H2 H2 H 0 1 N N N -31.223 28.778 -27.901 -0.506 3.818 0.009 H2 72T 17 72T H3 H3 H 0 1 N N N -29.767 28.658 -25.901 1.834 3.050 0.002 H3 72T 18 72T H4 H4 H 0 1 N N N -32.482 24.582 -23.956 0.255 -2.071 0.003 H4 72T 19 # 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 72T F15 C10 SING N N 1 72T C4 C3 DOUB Y N 2 72T C4 C5 SING Y N 3 72T C3 C2 SING Y N 4 72T F13 C10 SING N N 5 72T C10 C5 SING N N 6 72T C10 F14 SING N N 7 72T C5 C6 DOUB Y N 8 72T C2 C1 DOUB Y N 9 72T C6 C1 SING Y N 10 72T C6 N7 SING N N 11 72T C1 C9 SING N N 12 72T N7 C8 SING N N 13 72T O12 C9 DOUB N N 14 72T C9 C8 SING N N 15 72T C8 O11 DOUB N N 16 72T C4 H1 SING N N 17 72T C3 H2 SING N N 18 72T C2 H3 SING N N 19 72T N7 H4 SING N N 20 # 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 72T InChI InChI 1.03 "InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)" 72T InChIKey InChI 1.03 MXLDJTXXAYVWDF-UHFFFAOYSA-N 72T SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc2C(=O)C(=O)Nc12" 72T SMILES CACTVS 3.385 "FC(F)(F)c1cccc2C(=O)C(=O)Nc12" 72T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O" 72T SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O" # 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 72T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-(trifluoromethyl)-1~{H}-indole-2,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72T "Create component" 2016-08-18 PDBJ 72T "Initial release" 2018-08-29 RCSB #