data_LGD # _chem_comp.id LGD _chem_comp.name "6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F9 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-01 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 392.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LGD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LGD N1 N1 N 0 1 Y N N 1.934 25.852 4.677 -2.679 3.695 0.076 N1 LGD 1 LGD C2 C2 C 0 1 Y N N 3.321 25.626 4.765 -2.872 5.058 0.100 C2 LGD 2 LGD C3 C3 C 0 1 Y N N 4.231 26.740 4.930 -1.645 5.896 0.109 C3 LGD 3 LGD C4 C4 C 0 1 Y N N 3.716 28.113 5.001 -0.412 5.364 0.093 C4 LGD 4 LGD F1 F1 F 0 1 N N N 4.496 29.901 6.380 1.931 5.504 0.082 F1 LGD 5 LGD F2 F2 F 0 1 N N N 6.042 28.846 5.256 0.820 7.053 -0.976 F2 LGD 6 LGD F3 F3 F 0 1 N N N 4.651 30.295 4.288 0.834 7.018 1.204 F3 LGD 7 LGD C5 C5 C 0 1 Y N N 2.260 28.329 4.903 -0.256 3.894 0.067 C5 LGD 8 LGD C6 C6 C 0 1 Y N N 1.635 29.637 4.955 0.993 3.256 0.050 C6 LGD 9 LGD C7 C7 C 0 1 Y N N 0.199 29.840 4.868 1.082 1.861 0.026 C7 LGD 10 LGD C8 C8 C 0 1 Y N N -0.640 28.627 4.717 -0.073 1.083 0.019 C8 LGD 11 LGD C9 C9 C 0 1 Y N N -0.061 27.306 4.650 -1.322 1.698 0.035 C9 LGD 12 LGD C10 C10 C 0 1 Y N N 1.369 27.143 4.738 -1.409 3.094 0.059 C10 LGD 13 LGD C11 C11 C 0 1 N N N 4.760 29.324 5.199 0.805 6.244 0.101 C11 LGD 14 LGD C12 C12 C 0 1 N N N -1.855 31.567 4.915 2.736 0.335 1.074 C12 LGD 15 LGD N13 N13 N 0 1 N N N -0.362 31.267 4.937 2.348 1.238 0.009 N13 LGD 16 LGD C14 C14 C 0 1 N N N 0.507 32.456 4.794 3.271 1.483 -1.082 C14 LGD 17 LGD F4 F4 F 0 1 N N N -3.640 31.712 5.947 3.591 0.221 3.261 F4 LGD 18 LGD F5 F5 F 0 1 N N N -2.516 30.168 6.651 4.325 1.829 1.984 F5 LGD 19 LGD F6 F6 F 0 1 N N N -1.925 32.057 7.265 2.291 1.905 2.783 F6 LGD 20 LGD C15 C15 C 0 1 N N N -2.397 31.355 6.224 3.239 1.084 2.282 C15 LGD 21 LGD F7 F7 F 0 1 N N N 0.408 34.303 4.128 3.824 0.877 -3.285 F7 LGD 22 LGD F8 F8 F 0 1 N N N 1.979 33.186 3.467 3.033 -0.687 -1.987 F8 LGD 23 LGD F9 F9 F 0 1 N N N 0.147 32.842 2.591 1.710 0.877 -2.750 F9 LGD 24 LGD C16 C16 C 0 1 N N N 0.766 33.105 3.747 2.952 0.628 -2.283 C16 LGD 25 LGD O21 O21 O 0 1 N N N 3.734 24.479 4.706 -3.980 5.591 0.116 O21 LGD 26 LGD HN1 HN1 H 0 1 N N N 1.325 25.066 4.567 -3.494 3.089 0.069 HN1 LGD 27 LGD H3 H3 H 0 1 N N N 5.294 26.560 5.001 -1.797 6.971 0.128 H3 LGD 28 LGD H9 H9 H 0 1 N N N -0.698 26.441 4.534 -2.219 1.085 0.029 H9 LGD 29 LGD H8 H8 H 0 1 N N N -1.713 28.734 4.655 -0.011 -0.002 0.001 H8 LGD 30 LGD H6 H6 H 0 1 N N N 2.269 30.504 5.064 1.914 3.834 0.054 H6 LGD 31 LGD H121 1H12 H 0 0 N N N -2.016 32.613 4.614 1.861 -0.269 1.330 H121 LGD 32 LGD H122 2H12 H 0 0 N N N -2.355 30.902 4.196 3.512 -0.328 0.680 H122 LGD 33 LGD H141 1H14 H 0 0 N N N 1.492 32.101 5.131 3.209 2.545 -1.336 H141 LGD 34 LGD H142 2H14 H 0 0 N N N -0.117 33.197 5.315 4.280 1.273 -0.715 H142 LGD 35 # # 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 LGD N1 HN1 SING N N 1 LGD N1 C2 SING Y N 2 LGD N1 C10 SING Y N 3 LGD C2 O21 DOUB N N 4 LGD C2 C3 SING Y N 5 LGD C3 H3 SING N N 6 LGD C3 C4 DOUB Y N 7 LGD C4 C5 SING Y N 8 LGD C4 C11 SING N N 9 LGD F1 C11 SING N N 10 LGD F2 C11 SING N N 11 LGD F3 C11 SING N N 12 LGD C5 C10 DOUB Y N 13 LGD C5 C6 SING Y N 14 LGD C6 C7 DOUB Y N 15 LGD C6 H6 SING N N 16 LGD C7 C8 SING Y N 17 LGD C7 N13 SING N N 18 LGD C8 C9 DOUB Y N 19 LGD C8 H8 SING N N 20 LGD C9 C10 SING Y N 21 LGD C9 H9 SING N N 22 LGD C12 N13 SING N N 23 LGD C12 H121 SING N N 24 LGD C12 H122 SING N N 25 LGD C12 C15 SING N N 26 LGD N13 C14 SING N N 27 LGD C14 H141 SING N N 28 LGD C14 H142 SING N N 29 LGD C14 C16 SING N N 30 LGD F4 C15 SING N N 31 LGD F5 C15 SING N N 32 LGD F6 C15 SING N N 33 LGD F7 C16 SING N N 34 LGD F8 C16 SING N N 35 LGD F9 C16 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 LGD SMILES ACDLabs 10.04 "FC(F)(F)CN(c2ccc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F" LGD SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F" LGD SMILES CACTVS 3.341 "FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F" LGD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F" LGD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F" LGD InChI InChI 1.03 "InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)" LGD InChIKey InChI 1.03 ULBPQWIGZUGPHU-UHFFFAOYSA-N # # 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 LGD "SYSTEMATIC NAME" ACDLabs 10.04 "6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one" LGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(bis(2,2,2-trifluoroethyl)amino)-4-(trifluoromethyl)-1H-quinolin-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 LGD "Create component" 2006-08-01 EBI LGD "Modify descriptor" 2011-06-04 RCSB LGD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LGD _pdbx_chem_comp_synonyms.name "1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##