data_4Y5 # _chem_comp.id 4Y5 _chem_comp.name "4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H10 Cl F5 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-19 _chem_comp.pdbx_modified_date 2015-12-11 _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 480.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Y5 _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 5C4S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4Y5 C1 C1 C 0 1 Y N N -38.924 25.764 28.823 -0.422 -4.654 -0.147 C1 4Y5 1 4Y5 C2 C2 C 0 1 Y N N -38.940 24.474 29.334 -1.245 -3.550 -0.172 C2 4Y5 2 4Y5 C3 C3 C 0 1 Y N N -38.292 24.207 30.537 -0.694 -2.273 -0.140 C3 4Y5 3 4Y5 C4 C4 C 0 1 Y N N -37.604 25.213 31.251 0.701 -2.121 -0.081 C4 4Y5 4 4Y5 C5 C5 C 0 1 Y N N -37.627 26.482 30.682 1.524 -3.251 -0.055 C5 4Y5 5 4Y5 C6 C6 C 0 1 Y N N -37.061 24.548 32.419 0.958 -0.675 -0.059 C6 4Y5 6 4Y5 C7 C7 C 0 1 N N N -38.612 21.752 30.985 -2.550 -0.718 -0.205 C7 4Y5 7 4Y5 C11 C8 C 0 1 Y N N -37.345 18.466 33.456 -3.819 3.320 -0.551 C11 4Y5 8 4Y5 C12 C9 C 0 1 Y N N -36.464 19.039 32.550 -3.619 2.563 -1.691 C12 4Y5 9 4Y5 F4 F1 F 0 1 N N N -37.689 26.909 33.856 1.668 1.456 -1.759 F4 4Y5 10 4Y5 C16 C10 C 0 1 Y N N -36.521 26.297 34.151 2.589 1.029 -0.868 C16 4Y5 11 4Y5 C17 C11 C 0 1 Y N N -35.697 26.905 35.066 3.826 1.635 -0.811 C17 4Y5 12 4Y5 C18 C12 C 0 1 Y N N -34.505 26.275 35.425 4.779 1.192 0.112 C18 4Y5 13 4Y5 C21 C13 C 0 1 N N N -33.612 26.924 36.456 6.103 1.840 0.174 C21 4Y5 14 4Y5 O2 O1 O 0 1 N N N -33.998 28.017 36.939 7.021 1.413 1.064 O2 4Y5 15 4Y5 O1 O2 O 0 1 N N N -32.544 26.346 36.786 6.366 2.758 -0.577 O1 4Y5 16 4Y5 C19 C14 C 0 1 Y N N -34.183 25.043 34.843 4.476 0.136 0.976 C19 4Y5 17 4Y5 C20 C15 C 0 1 Y N N -35.029 24.457 33.913 3.241 -0.469 0.918 C20 4Y5 18 4Y5 C15 C16 C 0 1 Y N N -36.222 25.090 33.528 2.287 -0.024 0.002 C15 4Y5 19 4Y5 F F2 F 0 1 N N N -36.994 27.478 31.332 2.867 -3.112 0.002 F 4Y5 20 4Y5 C C17 C 0 1 Y N N -38.263 26.781 29.497 0.957 -4.507 -0.088 C 4Y5 21 4Y5 N N1 N 0 1 Y N N -37.385 23.265 32.434 -0.201 -0.064 -0.102 N 4Y5 22 4Y5 N1 N2 N 0 1 Y N N -38.144 23.043 31.274 -1.234 -1.005 -0.153 N1 4Y5 23 4Y5 O O3 O 0 1 N N N -39.166 21.506 29.922 -3.370 -1.613 -0.154 O 4Y5 24 4Y5 C8 C18 C 0 1 Y N N -38.176 20.625 31.893 -2.995 0.685 -0.325 C8 4Y5 25 4Y5 C13 C19 C 0 1 Y N N -36.883 20.124 31.787 -3.209 1.248 -1.587 C13 4Y5 26 4Y5 CL CL1 CL 0 0 N N N -35.758 20.902 30.724 -2.960 0.298 -3.018 CL 4Y5 27 4Y5 C10 C20 C 0 1 Y N N -38.635 18.965 33.595 -3.608 2.768 0.701 C10 4Y5 28 4Y5 C9 C21 C 0 1 Y N N -39.063 20.044 32.822 -3.204 1.456 0.821 C9 4Y5 29 4Y5 C14 C22 C 0 1 N N N -40.463 20.565 32.992 -2.976 0.857 2.185 C14 4Y5 30 4Y5 F1 F3 F 0 1 N N N -41.252 20.194 32.004 -1.644 0.443 2.296 F1 4Y5 31 4Y5 F2 F4 F 0 1 N N N -40.511 21.915 33.028 -3.249 1.816 3.167 F2 4Y5 32 4Y5 F3 F5 F 0 1 N N N -41.036 20.151 34.108 -3.822 -0.243 2.359 F3 4Y5 33 4Y5 H1 H1 H 0 1 N N N -39.430 25.978 27.893 -0.854 -5.644 -0.168 H1 4Y5 34 4Y5 H2 H2 H 0 1 N N N -39.451 23.684 28.803 -2.316 -3.676 -0.218 H2 4Y5 35 4Y5 H3 H3 H 0 1 N N N -37.027 17.627 34.057 -4.135 4.349 -0.638 H3 4Y5 36 4Y5 H4 H4 H 0 1 N N N -35.464 18.647 32.438 -3.786 3.000 -2.664 H4 4Y5 37 4Y5 H5 H5 H 0 1 N N N -35.967 27.856 35.501 4.060 2.451 -1.479 H5 4Y5 38 4Y5 H6 H6 H 0 1 N N N -33.364 28.323 37.577 7.874 1.868 1.067 H6 4Y5 39 4Y5 H7 H7 H 0 1 N N N -33.267 24.544 35.121 5.211 -0.206 1.689 H7 4Y5 40 4Y5 H8 H8 H 0 1 N N N -34.767 23.503 33.480 3.008 -1.285 1.586 H8 4Y5 41 4Y5 H9 H9 H 0 1 N N N -38.247 27.786 29.101 1.590 -5.382 -0.068 H9 4Y5 42 4Y5 H10 H10 H 0 1 N N N -39.311 18.514 34.307 -3.762 3.367 1.587 H10 4Y5 43 # 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 4Y5 C1 C2 DOUB Y N 1 4Y5 C1 C SING Y N 2 4Y5 C2 C3 SING Y N 3 4Y5 C C5 DOUB Y N 4 4Y5 O C7 DOUB N N 5 4Y5 C3 C4 DOUB Y N 6 4Y5 C3 N1 SING Y N 7 4Y5 C5 C4 SING Y N 8 4Y5 C5 F SING N N 9 4Y5 CL C13 SING N N 10 4Y5 C7 N1 SING N N 11 4Y5 C7 C8 SING N N 12 4Y5 C4 C6 SING Y N 13 4Y5 N1 N SING Y N 14 4Y5 C13 C8 DOUB Y N 15 4Y5 C13 C12 SING Y N 16 4Y5 C8 C9 SING Y N 17 4Y5 F1 C14 SING N N 18 4Y5 C6 N DOUB Y N 19 4Y5 C6 C15 SING N N 20 4Y5 C12 C11 DOUB Y N 21 4Y5 C9 C14 SING N N 22 4Y5 C9 C10 DOUB Y N 23 4Y5 C14 F2 SING N N 24 4Y5 C14 F3 SING N N 25 4Y5 C11 C10 SING Y N 26 4Y5 C15 C20 DOUB Y N 27 4Y5 C15 C16 SING Y N 28 4Y5 F4 C16 SING N N 29 4Y5 C20 C19 SING Y N 30 4Y5 C16 C17 DOUB Y N 31 4Y5 C19 C18 DOUB Y N 32 4Y5 C17 C18 SING Y N 33 4Y5 C18 C21 SING N N 34 4Y5 C21 O1 DOUB N N 35 4Y5 C21 O2 SING N N 36 4Y5 C1 H1 SING N N 37 4Y5 C2 H2 SING N N 38 4Y5 C11 H3 SING N N 39 4Y5 C12 H4 SING N N 40 4Y5 C17 H5 SING N N 41 4Y5 O2 H6 SING N N 42 4Y5 C19 H7 SING N N 43 4Y5 C20 H8 SING N N 44 4Y5 C H9 SING N N 45 4Y5 C10 H10 SING N N 46 # 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 4Y5 SMILES ACDLabs 12.01 "c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4" 4Y5 InChI InChI 1.03 "InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)" 4Y5 InChIKey InChI 1.03 PFVOSXMQCIFOSO-UHFFFAOYSA-N 4Y5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24" 4Y5 SMILES CACTVS 3.385 "OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24" 4Y5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F" 4Y5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)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 4Y5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid" 4Y5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]-3-fluoranyl-benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4Y5 "Create component" 2015-06-19 RCSB 4Y5 "Initial release" 2015-12-16 RCSB #