data_4Y7 # _chem_comp.id 4Y7 _chem_comp.name "4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H10 Cl F4 N3 O4" _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 479.768 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Y7 _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 5C4U _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 4Y7 C10 C1 C 0 1 Y N N -37.282 18.158 33.453 3.784 3.352 0.761 C10 4Y7 1 4Y7 C11 C2 C 0 1 Y N N -38.562 18.672 33.593 3.562 2.865 -0.515 C11 4Y7 2 4Y7 C13 C3 C 0 1 N N N -40.372 20.278 33.024 2.960 1.020 -2.093 C13 4Y7 3 4Y7 C14 C4 C 0 1 Y N N -36.023 24.897 33.415 -2.193 -0.208 0.068 C14 4Y7 4 4Y7 C17 C5 C 0 1 Y N N -34.493 26.092 35.447 -4.740 0.904 0.040 C17 4Y7 5 4Y7 F3 F1 F 0 1 N N N -34.616 23.032 33.575 -3.154 -2.351 -0.329 F3 4Y7 6 4Y7 C15 C6 C 0 1 Y N N -35.003 24.224 34.060 -3.312 -1.023 -0.141 C15 4Y7 7 4Y7 C16 C7 C 0 1 Y N N -34.230 24.790 35.037 -4.574 -0.472 -0.156 C16 4Y7 8 4Y7 C20 C8 C 0 1 N N N -33.584 26.770 36.439 -6.089 1.493 0.025 C20 4Y7 9 4Y7 O3 O1 O 0 1 N N N -32.510 26.192 36.761 -6.232 2.688 0.195 O3 4Y7 10 4Y7 O2 O2 O 0 1 N N N -33.907 27.909 36.833 -7.166 0.708 -0.176 O2 4Y7 11 4Y7 C18 C9 C 0 1 Y N N -35.606 26.759 34.894 -3.618 1.720 0.249 C18 4Y7 12 4Y7 O1 O3 O 0 1 N N N -36.039 27.955 35.355 -3.775 3.055 0.439 O1 4Y7 13 4Y7 C19 C10 C 0 1 Y N N -36.348 26.175 33.881 -2.352 1.162 0.263 C19 4Y7 14 4Y7 C5 C11 C 0 1 Y N N -36.811 24.310 32.308 -0.839 -0.806 0.089 C5 4Y7 15 4Y7 C4 C12 C 0 1 Y N N -37.603 25.013 31.342 -0.523 -2.240 0.034 C4 4Y7 16 4Y7 N N1 N 0 1 Y N N -37.647 26.303 30.964 -1.266 -3.340 -0.043 N 4Y7 17 4Y7 C C13 C 0 1 Y N N -38.378 26.597 29.877 -0.721 -4.535 -0.078 C 4Y7 18 4Y7 N1 N2 N 0 1 Y N N -37.020 23.002 32.293 0.294 -0.150 0.154 N1 4Y7 19 4Y7 N2 N3 N 0 1 Y N N -37.958 22.795 31.285 1.367 -1.047 0.153 N2 4Y7 20 4Y7 C3 C14 C 0 1 Y N N -38.294 23.984 30.664 0.879 -2.333 0.079 C3 4Y7 21 4Y7 C2 C15 C 0 1 Y N N -39.026 24.320 29.530 1.476 -3.591 0.046 C2 4Y7 22 4Y7 C1 C16 C 0 1 Y N N -39.069 25.650 29.134 0.657 -4.701 -0.037 C1 4Y7 23 4Y7 C6 C17 C 0 1 N N N -38.490 21.515 31.023 2.670 -0.708 0.210 C6 4Y7 24 4Y7 O O4 O 0 1 N N N -39.245 21.345 30.078 3.526 -1.564 0.104 O 4Y7 25 4Y7 C7 C18 C 0 1 Y N N -38.086 20.347 31.900 3.057 0.703 0.402 C7 4Y7 26 4Y7 C12 C19 C 0 1 Y N N -38.977 19.759 32.826 3.200 1.548 -0.702 C12 4Y7 27 4Y7 F2 F2 F 0 1 N N N -40.425 21.604 33.062 3.163 2.046 -3.022 F2 4Y7 28 4Y7 F1 F3 F 0 1 N N N -40.925 19.837 34.152 3.848 -0.028 -2.354 F1 4Y7 29 4Y7 F F4 F 0 1 N N N -41.181 19.938 32.042 1.645 0.554 -2.194 F 4Y7 30 4Y7 C9 C20 C 0 1 Y N N -36.397 18.725 32.550 3.650 2.522 1.859 C9 4Y7 31 4Y7 C8 C21 C 0 1 Y N N -36.800 19.820 31.799 3.294 1.198 1.687 C8 4Y7 32 4Y7 CL CL1 CL 0 0 N N N -35.645 20.591 30.770 3.120 0.158 3.066 CL 4Y7 33 4Y7 H1 H1 H 0 1 N N N -36.974 17.313 34.050 4.067 4.385 0.901 H1 4Y7 34 4Y7 H2 H2 H 0 1 N N N -39.243 18.226 34.303 3.673 3.519 -1.368 H2 4Y7 35 4Y7 H3 H3 H 0 1 N N N -33.423 24.230 35.486 -5.436 -1.102 -0.318 H3 4Y7 36 4Y7 H4 H4 H 0 1 N N N -33.226 28.254 37.399 -8.031 1.140 -0.177 H4 4Y7 37 4Y7 H5 H5 H 0 1 N N N -35.458 28.259 36.043 -3.887 3.310 1.365 H5 4Y7 38 4Y7 H6 H6 H 0 1 N N N -37.181 26.709 33.449 -1.488 1.788 0.425 H6 4Y7 39 4Y7 H7 H7 H 0 1 N N N -38.431 27.629 29.563 -1.357 -5.406 -0.140 H7 4Y7 40 4Y7 H8 H8 H 0 1 N N N -39.551 23.561 28.969 2.550 -3.696 0.079 H8 4Y7 41 4Y7 H9 H9 H 0 1 N N N -39.632 25.943 28.260 1.086 -5.692 -0.065 H9 4Y7 42 4Y7 H10 H10 H 0 1 N N N -35.403 18.319 32.432 3.824 2.909 2.852 H10 4Y7 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 4Y7 C1 C2 DOUB Y N 1 4Y7 C1 C SING Y N 2 4Y7 C2 C3 SING Y N 3 4Y7 C N DOUB Y N 4 4Y7 O C6 DOUB N N 5 4Y7 C3 N2 SING Y N 6 4Y7 C3 C4 DOUB Y N 7 4Y7 CL C8 SING N N 8 4Y7 N C4 SING Y N 9 4Y7 C6 N2 SING N N 10 4Y7 C6 C7 SING N N 11 4Y7 N2 N1 SING Y N 12 4Y7 C4 C5 SING Y N 13 4Y7 C8 C7 DOUB Y N 14 4Y7 C8 C9 SING Y N 15 4Y7 C7 C12 SING Y N 16 4Y7 F C13 SING N N 17 4Y7 N1 C5 DOUB Y N 18 4Y7 C5 C14 SING N N 19 4Y7 C9 C10 DOUB Y N 20 4Y7 C12 C13 SING N N 21 4Y7 C12 C11 DOUB Y N 22 4Y7 C13 F2 SING N N 23 4Y7 C13 F1 SING N N 24 4Y7 C14 C19 DOUB Y N 25 4Y7 C14 C15 SING Y N 26 4Y7 C10 C11 SING Y N 27 4Y7 F3 C15 SING N N 28 4Y7 C19 C18 SING Y N 29 4Y7 C15 C16 DOUB Y N 30 4Y7 C18 O1 SING N N 31 4Y7 C18 C17 DOUB Y N 32 4Y7 C16 C17 SING Y N 33 4Y7 C17 C20 SING N N 34 4Y7 C20 O3 DOUB N N 35 4Y7 C20 O2 SING N N 36 4Y7 C10 H1 SING N N 37 4Y7 C11 H2 SING N N 38 4Y7 C16 H3 SING N N 39 4Y7 O2 H4 SING N N 40 4Y7 O1 H5 SING N N 41 4Y7 C19 H6 SING N N 42 4Y7 C H7 SING N N 43 4Y7 C2 H8 SING N N 44 4Y7 C1 H9 SING N N 45 4Y7 C9 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 4Y7 SMILES ACDLabs 12.01 "c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl" 4Y7 InChI InChI 1.03 "InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)" 4Y7 InChIKey InChI 1.03 VYMOEMKHCRZWMT-UHFFFAOYSA-N 4Y7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24" 4Y7 SMILES CACTVS 3.385 "OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24" 4Y7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F" 4Y7 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)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 4Y7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid" 4Y7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylpyrazolo[4,3-b]pyridin-3-yl]-5-fluoranyl-2-oxidanyl-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 4Y7 "Create component" 2015-06-19 RCSB 4Y7 "Initial release" 2015-12-16 RCSB #