data_9Y1 # _chem_comp.id 9Y1 _chem_comp.name "2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 F4 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-26 _chem_comp.pdbx_modified_date 2018-01-12 _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 357.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Y1 _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 5W8H _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 9Y1 C11 C1 C 0 1 Y N N 44.678 23.271 48.440 -5.778 1.216 0.000 C11 9Y1 1 9Y1 C13 C2 C 0 1 Y N N 43.422 23.700 48.848 -4.730 2.122 0.000 C13 9Y1 2 9Y1 C14 C3 C 0 1 Y N N 42.342 22.827 48.795 -3.426 1.671 -0.001 C14 9Y1 3 9Y1 N15 N1 N 0 1 Y N N 41.424 19.380 47.655 -0.682 0.565 -0.001 N15 9Y1 4 9Y1 C17 C4 C 0 1 Y N N 39.817 17.566 47.403 1.768 0.127 -0.001 C17 9Y1 5 9Y1 C19 C5 C 0 1 Y N N 38.613 15.860 46.650 3.499 1.529 0.002 C19 9Y1 6 9Y1 C20 C6 C 0 1 N N N 37.334 15.179 46.169 4.122 2.861 -0.001 C20 9Y1 7 9Y1 C23 C7 C 0 1 Y N N 39.809 15.216 46.749 4.222 0.388 0.004 C23 9Y1 8 9Y1 F01 F1 F 0 1 N N N 37.086 19.400 48.158 0.043 -3.934 -0.118 F01 9Y1 9 9Y1 C02 C8 C 0 1 N N N 38.022 19.396 49.104 0.854 -2.800 -0.002 C02 9Y1 10 9Y1 F03 F2 F 0 1 N N N 37.604 20.266 50.036 1.578 -2.865 1.193 F03 9Y1 11 9Y1 F04 F3 F 0 1 N N N 37.919 18.189 49.690 1.742 -2.750 -1.082 F04 9Y1 12 9Y1 C05 C9 C 0 1 Y N N 39.424 19.674 48.648 -0.008 -1.564 -0.002 C05 9Y1 13 9Y1 C06 C10 C 0 1 Y N N 40.168 20.802 48.922 -1.358 -1.536 -0.002 C06 9Y1 14 9Y1 C07 C11 C 0 1 Y N N 41.415 20.602 48.282 -1.763 -0.186 -0.002 C07 9Y1 15 9Y1 C08 C12 C 0 1 Y N N 42.520 21.522 48.321 -3.164 0.303 -0.001 C08 9Y1 16 9Y1 C09 C13 C 0 1 Y N N 43.791 21.089 47.922 -4.221 -0.605 -0.000 C09 9Y1 17 9Y1 C10 C14 C 0 1 Y N N 44.863 21.961 47.976 -5.522 -0.146 0.006 C10 9Y1 18 9Y1 F12 F4 F 0 1 N N N 45.705 24.103 48.492 -7.054 1.661 0.001 F12 9Y1 19 9Y1 N16 N2 N 0 1 Y N N 40.222 18.834 47.869 0.436 -0.279 -0.002 N16 9Y1 20 9Y1 N18 N3 N 0 1 Y N N 38.619 17.217 47.033 2.174 1.357 -0.000 N18 9Y1 21 9Y1 O21 O1 O 0 1 N N N 36.362 15.938 46.062 3.351 3.967 -0.004 O21 9Y1 22 9Y1 O22 O2 O 0 1 N N N 37.418 13.955 45.959 5.334 2.965 -0.001 O22 9Y1 23 9Y1 S24 S1 S 0 1 Y N N 41.055 16.266 47.334 3.159 -0.951 0.007 S24 9Y1 24 9Y1 H1 H1 H 0 1 N N N 43.285 24.710 49.206 -4.935 3.182 0.001 H1 9Y1 25 9Y1 H2 H2 H 0 1 N N N 41.366 23.155 49.119 -2.610 2.379 -0.002 H2 9Y1 26 9Y1 H3 H3 H 0 1 N N N 39.961 14.178 46.494 5.300 0.331 0.006 H3 9Y1 27 9Y1 H4 H4 H 0 1 N N N 39.863 21.659 49.504 -2.011 -2.396 -0.003 H4 9Y1 28 9Y1 H5 H5 H 0 1 N N N 43.933 20.077 47.573 -4.022 -1.667 0.004 H5 9Y1 29 9Y1 H6 H6 H 0 1 N N N 45.842 21.633 47.661 -6.342 -0.849 0.006 H6 9Y1 30 9Y1 H7 H7 H 0 1 N N N 35.604 15.444 45.773 3.806 4.819 -0.006 H7 9Y1 31 # 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 9Y1 O22 C20 DOUB N N 1 9Y1 O21 C20 SING N N 2 9Y1 C20 C19 SING N N 3 9Y1 C19 C23 DOUB Y N 4 9Y1 C19 N18 SING Y N 5 9Y1 C23 S24 SING Y N 6 9Y1 N18 C17 DOUB Y N 7 9Y1 S24 C17 SING Y N 8 9Y1 C17 N16 SING N N 9 9Y1 N15 N16 SING Y N 10 9Y1 N15 C07 DOUB Y N 11 9Y1 N16 C05 SING Y N 12 9Y1 C09 C10 DOUB Y N 13 9Y1 C09 C08 SING Y N 14 9Y1 C10 C11 SING Y N 15 9Y1 F01 C02 SING N N 16 9Y1 C07 C08 SING N N 17 9Y1 C07 C06 SING Y N 18 9Y1 C08 C14 DOUB Y N 19 9Y1 C11 F12 SING N N 20 9Y1 C11 C13 DOUB Y N 21 9Y1 C05 C06 DOUB Y N 22 9Y1 C05 C02 SING N N 23 9Y1 C14 C13 SING Y N 24 9Y1 C02 F04 SING N N 25 9Y1 C02 F03 SING N N 26 9Y1 C13 H1 SING N N 27 9Y1 C14 H2 SING N N 28 9Y1 C23 H3 SING N N 29 9Y1 C06 H4 SING N N 30 9Y1 C09 H5 SING N N 31 9Y1 C10 H6 SING N N 32 9Y1 O21 H7 SING N N 33 # 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 9Y1 SMILES ACDLabs 12.01 "c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3" 9Y1 InChI InChI 1.03 "InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)" 9Y1 InChIKey InChI 1.03 QJOXPOLQKMNMLN-UHFFFAOYSA-N 9Y1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3" 9Y1 SMILES CACTVS 3.385 "OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3" 9Y1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(F)F)F" 9Y1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(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 9Y1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid" 9Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic 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 9Y1 "Create component" 2017-06-26 RCSB 9Y1 "Initial release" 2018-01-17 RCSB #