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 
# 
