data_WF4
# 
_chem_comp.id                                    WF4 
_chem_comp.name                                  "4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 F3 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-24 
_chem_comp.pdbx_modified_date                    2015-01-16 
_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                        287.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WF4 
_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        4WF4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
WF4 C01 C1  C 0 1 N N N -10.675 19.315 10.195 3.980  2.395  0.002  C01 WF4 1  
WF4 C02 C2  C 0 1 Y N N -9.281  19.926 10.162 3.060  1.202  0.000  C02 WF4 2  
WF4 C03 C3  C 0 1 Y N N -8.534  20.114 9.015  3.514  -0.091 -0.001 C03 WF4 3  
WF4 C04 C4  C 0 1 N N N -8.861  19.783 7.498  4.915  -0.513 -0.001 C04 WF4 4  
WF4 O05 O1  O 0 1 N N N -8.118  20.308 6.647  5.802  0.320  0.000  O05 WF4 5  
WF4 O06 O2  O 0 1 N N N -9.822  19.020 7.268  5.224  -1.827 -0.001 O06 WF4 6  
WF4 S07 S1  S 0 1 Y N N -6.992  20.852 9.502  2.108  -1.154 -0.001 S07 WF4 7  
WF4 C08 C5  C 0 1 Y N N -7.429  20.867 11.218 1.068  0.202  0.000  C08 WF4 8  
WF4 C09 C6  C 0 1 Y N N -6.540  21.387 12.276 -0.408 0.131  0.000  C09 WF4 9  
WF4 C10 C7  C 0 1 Y N N -5.124  21.441 12.197 -1.167 1.303  -0.004 C10 WF4 10 
WF4 C11 C8  C 0 1 Y N N -4.298  21.928 13.218 -2.545 1.229  -0.004 C11 WF4 11 
WF4 C12 C9  C 0 1 Y N N -4.870  22.398 14.392 -3.175 -0.003 0.000  C12 WF4 12 
WF4 C13 C10 C 0 1 N N N -4.046  22.951 15.565 -4.680 -0.075 0.000  C13 WF4 13 
WF4 F14 F1  F 0 1 N N N -2.827  22.485 15.589 -5.145 -0.103 -1.319 F14 WF4 14 
WF4 F15 F2  F 0 1 N N N -4.596  22.631 16.700 -5.091 -1.236 0.664  F15 WF4 15 
WF4 F16 F3  F 0 1 N N N -3.973  24.256 15.562 -5.201 1.046  0.655  F16 WF4 16 
WF4 C17 C11 C 0 1 Y N N -6.233  22.354 14.498 -2.429 -1.168 0.005  C17 WF4 17 
WF4 C18 C12 C 0 1 Y N N -7.010  21.872 13.487 -1.051 -1.109 -0.001 C18 WF4 18 
WF4 N19 N1  N 0 1 Y N N -8.658  20.350 11.390 1.758  1.308  0.005  N19 WF4 19 
WF4 H1  H1  H 0 1 N N N -11.037 19.282 11.233 4.206  2.678  1.030  H1  WF4 20 
WF4 H2  H2  H 0 1 N N N -11.358 19.928 9.588  4.905  2.141  -0.516 H2  WF4 21 
WF4 H3  H3  H 0 1 N N N -10.638 18.294 9.787  3.496  3.228  -0.507 H3  WF4 22 
WF4 H4  H4  H 0 1 N N N -9.909  18.893 6.331  6.163  -2.057 -0.001 H4  WF4 23 
WF4 H5  H5  H 0 1 N N N -4.654  21.084 11.293 -0.676 2.265  -0.007 H5  WF4 24 
WF4 H6  H6  H 0 1 N N N -3.225  21.938 13.093 -3.132 2.135  -0.008 H6  WF4 25 
WF4 H7  H7  H 0 1 N N N -6.704  22.709 15.403 -2.927 -2.126 0.009  H7  WF4 26 
WF4 H8  H8  H 0 1 N N N -8.079  21.868 13.642 -0.470 -2.019 -0.002 H8  WF4 27 
# 
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 
WF4 O05 C04 DOUB N N 1  
WF4 O06 C04 SING N N 2  
WF4 C04 C03 SING N N 3  
WF4 C03 S07 SING Y N 4  
WF4 C03 C02 DOUB Y N 5  
WF4 S07 C08 SING Y N 6  
WF4 C02 C01 SING N N 7  
WF4 C02 N19 SING Y N 8  
WF4 C08 N19 DOUB Y N 9  
WF4 C08 C09 SING N N 10 
WF4 C10 C09 DOUB Y N 11 
WF4 C10 C11 SING Y N 12 
WF4 C09 C18 SING Y N 13 
WF4 C11 C12 DOUB Y N 14 
WF4 C18 C17 DOUB Y N 15 
WF4 C12 C17 SING Y N 16 
WF4 C12 C13 SING N N 17 
WF4 F16 C13 SING N N 18 
WF4 C13 F14 SING N N 19 
WF4 C13 F15 SING N N 20 
WF4 C01 H1  SING N N 21 
WF4 C01 H2  SING N N 22 
WF4 C01 H3  SING N N 23 
WF4 O06 H4  SING N N 24 
WF4 C10 H5  SING N N 25 
WF4 C11 H6  SING N N 26 
WF4 C17 H7  SING N N 27 
WF4 C18 H8  SING N N 28 
# 
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 
WF4 SMILES           ACDLabs              12.01 "FC(F)(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2"                                                          
WF4 InChI            InChI                1.03  "InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)" 
WF4 InChIKey         InChI                1.03  DRFFZMPSUPHSJN-UHFFFAOYSA-N                                                                     
WF4 SMILES_CANONICAL CACTVS               3.385 "Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F"                                                            
WF4 SMILES           CACTVS               3.385 "Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F"                                                            
WF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)O"                                                          
WF4 SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)O"                                                          
# 
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 
WF4 "SYSTEMATIC NAME" ACDLabs              12.01 "4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid" 
WF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-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 
WF4 "Create component" 2014-09-24 PDBJ 
WF4 "Initial release"  2015-01-21 RCSB 
# 
