data_STF
# 
_chem_comp.id                                    STF 
_chem_comp.name                                  (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 F3 N O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        291.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     STF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2EXG 
_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 
STF C8  C8  C 0 1 N N R 4.467 6.819  6.841 -1.794 1.034  -0.359 C8  STF 1  
STF S12 S12 S 0 1 N N N 5.501 7.717  5.591 -2.110 -0.777 -0.354 S12 STF 2  
STF C11 C11 C 0 1 N N N 3.997 8.495  4.876 -3.880 -0.695 -0.117 C11 STF 3  
STF N10 N10 N 0 1 N N N 2.834 8.163  5.475 -4.129 0.607  -0.058 N10 STF 4  
STF C9  C9  C 0 1 N N N 3.012 7.167  6.570 -3.219 1.537  -0.161 C9  STF 5  
STF O17 O17 O 0 1 N N N 2.087 6.903  7.304 -3.489 2.721  -0.101 O17 STF 6  
STF S18 S18 S 0 1 N N N 4.206 9.691  3.631 -5.025 -2.029 0.007  S18 STF 7  
STF C7  C7  C 0 1 N N N 4.684 5.346  6.722 -0.889 1.446  0.804  C7  STF 8  
STF C1  C1  C 0 1 Y N N 3.996 4.702  5.568 0.509  0.943  0.554  C1  STF 9  
STF C6  C6  C 0 1 Y N N 4.436 4.807  4.255 1.416  1.731  -0.128 C6  STF 10 
STF C5  C5  C 0 1 Y N N 3.738 4.226  3.181 2.699  1.270  -0.357 C5  STF 11 
STF C4  C4  C 0 1 Y N N 2.600 3.429  3.428 3.075  0.020  0.099  C4  STF 12 
STF C3  C3  C 0 1 Y N N 2.249 3.183  4.772 2.167  -0.771 0.777  C3  STF 13 
STF C2  C2  C 0 1 Y N N 2.946 3.759  5.822 0.885  -0.308 1.008  C2  STF 14 
STF C13 C13 C 0 1 N N N 1.814 2.825  2.267 4.474  -0.483 -0.150 C13 STF 15 
STF F16 F16 F 0 1 N N N 1.722 3.736  1.232 4.963  0.067  -1.340 F16 STF 16 
STF F15 F15 F 0 1 N N N 0.555 2.458  2.632 4.456  -1.878 -0.254 F15 STF 17 
STF F14 F14 F 0 1 N N N 2.463 1.705  1.809 5.301  -0.105 0.913  F14 STF 18 
STF H7  7H  H 0 1 N N N 4.745 7.118  7.862 -1.385 1.363  -1.314 H7  STF 19 
STF H19 9H1 H 0 1 N N N 4.258 10.873 4.169 -6.224 -1.308 0.181  H19 STF 20 
STF H6  6H  H 0 1 N N N 4.259 4.894  7.630 -0.875 2.533  0.885  H6  STF 21 
STF H5  5H  H 0 1 N N N 5.764 5.175  6.605 -1.270 1.017  1.730  H5  STF 22 
STF H4  4H  H 0 1 N N N 5.345 5.353  4.052 1.123  2.708  -0.483 H4  STF 23 
STF H3  3H  H 0 1 N N N 4.073 4.390  2.167 3.408  1.886  -0.890 H3  STF 24 
STF H2  2H  H 0 1 N N N 1.417 2.530  4.988 2.460  -1.748 1.132  H2  STF 25 
STF H1  1H  H 0 1 N N N 2.697 3.496  6.839 0.176  -0.924 1.542  H1  STF 26 
# 
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 
STF C8  S12 SING N N 1  
STF C8  C9  SING N N 2  
STF C8  C7  SING N N 3  
STF C8  H7  SING N N 4  
STF S12 C11 SING N N 5  
STF C11 N10 DOUB N N 6  
STF C11 S18 SING N N 7  
STF N10 C9  SING N N 8  
STF C9  O17 DOUB N N 9  
STF S18 H19 SING N N 10 
STF C7  C1  SING N N 11 
STF C7  H6  SING N N 12 
STF C7  H5  SING N N 13 
STF C1  C6  DOUB Y N 14 
STF C1  C2  SING Y N 15 
STF C6  C5  SING Y N 16 
STF C6  H4  SING N N 17 
STF C5  C4  DOUB Y N 18 
STF C5  H3  SING N N 19 
STF C4  C3  SING Y N 20 
STF C4  C13 SING N N 21 
STF C3  C2  DOUB Y N 22 
STF C3  H2  SING N N 23 
STF C2  H1  SING N N 24 
STF C13 F16 SING N N 25 
STF C13 F15 SING N N 26 
STF C13 F14 SING N N 27 
# 
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 
STF SMILES           ACDLabs              10.04 O=C1N=C(S)SC1Cc2ccc(cc2)C(F)(F)F                                                                                
STF InChI            InChI                1.02b InChI=1/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1/f/h17H 
STF InChIKey         InChI                1.02b HBYVUUWMCCSRBI-CMLGLOJZDH                                                                                       
STF SMILES_CANONICAL CACTVS               3.341 FC(F)(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1                                                                            
STF SMILES           CACTVS               3.341 FC(F)(F)c1ccc(C[CH]2SC(=NC2=O)S)cc1                                                                             
STF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H]2C(=O)N=C(S2)S)C(F)(F)F                                                                         
STF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC2C(=O)N=C(S2)S)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 
STF "SYSTEMATIC NAME" ACDLabs              10.04 (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one     
STF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R)-2-sulfanyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one 
# 
