data_C94
# 
_chem_comp.id                                    C94 
_chem_comp.name                                  4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 F3 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        417.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C94 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C94 O4   O4   O 0 1 N N N 67.945 64.397 20.145 -5.755 -1.244 -0.023 O4   C94 1  
C94 S2   S2   S 0 1 N N N 68.078 63.840 18.848 -4.919 -0.095 -0.053 S2   C94 2  
C94 O3   O3   O 0 1 N N N 68.484 64.806 17.889 -4.987 0.888  -1.077 O3   C94 3  
C94 N6   N6   N 0 1 N N N 66.751 63.074 18.397 -5.166 0.701  1.378  N6   C94 4  
C94 C16  C16  C 0 1 Y N N 69.331 62.605 18.921 -3.260 -0.687 -0.042 C16  C94 5  
C94 C15  C15  C 0 1 Y N N 70.374 62.655 19.854 -2.208 0.212  -0.036 C15  C94 6  
C94 C24  C24  C 0 1 N N N 70.491 63.810 20.845 -2.485 1.694  -0.040 C24  C94 7  
C94 F26  F26  F 0 1 N N N 70.117 64.948 20.271 -1.275 2.395  -0.032 F26  C94 8  
C94 F27  F27  F 0 1 N N N 71.753 63.916 21.241 -3.211 2.029  -1.187 F27  C94 9  
C94 F25  F25  F 0 1 N N N 69.719 63.575 21.901 -3.227 2.032  1.097  F25  C94 10 
C94 C14  C14  C 0 1 Y N N 71.334 61.640 19.872 -0.906 -0.244 -0.026 C14  C94 11 
C94 C13  C13  C 0 1 Y N N 71.237 60.581 18.977 -0.651 -1.617 -0.023 C13  C94 12 
C94 C18  C18  C 0 1 Y N N 70.184 60.527 18.076 -1.718 -2.519 -0.029 C18  C94 13 
C94 C17  C17  C 0 1 Y N N 69.237 61.532 18.047 -3.014 -2.049 -0.032 C17  C94 14 
C94 C4   C4   C 0 1 Y N N 72.224 59.456 18.972 0.739  -2.113 -0.013 C4   C94 15 
C94 O2   O2   O 0 1 Y N N 71.979 58.236 18.419 1.845  -1.346 -0.006 O2   C94 16 
C94 C3   C3   C 0 1 Y N N 73.525 59.456 19.460 1.115  -3.426 -0.003 C3   C94 17 
C94 C2   C2   C 0 1 Y N N 74.064 58.198 19.195 2.513  -3.454 0.004  C2   C94 18 
C94 C1   C1   C 0 1 Y N N 73.082 57.450 18.552 2.938  -2.138 0.002  C1   C94 19 
C94 C6   C6   C 0 1 N N N 73.186 56.059 18.058 4.280  -1.699 0.010  C6   C94 20 
C94 C7   C7   C 0 1 N N N 72.180 55.553 17.318 4.561  -0.365 0.011  C7   C94 21 
C94 S1   S1   S 0 1 N N N 70.764 56.355 16.977 3.412  0.987  0.003  S1   C94 22 
C94 C9   C9   C 0 1 N N N 70.178 55.067 16.106 4.662  2.243  0.009  C9   C94 23 
C94 N3   N3   N 0 1 N N N 69.040 55.056 15.541 4.470  3.533  0.007  N3   C94 24 
C94 N2   N2   N 0 1 N N N 71.046 54.050 16.057 5.869  1.594  0.017  N2   C94 25 
C94 C8   C8   C 0 1 N N N 72.183 54.292 16.728 5.878  0.272  0.024  C8   C94 26 
C94 O1   O1   O 0 1 N N N 73.112 53.493 16.810 6.911  -0.372 0.037  O1   C94 27 
C94 H6N1 1H6N H 0 0 N N N 66.170 62.914 19.195 -4.448 0.764  2.027  H6N1 C94 28 
C94 H6N2 2H6N H 0 0 N N N 66.255 63.631 17.731 -6.028 1.105  1.566  H6N2 C94 29 
C94 H17  H17  H 0 1 N N N 68.421 61.482 17.342 -3.840 -2.745 -0.033 H17  C94 30 
C94 H14  H14  H 0 1 N N N 72.149 61.678 20.579 -0.086 0.459  -0.022 H14  C94 31 
C94 H18  H18  H 0 1 N N N 70.104 59.694 17.393 -1.528 -3.582 -0.027 H18  C94 32 
C94 H3   H3   H 0 1 N N N 74.025 60.277 19.952 0.457  -4.282 -0.001 H3   C94 33 
C94 H2   H2   H 0 1 N N N 75.061 57.865 19.443 3.139  -4.334 0.013  H2   C94 34 
C94 H6   H6   H 0 1 N N N 74.054 55.459 18.287 5.084  -2.421 0.016  H6   C94 35 
C94 H3N1 1H3N H 0 0 N N N 70.866 53.196 15.570 6.700  2.095  0.021  H3N1 C94 36 
C94 H3N2 2H3N H 0 0 N N N 68.926 54.173 15.085 5.230  4.136  0.012  H3N2 C94 37 
# 
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 
C94 O4  S2   DOUB N N 1  
C94 S2  O3   DOUB N N 2  
C94 S2  N6   SING N N 3  
C94 S2  C16  SING N N 4  
C94 C16 C15  SING N N 5  
C94 C15 C24  SING N N 6  
C94 C24 F26  SING Y N 7  
C94 C24 F27  SING Y N 8  
C94 C24 F25  SING N N 9  
C94 C15 C14  DOUB Y N 10 
C94 C14 C13  SING N N 11 
C94 C13 C18  DOUB N N 12 
C94 C16 C17  DOUB N N 13 
C94 C18 C17  SING Y N 14 
C94 C13 C4   SING N N 15 
C94 C4  O2   SING Y N 16 
C94 C4  C3   DOUB N N 17 
C94 C3  C2   SING Y N 18 
C94 O2  C1   SING N N 19 
C94 C2  C1   DOUB N N 20 
C94 C1  C6   SING Y N 21 
C94 C6  C7   DOUB Y N 22 
C94 C7  S1   SING Y N 23 
C94 S1  C9   SING Y N 24 
C94 C9  N3   DOUB N N 25 
C94 C9  N2   SING Y N 26 
C94 C7  C8   SING N N 27 
C94 N2  C8   SING N N 28 
C94 C8  O1   DOUB N Z 29 
C94 N6  H6N1 SING N N 30 
C94 N6  H6N2 SING N N 31 
C94 C17 H17  SING N N 32 
C94 C14 H14  SING N N 33 
C94 C18 H18  SING N N 34 
C94 C3  H3   SING N N 35 
C94 C2  H2   SING N N 36 
C94 C6  H6   SING N N 37 
C94 N2  H3N1 SING N N 38 
C94 N3  H3N2 SING N N 39 
# 
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 
C94 SMILES           ACDLabs              10.04 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)cc3                                                                                                               
C94 InChI            InChI                1.02b InChI=1/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-/f/h19,21H,20H2/b11-6-,19-14+ 
C94 InChIKey         InChI                1.02b RGVVHQNJKUNSFQ-CLRHJRJCDU                                                                                                                                                    
C94 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O                                                                                                                     
C94 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O                                                                                                                       
C94 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)/S1                                                                                                            
C94 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)S1                                                                                                                  
# 
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 
C94 "SYSTEMATIC NAME" ACDLabs              10.04 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide 
C94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-(trifluoromethyl)benzenesulfonamide      
# 
