data_C96
# 
_chem_comp.id                                    C96 
_chem_comp.name                                  4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 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                        363.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C96 
_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 
C96 O4   O4   O 0 1 N N N 5.360  58.990 7.104  6.443  0.429  1.038  O4   C96 1  
C96 S2   S2   S 0 1 N N N 6.047  60.167 7.564  5.779  0.742  -0.178 S2   C96 2  
C96 O3   O3   O 0 1 N N N 7.148  60.453 6.683  5.676  2.063  -0.690 O3   C96 3  
C96 N6   N6   N 0 1 N N N 6.597  59.918 9.046  6.512  -0.161 -1.357 N6   C96 4  
C96 C16  C16  C 0 1 Y N N 4.931  61.528 7.570  4.130  0.142  -0.013 C16  C96 5  
C96 C15  C15  C 0 1 Y N N 5.063  62.548 6.631  3.118  0.689  -0.783 C15  C96 6  
C96 C14  C14  C 0 1 Y N N 4.164  63.612 6.628  1.825  0.225  -0.659 C14  C96 7  
C96 C13  C13  C 0 1 Y N N 3.132  63.643 7.560  1.538  -0.800 0.247  C13  C96 8  
C96 C18  C18  C 0 1 Y N N 2.994  62.613 8.484  2.565  -1.347 1.020  C18  C96 9  
C96 C17  C17  C 0 1 Y N N 3.893  61.559 8.493  3.854  -0.877 0.882  C17  C96 10 
C96 C4   C4   C 0 1 Y N N 2.138  64.762 7.570  0.158  -1.302 0.385  C4   C96 11 
C96 O2   O2   O 0 1 Y N N 1.023  64.801 8.359  -0.911 -0.857 -0.301 O2   C96 12 
C96 C3   C3   C 0 1 Y N N 2.146  65.903 6.774  -0.246 -2.299 1.228  C3   C96 13 
C96 C2   C2   C 0 1 Y N N 1.028  66.657 7.118  -1.622 -2.459 1.046  C2   C96 14 
C96 C1   C1   C 0 1 Y N N 0.348  65.965 8.119  -2.007 -1.543 0.084  C1   C96 15 
C96 C6   C6   C 0 1 N N N -0.917 66.364 8.780  -3.317 -1.361 -0.412 C6   C96 16 
C96 C7   C7   C 0 1 N N N -1.389 65.636 9.809  -3.972 -0.184 -0.191 C7   C96 17 
C96 S1   S1   S 0 1 N N N -0.558 64.395 10.527 -3.378 1.241  0.683  S1   C96 18 
C96 C9   C9   C 0 1 N N N -1.753 64.170 11.656 -4.858 2.186  0.443  C9   C96 19 
C96 N3   N3   N 0 1 N N N -1.706 63.288 12.569 -5.085 3.400  0.866  N3   C96 20 
C96 N2   N2   N 0 1 N N N -2.766 65.029 11.498 -5.716 1.395  -0.274 N2   C96 21 
C96 C8   C8   C 0 1 N N N -2.590 65.873 10.473 -5.317 0.186  -0.628 C8   C96 22 
C96 C20  C20  C 0 1 N N N -1.587 67.656 8.397  -3.991 -2.465 -1.184 C20  C96 23 
C96 O1   O1   O 0 1 N N N -3.400 66.739 10.155 -6.023 -0.570 -1.271 O1   C96 24 
C96 H6N1 1H6N H 0 0 N N N 7.595  59.866 9.027  7.304  -0.680 -1.148 H6N1 C96 25 
C96 H6N2 2H6N H 0 0 N N N 6.314  60.673 9.638  6.150  -0.170 -2.257 H6N2 C96 26 
C96 H17  H17  H 0 1 N N N 3.787  60.763 9.216  4.649  -1.301 1.476  H17  C96 27 
C96 H15  H15  H 0 1 N N N 5.862  62.514 5.905  3.341  1.481  -1.482 H15  C96 28 
C96 H18  H18  H 0 1 N N N 2.183  62.635 9.197  2.351  -2.140 1.722  H18  C96 29 
C96 H14  H14  H 0 1 N N N 4.268  64.408 5.906  1.036  0.653  -1.259 H14  C96 30 
C96 H3   H3   H 0 1 N N N 2.884  66.157 6.027  0.381  -2.858 1.906  H3   C96 31 
C96 H2   H2   H 0 1 N N N 0.740  67.605 6.688  -2.261 -3.165 1.556  H2   C96 32 
C96 H201 1H20 H 0 0 N N N -1.750 68.266 9.298  -4.537 -3.109 -0.495 H201 C96 33 
C96 H202 2H20 H 0 0 N N N -0.946 68.207 7.693  -4.685 -2.033 -1.905 H202 C96 34 
C96 H203 3H20 H 0 0 N N N -2.555 67.440 7.920  -3.239 -3.052 -1.710 H203 C96 35 
C96 H3N1 1H3N H 0 0 N N N -3.574 65.040 12.087 -6.597 1.718  -0.521 H3N1 C96 36 
C96 H3N2 2H3N H 0 0 N N N -2.541 63.357 13.115 -5.935 3.828  0.678  H3N2 C96 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 
C96 S2  O4   DOUB N N 1  
C96 S2  N6   SING N N 2  
C96 S2  C16  SING N N 3  
C96 O3  S2   DOUB N N 4  
C96 N6  H6N1 SING N N 5  
C96 N6  H6N2 SING N N 6  
C96 C16 C17  SING Y N 7  
C96 C16 C15  DOUB Y N 8  
C96 C15 H15  SING N N 9  
C96 C14 C15  SING Y N 10 
C96 C14 H14  SING N N 11 
C96 C13 C14  DOUB Y N 12 
C96 C13 C4   SING N N 13 
C96 C18 C13  SING Y N 14 
C96 C18 H18  SING N N 15 
C96 C17 C18  DOUB Y N 16 
C96 C17 H17  SING N N 17 
C96 C4  O2   SING Y N 18 
C96 C4  C3   DOUB Y N 19 
C96 O2  C1   SING Y N 20 
C96 C3  C2   SING Y N 21 
C96 C3  H3   SING N N 22 
C96 C2  C1   DOUB Y N 23 
C96 C2  H2   SING N N 24 
C96 C1  C6   SING N N 25 
C96 C6  C7   DOUB N Z 26 
C96 C6  C20  SING N N 27 
C96 C7  S1   SING N N 28 
C96 C7  C8   SING N N 29 
C96 S1  C9   SING N N 30 
C96 C9  N3   DOUB N N 31 
C96 C9  N2   SING N N 32 
C96 N3  H3N2 SING N N 33 
C96 N2  C8   SING N N 34 
C96 N2  H3N1 SING N N 35 
C96 C8  O1   DOUB N N 36 
C96 C20 H201 SING N N 37 
C96 C20 H202 SING N N 38 
C96 C20 H203 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 
C96 SMILES           ACDLabs              10.04 O=C1C(\SC(=[N@H])N1)=C(\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C                                                                                                               
C96 InChI            InChI                1.02b InChI=1/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-/f/h16,18H,17H2/b13-8-,16-15+ 
C96 InChIKey         InChI                1.02b AKFVRSQELXTCFW-KGNHBHARDG                                                                                                                                             
C96 SMILES_CANONICAL CACTVS               3.341 CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3/SC(=N)NC3=O                                                                                                                   
C96 SMILES           CACTVS               3.341 CC(c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3SC(=N)NC3=O                                                                                                                     
C96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C/1\NC(=O)/C(=C(\C)/c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)/S1                                                                                                           
C96 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C1NC(=O)C(=C(C)c2ccc(o2)c3ccc(cc3)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 
C96 "SYSTEMATIC NAME" ACDLabs              10.04 4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide 
C96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-[(1Z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzenesulfonamide      
# 
