data_C75
# 
_chem_comp.id                                    C75 
_chem_comp.name                                  4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE 
_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                     2007-04-27 
_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                     C75 
_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 
C75 O4   O4   O 0 1 N N N 39.390 22.036 -6.648 -4.927 -2.131 -0.877 O4   C75 1  
C75 S2   S2   S 0 1 N N N 40.385 21.128 -6.148 -5.113 -0.831 -0.334 S2   C75 2  
C75 O3   O3   O 0 1 N N N 40.856 20.294 -7.218 -5.982 0.135  -0.910 O3   C75 3  
C75 N6   N6   N 0 1 N N N 41.612 21.958 -5.539 -5.622 -1.045 1.228  N6   C75 4  
C75 C61  C61  C 0 1 N N N 41.471 23.255 -4.952 -5.874 0.119  2.082  C61  C75 5  
C75 C16  C16  C 0 1 Y N N 39.662 20.128 -4.895 -3.517 -0.087 -0.266 C16  C75 6  
C75 C15  C15  C 0 1 Y N N 39.344 18.783 -5.054 -2.387 -0.885 -0.223 C15  C75 7  
C75 C14  C14  C 0 1 Y N N 38.753 18.084 -4.005 -1.135 -0.310 -0.169 C14  C75 8  
C75 C13  C13  C 0 1 Y N N 38.468 18.751 -2.815 -1.009 1.082  -0.158 C13  C75 9  
C75 C18  C18  C 0 1 Y N N 38.778 20.099 -2.677 -2.154 1.880  -0.201 C18  C75 10 
C75 C17  C17  C 0 1 Y N N 39.374 20.801 -3.715 -3.400 1.291  -0.261 C17  C75 11 
C75 C4   C4   C 0 1 Y N N 37.790 18.165 -1.613 0.328  1.704  -0.100 C4   C75 12 
C75 O2   O2   O 0 1 Y N N 37.520 18.921 -0.504 1.499  1.043  -0.054 O2   C75 13 
C75 C3   C3   C 0 1 Y N N 37.293 16.885 -1.398 0.580  3.047  -0.089 C3   C75 14 
C75 C2   C2   C 0 1 Y N N 36.699 16.893 -0.140 1.968  3.204  -0.028 C2   C75 15 
C75 C1   C1   C 0 1 Y N N 36.844 18.164 0.411  2.513  1.933  -0.008 C1   C75 16 
C75 C6   C6   C 0 1 N N N 36.372 18.633 1.737  3.889  1.621  0.048  C6   C75 17 
C75 C7   C7   C 0 1 N N N 36.557 19.886 2.179  4.293  0.318  0.059  C7   C75 18 
C75 S1   S1   S 0 1 N N N 37.316 21.116 1.359  3.275  -1.134 0.009  S1   C75 19 
C75 C9   C9   C 0 1 N N N 37.146 22.262 2.550  4.636  -2.268 0.061  C9   C75 20 
C75 N3   N3   N 0 1 N N N 37.555 23.463 2.515  4.565  -3.571 0.052  N3   C75 21 
C75 N2   N2   N 0 1 N N N 36.488 21.699 3.559  5.776  -1.510 0.113  N2   C75 22 
C75 C8   C8   C 0 1 N N N 36.158 20.420 3.401  5.662  -0.193 0.108  C8   C75 23 
C75 O1   O1   O 0 1 N N N 35.540 19.828 4.282  6.631  0.544  0.146  O1   C75 24 
C75 H6   H6   H 0 1 N N N 41.980 21.381 -4.810 -5.753 -1.940 1.577  H6   C75 25 
C75 H611 1H61 H 0 0 N N N 41.435 23.160 -3.857 -6.199 -0.217 3.066  H611 C75 26 
C75 H612 2H61 H 0 0 N N N 42.329 23.882 -5.238 -4.959 0.703  2.180  H612 C75 27 
C75 H613 3H61 H 0 0 N N N 40.541 23.720 -5.310 -6.653 0.736  1.633  H613 C75 28 
C75 H15  H15  H 0 1 N N N 39.555 18.283 -5.988 -2.487 -1.960 -0.232 H15  C75 29 
C75 H17  H17  H 0 1 N N N 39.609 21.850 -3.607 -4.286 1.908  -0.299 H17  C75 30 
C75 H14  H14  H 0 1 N N N 38.518 17.035 -4.112 -0.254 -0.934 -0.135 H14  C75 31 
C75 H18  H18  H 0 1 N N N 38.552 20.606 -1.751 -2.064 2.957  -0.193 H18  C75 32 
C75 H3   H3   H 0 1 N N N 37.356 16.047 -2.076 -0.154 3.838  -0.122 H3   C75 33 
C75 H2   H2   H 0 1 N N N 36.208 16.054 0.331  2.510  4.138  -0.005 H2   C75 34 
C75 HA   HA   H 0 1 N N N 35.855 17.933 2.376  4.622  2.414  0.082  HA   C75 35 
C75 H3N  H3N  H 0 1 N N N 37.310 23.914 3.373  3.701  -4.010 0.013  H3N  C75 36 
C75 H2N  H2N  H 0 1 N N N 36.255 22.207 4.388  6.649  -1.932 0.148  H2N  C75 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 
C75 O4  S2   DOUB N N 1  
C75 S2  O3   DOUB N N 2  
C75 S2  N6   SING N N 3  
C75 N6  C61  SING N N 4  
C75 S2  C16  SING N N 5  
C75 C16 C15  SING N N 6  
C75 C15 C14  DOUB N N 7  
C75 C14 C13  SING N N 8  
C75 C13 C18  DOUB N N 9  
C75 C16 C17  DOUB Y N 10 
C75 C18 C17  SING Y N 11 
C75 C13 C4   SING Y N 12 
C75 C4  O2   SING N N 13 
C75 C4  C3   DOUB Y N 14 
C75 C3  C2   SING N N 15 
C75 O2  C1   SING Y N 16 
C75 C2  C1   DOUB N N 17 
C75 C1  C6   SING Y N 18 
C75 C6  C7   DOUB N N 19 
C75 C7  S1   SING N N 20 
C75 S1  C9   SING Y N 21 
C75 C9  N3   DOUB Y N 22 
C75 C9  N2   SING Y N 23 
C75 C7  C8   SING Y N 24 
C75 N2  C8   SING N N 25 
C75 C8  O1   DOUB Y N 26 
C75 N6  H6   SING N N 27 
C75 C61 H611 SING N N 28 
C75 C61 H612 SING N Z 29 
C75 C61 H613 SING N N 30 
C75 C15 H15  SING N N 31 
C75 C17 H17  SING N N 32 
C75 C14 H14  SING N N 33 
C75 C18 H18  SING N N 34 
C75 C3  H3   SING N N 35 
C75 C2  H2   SING N N 36 
C75 C6  HA   SING N N 37 
C75 N3  H3N  SING N N 38 
C75 N2  H2N  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 
C75 SMILES           ACDLabs              10.04 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)NC)cc3                                                                                                   
C75 InChI            InChI                1.02b InChI=1/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-/f/h16,18H/b13-8-,16-15+ 
C75 InChIKey         InChI                1.02b FJJJERLTHDXEPT-PDOYDTAKDI                                                                                                                               
C75 SMILES_CANONICAL CACTVS               3.341 CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O                                                                                                       
C75 SMILES           CACTVS               3.341 CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O                                                                                                         
C75 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)/S1                                                                                                
C75 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)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 
C75 "SYSTEMATIC NAME" ACDLabs              10.04 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide 
C75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-methyl-benzenesulfonamide     
# 
