data_D8W
# 
_chem_comp.id                                    D8W 
_chem_comp.name                                  5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N4 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-27 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        320.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D8W 
_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        3D8W 
_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 
D8W C1   C1   C 0 1 Y N N -3.748 7.217  14.930 -3.779 -0.664 0.978  C1   D8W 1  
D8W C2   C2   C 0 1 Y N N -2.652 8.010  15.259 -4.107 -1.984 1.223  C2   D8W 2  
D8W C3   C3   C 0 1 Y N N -1.877 8.530  14.225 -3.579 -2.986 0.430  C3   D8W 3  
D8W C4   C4   C 0 1 Y N N -2.171 8.292  12.886 -2.724 -2.667 -0.609 C4   D8W 4  
D8W C5   C5   C 0 1 Y N N -3.266 7.485  12.557 -2.398 -1.346 -0.854 C5   D8W 5  
D8W C6   C6   C 0 1 Y N N -4.014 6.955  13.595 -2.924 -0.345 -0.060 C6   D8W 6  
D8W S1   S1   S 0 1 N N N -5.314 6.065  13.244 -2.507 1.338  -0.373 S1   D8W 7  
D8W O1   O1   O 0 1 N N N -6.234 6.291  14.344 -2.116 1.408  -1.737 O1   D8W 8  
D8W O2   O2   O 0 1 N N N -5.917 6.548  11.975 -3.559 2.121  0.175  O2   D8W 9  
D8W N1   N1   N 0 1 N N N -4.770 4.671  13.015 -1.155 1.682  0.520  N1   D8W 10 
D8W C7   C7   C 0 1 Y N N -4.794 3.614  13.868 0.042  1.041  0.240  C7   D8W 11 
D8W S2   S2   S 0 1 Y N N -5.929 3.440  15.133 1.574  1.281  1.082  S2   D8W 12 
D8W N2   N2   N 0 1 Y N N -3.919 2.582  13.798 0.237  0.148  -0.688 N2   D8W 13 
D8W N3   N3   N 0 1 Y N N -4.167 1.623  14.817 1.398  -0.333 -0.802 N3   D8W 14 
D8W C8   C8   C 0 1 Y N N -5.209 1.938  15.606 2.312  0.090  0.009  C8   D8W 15 
D8W S3   S3   S 0 1 N N N -5.916 0.903  16.706 3.993  -0.435 0.042  S3   D8W 16 
D8W O3   O3   O 0 1 N N N -5.352 1.221  17.984 4.773  0.691  -0.338 O3   D8W 17 
D8W O4   O4   O 0 1 N N N -7.305 1.148  16.663 4.174  -1.127 1.270  O4   D8W 18 
D8W N4   N4   N 0 1 N N N -5.533 -0.579 16.299 4.179  -1.559 -1.160 N4   D8W 19 
D8W H1   H1   H 0 1 N N N -4.382 6.811  15.704 -4.195 0.119  1.595  H1   D8W 20 
D8W H2   H2   H 0 1 N N N -2.409 8.217  16.291 -4.774 -2.233 2.035  H2   D8W 21 
D8W H3   H3   H 0 1 N N N -1.019 9.138  14.471 -3.834 -4.017 0.622  H3   D8W 22 
D8W H4   H4   H 0 1 N N N -1.560 8.726  12.108 -2.312 -3.450 -1.228 H4   D8W 23 
D8W H5   H5   H 0 1 N N N -3.519 7.282  11.527 -1.730 -1.097 -1.666 H5   D8W 24 
D8W HN1  HN1  H 0 1 N N N -5.280 4.345  12.219 -1.201 2.332  1.238  HN1  D8W 25 
D8W HN4  HN4  H 0 1 N N N -5.452 -0.642 15.304 3.423  -1.803 -1.717 HN4  D8W 26 
D8W HN4A HN4A H 0 0 N N N -4.660 -0.825 16.720 5.043  -1.974 -1.307 HN4A D8W 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 
D8W C1 C2   DOUB Y N 1  
D8W C1 C6   SING Y N 2  
D8W C2 C3   SING N N 3  
D8W C3 C4   DOUB Y N 4  
D8W C4 C5   SING N N 5  
D8W C5 C6   DOUB Y N 6  
D8W C6 S1   SING N N 7  
D8W S1 O1   DOUB Y N 8  
D8W S1 O2   DOUB N N 9  
D8W S1 N1   SING Y N 10 
D8W N1 C7   SING N N 11 
D8W C7 S2   SING N N 12 
D8W C7 N2   DOUB N N 13 
D8W S2 C8   SING N N 14 
D8W N2 N3   SING N N 15 
D8W N3 C8   DOUB N N 16 
D8W C8 S3   SING N N 17 
D8W S3 O3   DOUB Y N 18 
D8W S3 O4   DOUB Y N 19 
D8W S3 N4   SING Y N 20 
D8W C1 H1   SING Y N 21 
D8W C2 H2   SING Y N 22 
D8W C3 H3   SING N N 23 
D8W C4 H4   SING N N 24 
D8W C5 H5   SING N N 25 
D8W N1 HN1  SING N N 26 
D8W N4 HN4  SING N N 27 
D8W N4 HN4A 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 
D8W SMILES           ACDLabs              10.04 O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N                                                                          
D8W InChI            InChI                1.02b InChI=1/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)/f/h12H,9H2 
D8W InChIKey         InChI                1.02b PWDGTQXZLNDOKS-TVNKGWMHCZ                                                                                      
D8W SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1                                                                      
D8W SMILES           CACTVS               3.341 N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1                                                                      
D8W SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N                                                                        
D8W SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N                                                                        
# 
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 
D8W "SYSTEMATIC NAME" ACDLabs              10.04 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide 
D8W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(phenylsulfonylamino)-1,3,4-thiadiazole-2-sulfonamide   
# 
