data_WWL
# 
_chem_comp.id                                    WWL 
_chem_comp.name                                  "5-(phenylsulfonyl)thiophene-2-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-10 
_chem_comp.pdbx_modified_date                    2014-06-27 
_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                        303.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WWL 
_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        4LHI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
WWL O12 O12 O 0 1 N N N 14.880 7.857  13.656 -1.829 -1.699 -1.582 O12 WWL 1  
WWL S10 S10 S 0 1 N N N 16.246 7.288  13.561 -1.826 -1.357 -0.203 S10 WWL 2  
WWL O11 O11 O 0 1 N N N 16.427 6.887  12.085 -2.207 -2.263 0.823  O11 WWL 3  
WWL C7  C7  C 0 1 Y N N 16.301 5.772  14.449 -0.185 -0.837 0.176  C7  WWL 4  
WWL S8  S8  S 0 1 Y N N 15.042 5.220  15.280 0.974  -0.207 -0.987 S8  WWL 5  
WWL C5  C5  C 0 1 Y N N 17.273 3.910  15.324 1.671  -0.399 1.447  C5  WWL 6  
WWL C6  C6  C 0 1 Y N N 17.476 5.079  14.533 0.366  -0.857 1.391  C6  WWL 7  
WWL C9  C9  C 0 1 Y N N 15.911 3.894  15.734 2.179  -0.007 0.278  C9  WWL 8  
WWL S2  S2  S 0 1 N N N 15.161 2.690  16.733 3.808  0.621  0.038  S2  WWL 9  
WWL O3  O3  O 0 1 N N N 13.678 2.838  16.638 4.232  1.129  1.296  O3  WWL 10 
WWL N4  N4  N 0 1 N N N 15.727 1.239  16.102 4.787  -0.671 -0.299 N4  WWL 11 
WWL O1  O1  O 0 1 N N N 15.667 2.768  18.132 3.764  1.410  -1.144 O1  WWL 12 
WWL C13 C13 C 0 1 Y N N 17.592 8.400  13.980 -2.871 0.052  -0.037 C13 WWL 13 
WWL C18 C18 C 0 1 Y N N 18.703 8.420  13.124 -3.457 0.338  1.182  C18 WWL 14 
WWL C17 C17 C 0 1 Y N N 19.801 9.256  13.411 -4.277 1.443  1.312  C17 WWL 15 
WWL C16 C16 C 0 1 Y N N 19.762 10.065 14.561 -4.510 2.263  0.224  C16 WWL 16 
WWL C15 C15 C 0 1 Y N N 18.659 10.029 15.422 -3.922 1.978  -0.995 C15 WWL 17 
WWL C14 C14 C 0 1 Y N N 17.542 9.171  15.141 -3.099 0.875  -1.124 C14 WWL 18 
WWL H1  H1  H 0 1 N N N 18.020 3.169  15.568 2.236  -0.364 2.367  H1  WWL 19 
WWL H2  H2  H 0 1 N N N 18.409 5.370  14.074 -0.167 -1.202 2.265  H2  WWL 20 
WWL H3  H3  H 0 1 N N N 15.342 0.476  16.622 4.415  -1.566 -0.330 H3  WWL 21 
WWL H4  H4  H 0 1 N N N 15.451 1.162  15.144 5.733  -0.533 -0.464 H4  WWL 22 
WWL H5  H5  H 0 1 N N N 18.717 7.794  12.244 -3.275 -0.303 2.032  H5  WWL 23 
WWL H6  H6  H 0 1 N N N 20.660 9.275  12.757 -4.735 1.666  2.264  H6  WWL 24 
WWL H7  H7  H 0 1 N N N 20.591 10.721 14.782 -5.150 3.127  0.325  H7  WWL 25 
WWL H8  H8  H 0 1 N N N 18.648 10.651 16.305 -4.105 2.618  -1.845 H8  WWL 26 
WWL H9  H9  H 0 1 N N N 16.692 9.124  15.806 -2.638 0.654  -2.075 H9  WWL 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 
WWL O11 S10 DOUB N N 1  
WWL C18 C17 DOUB Y N 2  
WWL C18 C13 SING Y N 3  
WWL C17 C16 SING Y N 4  
WWL S10 O12 DOUB N N 5  
WWL S10 C13 SING N N 6  
WWL S10 C7  SING N N 7  
WWL C13 C14 DOUB Y N 8  
WWL C7  C6  DOUB Y N 9  
WWL C7  S8  SING Y N 10 
WWL C6  C5  SING Y N 11 
WWL C16 C15 DOUB Y N 12 
WWL C14 C15 SING Y N 13 
WWL S8  C9  SING Y N 14 
WWL C5  C9  DOUB Y N 15 
WWL C9  S2  SING N N 16 
WWL N4  S2  SING N N 17 
WWL O3  S2  DOUB N N 18 
WWL S2  O1  DOUB N N 19 
WWL C5  H1  SING N N 20 
WWL C6  H2  SING N N 21 
WWL N4  H3  SING N N 22 
WWL N4  H4  SING N N 23 
WWL C18 H5  SING N N 24 
WWL C17 H6  SING N N 25 
WWL C16 H7  SING N N 26 
WWL C15 H8  SING N N 27 
WWL C14 H9  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 
WWL SMILES           ACDLabs              12.01 "O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2"                                                       
WWL InChI            InChI                1.03  "InChI=1S/C10H9NO4S3/c11-18(14,15)10-7-6-9(16-10)17(12,13)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15)" 
WWL InChIKey         InChI                1.03  TZFKMKMXMWYTNS-UHFFFAOYSA-N                                                                  
WWL SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2"                                                   
WWL SMILES           CACTVS               3.385 "N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2"                                                   
WWL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N"                                                     
WWL SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)c2ccc(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 
WWL "SYSTEMATIC NAME" ACDLabs              12.01 "5-(phenylsulfonyl)thiophene-2-sulfonamide" 
WWL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(phenylsulfonyl)thiophene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WWL "Create component" 2013-07-10 PDBJ 
WWL "Initial release"  2014-07-02 RCSB 
# 
