data_SBS
# 
_chem_comp.id                                    SBS 
_chem_comp.name                                  (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        371.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SBS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IF8 
_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 
SBS C01  C01  C 0 1 N N N -0.693 8.131  12.634 -1.585 0.258  3.749  C01  SBS 1  
SBS C02  C02  C 0 1 N N S -1.324 6.959  13.485 -0.866 0.368  2.403  C02  SBS 2  
SBS C03  C03  C 0 1 N N N -2.653 6.488  12.888 -1.801 -0.100 1.286  C03  SBS 3  
SBS N04  N04  N 0 1 N N N -2.996 5.167  13.583 -1.112 0.005  -0.002 N04  SBS 4  
SBS C05  C05  C 0 1 N N N -4.352 5.113  14.112 -1.746 -0.354 -1.136 C05  SBS 5  
SBS O06  O06  O 0 1 N N N -5.082 6.097  13.951 -2.888 -0.767 -1.089 O06  SBS 6  
SBS C07  C07  C 0 1 Y N N -4.764 3.931  14.789 -1.051 -0.248 -2.437 C07  SBS 7  
SBS C08  C08  C 0 1 Y N N -3.871 2.829  14.944 -1.704 -0.620 -3.613 C08  SBS 8  
SBS C09  C09  C 0 1 Y N N -4.272 1.638  15.634 -1.050 -0.518 -4.823 C09  SBS 9  
SBS C10  C10  C 0 1 Y N N -5.604 1.514  16.202 0.249  -0.048 -4.873 C10  SBS 10 
SBS C11  C11  C 0 1 Y N N -6.485 2.634  16.031 0.902  0.322  -3.711 C11  SBS 11 
SBS C12  C12  C 0 1 Y N N -6.076 3.809  15.341 0.258  0.230  -2.495 C12  SBS 12 
SBS S13  S13  S 0 1 N N N -6.115 0.234  17.007 1.077  0.078  -6.423 S13  SBS 13 
SBS O14  O14  O 0 1 N N N -5.522 0.244  18.334 2.466  0.057  -6.122 O14  SBS 14 
SBS O15  O15  O 0 1 N N N -7.544 0.317  17.129 0.411  -0.827 -7.292 O15  SBS 15 
SBS NP6  NP6  N 0 1 N N N -5.828 -1.103 16.289 0.770  1.589  -7.027 NP6  SBS 16 
SBS NP7  NP7  N 0 1 Y N N 0.601  8.497  13.244 -0.690 0.706  4.819  NP7  SBS 17 
SBS C18  C18  C 0 1 Y N N 1.820  7.862  12.956 -0.593 1.993  5.274  C18  SBS 18 
SBS C19  C19  C 0 1 Y N N 2.884  8.531  13.787 0.317  2.062  6.258  C19  SBS 19 
SBS C20  C20  C 0 1 Y N N 0.839  9.481  14.164 0.173  -0.104 5.519  C20  SBS 20 
SBS C21  C21  C 0 1 Y N N -0.067 10.427 14.794 0.474  -1.461 5.459  C21  SBS 21 
SBS C22  C22  C 0 1 Y N N 0.423  11.367 15.748 1.416  -1.991 6.313  C22  SBS 22 
SBS C23  C23  C 0 1 Y N N 1.828  11.381 16.091 2.074  -1.184 7.231  C23  SBS 23 
SBS C24  C24  C 0 1 Y N N 2.742  10.439 15.459 1.798  0.151  7.304  C24  SBS 24 
SBS C25  C25  C 0 1 Y N N 2.237  9.486  14.489 0.846  0.710  6.448  C25  SBS 25 
SBS C26  C26  C 0 1 N N N -1.606 7.434  14.937 0.386  -0.508 2.421  C26  SBS 26 
SBS HC11 1HC1 H 0 0 N N N -0.602 7.876  11.552 -2.478 0.883  3.736  HC11 SBS 27 
SBS HC12 2HC1 H 0 0 N N N -1.379 9.002  12.526 -1.870 -0.779 3.925  HC12 SBS 28 
SBS HC2  HC2  H 0 1 N N N -0.588 6.121  13.478 -0.581 1.405  2.227  HC2  SBS 29 
SBS HC31 1HC3 H 0 0 N N N -3.464 7.249  12.960 -2.086 -1.137 1.462  HC31 SBS 30 
SBS HC32 2HC3 H 0 0 N N N -2.635 6.410  11.775 -2.693 0.525  1.273  HC32 SBS 31 
SBS HN4  HN4  H 0 1 N N N -2.362 4.374  13.686 -0.200 0.334  -0.040 HN4  SBS 32 
SBS HC8  HC8  H 0 1 N N N -2.853 2.899  14.523 -2.719 -0.988 -3.575 HC8  SBS 33 
SBS HC9  HC9  H 0 1 N N N -3.549 0.810  15.728 -1.554 -0.805 -5.734 HC9  SBS 34 
SBS H11  H11  H 0 1 N N N -7.507 2.590  16.442 1.917  0.688  -3.757 H11  SBS 35 
SBS H12  H12  H 0 1 N N N -6.790 4.642  15.231 0.769  0.520  -1.588 H12  SBS 36 
SBS HN61 1HN6 H 0 0 N N N -6.154 -1.921 16.803 1.143  1.854  -7.882 HN61 SBS 37 
SBS HN62 2HN6 H 0 0 N N N -4.835 -1.188 16.068 0.218  2.208  -6.525 HN62 SBS 38 
SBS H18  H18  H 0 1 N N N 1.919  7.028  12.240 -1.164 2.829  4.898  H18  SBS 39 
SBS H19  H19  H 0 1 N N N 3.968  8.349  13.868 0.605  2.948  6.805  H19  SBS 40 
SBS H21  H21  H 0 1 N N N -1.141 10.431 14.544 -0.032 -2.097 4.748  H21  SBS 41 
SBS H22  H22  H 0 1 N N N -0.278 12.077 16.216 1.646  -3.045 6.267  H22  SBS 42 
SBS H23  H23  H 0 1 N N N 2.201  12.107 16.832 2.810  -1.616 7.893  H23  SBS 43 
SBS H24  H24  H 0 1 N N N 3.815  10.447 15.714 2.314  0.773  8.020  H24  SBS 44 
SBS H261 1H26 H 0 0 N N N -2.051 6.606  15.537 0.101  -1.546 2.597  H261 SBS 45 
SBS H262 2H26 H 0 0 N N N -0.693 7.853  15.421 0.899  -0.430 1.462  H262 SBS 46 
SBS H263 3H26 H 0 0 N N N -2.240 8.350  14.957 1.052  -0.175 3.217  H263 SBS 47 
# 
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 
SBS C01 C02  SING N N 1  
SBS C01 NP7  SING N N 2  
SBS C01 HC11 SING N N 3  
SBS C01 HC12 SING N N 4  
SBS C02 C03  SING N N 5  
SBS C02 C26  SING N N 6  
SBS C02 HC2  SING N N 7  
SBS C03 N04  SING N N 8  
SBS C03 HC31 SING N N 9  
SBS C03 HC32 SING N N 10 
SBS N04 C05  SING N N 11 
SBS N04 HN4  SING N N 12 
SBS C05 O06  DOUB N N 13 
SBS C05 C07  SING N N 14 
SBS C07 C08  DOUB Y N 15 
SBS C07 C12  SING Y N 16 
SBS C08 C09  SING Y N 17 
SBS C08 HC8  SING N N 18 
SBS C09 C10  DOUB Y N 19 
SBS C09 HC9  SING N N 20 
SBS C10 C11  SING Y N 21 
SBS C10 S13  SING N N 22 
SBS C11 C12  DOUB Y N 23 
SBS C11 H11  SING N N 24 
SBS C12 H12  SING N N 25 
SBS S13 O14  DOUB N N 26 
SBS S13 O15  DOUB N N 27 
SBS S13 NP6  SING N N 28 
SBS NP6 HN61 SING N N 29 
SBS NP6 HN62 SING N N 30 
SBS NP7 C18  SING Y N 31 
SBS NP7 C20  SING Y N 32 
SBS C18 C19  DOUB Y N 33 
SBS C18 H18  SING N N 34 
SBS C19 C25  SING Y N 35 
SBS C19 H19  SING N N 36 
SBS C20 C21  DOUB Y N 37 
SBS C20 C25  SING Y N 38 
SBS C21 C22  SING Y N 39 
SBS C21 H21  SING N N 40 
SBS C22 C23  DOUB Y N 41 
SBS C22 H22  SING N N 42 
SBS C23 C24  SING Y N 43 
SBS C23 H23  SING N N 44 
SBS C24 C25  DOUB Y N 45 
SBS C24 H24  SING N N 46 
SBS C26 H261 SING N N 47 
SBS C26 H262 SING N N 48 
SBS C26 H263 SING N N 49 
# 
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 
SBS SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3                                                                                                                          
SBS InChI            InChI                1.02b InChI=1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1/f/h21H,20H2 
SBS InChIKey         InChI                1.02b ZFWHOUCRVSOZJE-DXFJFRTQDQ                                                                                                                                              
SBS SMILES_CANONICAL CACTVS               3.341 C[C@@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23                                                                                                                   
SBS SMILES           CACTVS               3.341 C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23                                                                                                                     
SBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3                                                                                                                     
SBS SMILES           "OpenEye OEToolkits" 1.5.0 CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3                                                                                                                          
# 
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 
SBS "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide 
SBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide    
# 
