data_SBB
# 
_chem_comp.id                                    SBB 
_chem_comp.name                                  N-[2-(1H-INDOL-5-YL)-BUTYL]-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                     SBB 
_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        1IF9 
_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 
SBB C01  C01  C 0 1 Y N N -3.657 3.720  14.658 -1.774 -0.139 3.226  C01  SBB 1  
SBB C02  C02  C 0 1 Y N N -4.007 2.603  15.451 -1.420 -0.041 4.556  C02  SBB 2  
SBB C03  C03  C 0 1 Y N N -5.354 2.419  15.838 -0.098 0.161  4.910  C03  SBB 3  
SBB C04  C04  C 0 1 Y N N -6.264 3.393  15.393 0.877  0.267  3.935  C04  SBB 4  
SBB C05  C05  C 0 1 Y N N -5.900 4.487  14.614 0.537  0.166  2.602  C05  SBB 5  
SBB C06  C06  C 0 1 Y N N -4.589 4.684  14.222 -0.795 -0.033 2.237  C06  SBB 6  
SBB C07  C07  C 0 1 N N N -4.187 5.890  13.346 -1.166 -0.137 0.810  C07  SBB 7  
SBB O08  O08  O 0 1 N N N -5.098 6.587  12.905 -2.327 -0.316 0.496  O08  SBB 8  
SBB N09  N09  N 0 1 N N N -2.820 6.167  13.041 -0.218 -0.035 -0.142 N09  SBB 9  
SBB C10  C10  C 0 1 N N N -2.161 7.229  12.214 -0.587 -0.138 -1.556 C10  SBB 10 
SBB C11  C11  C 0 1 N N S -2.512 8.754  12.167 0.665  0.011  -2.421 C11  SBB 11 
SBB C12  C12  C 0 1 N N N -1.238 9.641  12.258 1.662  -1.095 -2.072 C12  SBB 12 
SBB C13  C13  C 0 1 N N N -1.542 11.075 12.732 2.914  -0.945 -2.937 C13  SBB 13 
SBB S14  S14  S 0 1 N N N -5.878 0.971  16.862 0.344  0.286  6.611  S14  SBB 14 
SBB N15  N15  N 0 1 N N N -5.209 -0.410 16.210 0.694  -1.241 7.145  N15  SBB 15 
SBB O16  O16  O 0 1 N N N -7.343 0.832  16.835 1.575  0.996  6.638  O16  SBB 16 
SBB O17  O17  O 0 1 N N N -5.216 1.182  18.133 -0.842 0.671  7.292  O17  SBB 17 
SBB C18  C18  C 0 1 Y N N -6.612 11.130 10.024 0.303  1.750  -7.218 C18  SBB 18 
SBB C19  C19  C 0 1 Y N N -6.946 11.230 8.720  -0.213 1.104  -8.275 C19  SBB 19 
SBB C20  C20  C 0 1 Y N N -5.369 10.360 10.097 0.185  0.852  -6.067 C20  SBB 20 
SBB N21  N21  N 0 1 Y N N -5.993 10.573 7.959  -0.652 -0.134 -7.896 N21  SBB 21 
SBB C22  C22  C 0 1 Y N N -5.015 10.033 8.775  -0.423 -0.320 -6.551 C22  SBB 22 
SBB C23  C23  C 0 1 Y N N -4.578 9.957  11.190 0.532  0.952  -4.719 C23  SBB 23 
SBB C24  C24  C 0 1 Y N N -3.853 9.286  8.507  -0.669 -1.371 -5.674 C24  SBB 24 
SBB C25  C25  C 0 1 Y N N -3.393 9.201  10.973 0.286  -0.095 -3.876 C25  SBB 25 
SBB C26  C26  C 0 1 Y N N -3.061 8.884  9.618  -0.314 -1.253 -4.348 C26  SBB 26 
SBB HC1  HC1  H 0 1 N N N -2.601 3.846  14.364 -2.806 -0.297 2.951  HC1  SBB 27 
SBB HC2  HC2  H 0 1 N N N -3.235 1.880  15.765 -2.177 -0.123 5.322  HC2  SBB 28 
SBB HC4  HC4  H 0 1 N N N -7.326 3.292  15.671 1.907  0.426  4.218  HC4  SBB 29 
SBB HC5  HC5  H 0 1 N N N -6.667 5.214  14.300 1.300  0.248  1.841  HC5  SBB 30 
SBB HN9  HN9  H 0 1 N N N -2.207 5.487  13.492 0.707  0.107  0.108  HN9  SBB 31 
SBB H101 1H10 H 0 0 N N N -1.073 7.173  12.454 -1.297 0.649  -1.805 H101 SBB 32 
SBB H102 2H10 H 0 0 N N N -2.212 6.870  11.159 -1.043 -1.110 -1.742 H102 SBB 33 
SBB H11  H11  H 0 1 N N N -3.143 8.907  13.073 1.121  0.983  -2.235 H11  SBB 34 
SBB H121 1H12 H 0 0 N N N -0.463 9.163  12.902 1.206  -2.067 -2.258 H121 SBB 35 
SBB H122 2H12 H 0 0 N N N -0.686 9.649  11.288 1.936  -1.018 -1.019 H122 SBB 36 
SBB H131 1H13 H 0 0 N N N -0.628 11.711 12.797 3.625  -1.733 -2.688 H131 SBB 37 
SBB H132 2H13 H 0 0 N N N -2.316 11.553 12.087 2.640  -1.022 -3.989 H132 SBB 38 
SBB H133 3H13 H 0 0 N N N -2.093 11.066 13.701 3.371  0.026  -2.751 H133 SBB 39 
SBB H151 1H15 H 0 0 N N N -5.498 -1.208 16.774 0.962  -1.383 8.067  H151 SBB 40 
SBB H152 2H15 H 0 0 N N N -4.195 -0.345 16.113 0.631  -1.993 6.537  H152 SBB 41 
SBB H18  H18  H 0 1 N N N -7.212 11.572 10.836 0.726  2.744  -7.217 H18  SBB 42 
SBB H19  H19  H 0 1 N N N -7.839 11.755 8.343  -0.272 1.503  -9.277 H19  SBB 43 
SBB H21  H21  H 0 1 N N N -6.009 10.497 6.941  -1.064 -0.784 -8.486 H21  SBB 44 
SBB H23  H23  H 0 1 N N N -4.885 10.232 12.212 0.995  1.852  -4.344 H23  SBB 45 
SBB H24  H24  H 0 1 N N N -3.575 9.026  7.471  -1.135 -2.277 -6.032 H24  SBB 46 
SBB H26  H26  H 0 1 N N N -2.147 8.299  9.419  -0.506 -2.071 -3.669 H26  SBB 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 
SBB C01 C02  DOUB Y N 1  
SBB C01 C06  SING Y N 2  
SBB C01 HC1  SING N N 3  
SBB C02 C03  SING Y N 4  
SBB C02 HC2  SING N N 5  
SBB C03 C04  DOUB Y N 6  
SBB C03 S14  SING N N 7  
SBB C04 C05  SING Y N 8  
SBB C04 HC4  SING N N 9  
SBB C05 C06  DOUB Y N 10 
SBB C05 HC5  SING N N 11 
SBB C06 C07  SING N N 12 
SBB C07 O08  DOUB N N 13 
SBB C07 N09  SING N N 14 
SBB N09 C10  SING N N 15 
SBB N09 HN9  SING N N 16 
SBB C10 C11  SING N N 17 
SBB C10 H101 SING N N 18 
SBB C10 H102 SING N N 19 
SBB C11 C12  SING N N 20 
SBB C11 C25  SING N N 21 
SBB C11 H11  SING N N 22 
SBB C12 C13  SING N N 23 
SBB C12 H121 SING N N 24 
SBB C12 H122 SING N N 25 
SBB C13 H131 SING N N 26 
SBB C13 H132 SING N N 27 
SBB C13 H133 SING N N 28 
SBB S14 N15  SING N N 29 
SBB S14 O16  DOUB N N 30 
SBB S14 O17  DOUB N N 31 
SBB N15 H151 SING N N 32 
SBB N15 H152 SING N N 33 
SBB C18 C19  DOUB Y N 34 
SBB C18 C20  SING Y N 35 
SBB C18 H18  SING N N 36 
SBB C19 N21  SING Y N 37 
SBB C19 H19  SING N N 38 
SBB C20 C22  DOUB Y N 39 
SBB C20 C23  SING Y N 40 
SBB N21 C22  SING Y N 41 
SBB N21 H21  SING N N 42 
SBB C22 C24  SING Y N 43 
SBB C23 C25  DOUB Y N 44 
SBB C23 H23  SING N N 45 
SBB C24 C26  DOUB Y N 46 
SBB C24 H24  SING N N 47 
SBB C25 C26  SING Y N 48 
SBB C26 H26  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 
SBB SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)C(=O)NCC(c2cc3c(cc2)ncc3)CC                                                                                                                          
SBB InChI            InChI                1.02b InChI=1/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1/f/h22H,20H2 
SBB InChIKey         InChI                1.02b FSRPBGBMEKDSIJ-KMNDLGQQDE                                                                                                                                                
SBB SMILES_CANONICAL CACTVS               3.341 CC[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2                                                                                                                   
SBB SMILES           CACTVS               3.341 CC[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2                                                                                                                    
SBB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3                                                                                                                   
SBB SMILES           "OpenEye OEToolkits" 1.5.0 CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3                                                                                                                       
# 
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 
SBB "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide  
SBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 
# 
