data_BSB
# 
_chem_comp.id                                    BSB 
_chem_comp.name                                  N-BENZYL-4-SULFAMOYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-30 
_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                        290.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BSB 
_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        1G4O 
_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 
BSB C01  C01  C 0 1 Y N N -3.848 3.545  14.691 -1.864 -0.000 1.527  C01  BSB 1  
BSB C02  C02  C 0 1 Y N N -4.237 2.365  15.365 -1.330 0.027  2.799  C02  BSB 2  
BSB C03  C03  C 0 1 Y N N -5.574 2.335  15.918 0.041  0.065  2.976  C03  BSB 3  
BSB C04  C04  C 0 1 Y N N -6.412 3.470  15.753 0.886  0.081  1.881  C04  BSB 4  
BSB C05  C05  C 0 1 Y N N -5.977 4.619  15.071 0.365  0.048  0.603  C05  BSB 5  
BSB C06  C06  C 0 1 Y N N -4.700 4.659  14.545 -1.017 0.010  0.418  C06  BSB 6  
BSB C07  C07  C 0 1 N N N -4.186 5.888  13.810 -1.582 -0.020 -0.947 C07  BSB 7  
BSB O08  O08  O 0 1 N N N -4.913 6.857  13.679 -2.787 -0.054 -1.106 O08  BSB 8  
BSB N09  N09  N 0 1 N N N -2.895 5.898  13.301 -0.762 -0.009 -2.016 N09  BSB 9  
BSB C10  C10  C 0 1 N N N -2.219 6.970  12.580 -1.322 -0.039 -3.370 C10  BSB 10 
BSB S11  S11  S 0 1 N N N -6.059 0.832  16.784 0.715  0.101  4.604  S11  BSB 11 
BSB NP2  NP2  N 0 1 N N N -5.629 -0.540 16.095 0.946  -1.468 5.079  NP2  BSB 12 
BSB O13  O13  O 0 1 N N N -7.539 1.091  16.839 -0.317 0.609  5.438  O13  BSB 13 
BSB O14  O14  O 0 1 N N N -5.527 1.129  18.094 2.015  0.660  4.471  O14  BSB 14 
BSB C15  C15  C 0 1 Y N N -1.469 7.902  13.382 -0.201 -0.020 -4.377 C15  BSB 15 
BSB C16  C16  C 0 1 Y N N -1.843 8.070  14.766 0.343  -1.208 -4.827 C16  BSB 16 
BSB C17  C17  C 0 1 Y N N -1.159 8.973  15.631 1.371  -1.191 -5.751 C17  BSB 17 
BSB C18  C18  C 0 1 Y N N -0.075 9.730  15.106 1.853  0.013  -6.227 C18  BSB 18 
BSB C19  C19  C 0 1 Y N N 0.339  9.595  13.720 1.306  1.201  -5.778 C19  BSB 19 
BSB C20  C20  C 0 1 Y N N -0.368 8.667  12.841 0.276  1.184  -4.857 C20  BSB 20 
BSB H01C CH01 H 0 0 N N N -2.834 3.598  14.259 -2.934 -0.030 1.391  H01C BSB 21 
BSB H02C CH02 H 0 0 N N N -3.537 1.516  15.454 -1.984 0.019  3.658  H02C BSB 22 
BSB H04C CH04 H 0 0 N N N -7.433 3.458  16.168 1.956  0.111  2.025  H04C BSB 23 
BSB H05C CH05 H 0 0 N N N -6.639 5.492  14.948 1.026  0.056  -0.250 H05C BSB 24 
BSB H09N NH09 H 0 0 N N N -2.391 5.028  13.474 0.199  0.017  -1.890 H09N BSB 25 
BSB H101 1H10 H 0 0 N N N -1.561 6.537  11.790 -1.911 -0.947 -3.499 H101 BSB 26 
BSB H102 2H10 H 0 0 N N N -2.954 7.522  11.949 -1.959 0.832  -3.518 H102 BSB 27 
BSB HNP1 1HNP H 0 0 N N N -5.903 -1.391 16.585 1.313  -1.660 5.956  HNP1 BSB 28 
BSB HNP2 2HNP H 0 0 N N N -4.622 -0.544 15.930 0.710  -2.195 4.482  HNP2 BSB 29 
BSB H16C CH16 H 0 0 N N N -2.683 7.486  15.178 -0.032 -2.150 -4.455 H16C BSB 30 
BSB H17C CH17 H 0 0 N N N -1.462 9.083  16.685 1.798  -2.119 -6.101 H17C BSB 31 
BSB H18C CH18 H 0 0 N N N 0.449  10.428 15.779 2.656  0.027  -6.948 H18C BSB 32 
BSB H19C CH19 H 0 0 N N N 1.183  10.192 13.338 1.683  2.143  -6.150 H19C BSB 33 
BSB H20C CH20 H 0 0 N N N -0.074 8.545  11.784 -0.150 2.112  -4.507 H20C BSB 34 
# 
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 
BSB C01 C02  DOUB Y N 1  
BSB C01 C06  SING Y N 2  
BSB C01 H01C SING N N 3  
BSB C02 C03  SING Y N 4  
BSB C02 H02C SING N N 5  
BSB C03 C04  DOUB Y N 6  
BSB C03 S11  SING N N 7  
BSB C04 C05  SING Y N 8  
BSB C04 H04C SING N N 9  
BSB C05 C06  DOUB Y N 10 
BSB C05 H05C SING N N 11 
BSB C06 C07  SING N N 12 
BSB C07 O08  DOUB N N 13 
BSB C07 N09  SING N N 14 
BSB N09 C10  SING N N 15 
BSB N09 H09N SING N N 16 
BSB C10 C15  SING N N 17 
BSB C10 H101 SING N N 18 
BSB C10 H102 SING N N 19 
BSB S11 NP2  SING N N 20 
BSB S11 O13  DOUB N N 21 
BSB S11 O14  DOUB N N 22 
BSB NP2 HNP1 SING N N 23 
BSB NP2 HNP2 SING N N 24 
BSB C15 C16  DOUB Y N 25 
BSB C15 C20  SING Y N 26 
BSB C16 C17  SING Y N 27 
BSB C16 H16C SING N N 28 
BSB C17 C18  DOUB Y N 29 
BSB C17 H17C SING N N 30 
BSB C18 C19  SING Y N 31 
BSB C18 H18C SING N N 32 
BSB C19 C20  DOUB Y N 33 
BSB C19 H19C SING N N 34 
BSB C20 H20C SING N N 35 
# 
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 
BSB SMILES           ACDLabs              10.04 O=S(=O)(N)c2ccc(C(=O)NCc1ccccc1)cc2                                                                                         
BSB InChI            InChI                1.02b InChI=1/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2 
BSB InChIKey         InChI                1.02b CZKNSZUJCJHTTM-GFJIPZKJCU                                                                                                   
BSB SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2                                                                                       
BSB SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2                                                                                       
BSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N                                                                                       
BSB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNC(=O)c2ccc(cc2)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 
BSB "SYSTEMATIC NAME" ACDLabs              10.04 N-benzyl-4-sulfamoylbenzamide          
BSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(phenylmethyl)-4-sulfamoyl-benzamide 
# 
