data_BOS
# 
_chem_comp.id                                    BOS 
_chem_comp.name                                  N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-23 
_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                        308.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BOS 
_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        2HD6 
_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 
BOS N1   N1   N 0 1 N N N -5.340 -0.536 15.986 -5.181 -1.040 -1.239 N1   BOS 1  
BOS S1   S1   S 0 1 N N N -5.914 0.842  16.672 -4.838 -0.147 0.113  S1   BOS 2  
BOS O1   O1   O 0 1 N N N -5.360 0.859  17.997 -5.019 -1.028 1.213  O1   BOS 3  
BOS O2   O2   O 0 1 N N N -7.328 0.826  16.534 -5.505 1.095  -0.064 O2   BOS 4  
BOS C1   C1   C 0 1 Y N N -5.240 2.182  15.772 -3.116 0.225  0.076  C1   BOS 5  
BOS C2   C2   C 0 1 Y N N -3.879 2.165  15.410 -2.673 1.378  -0.545 C2   BOS 6  
BOS C3   C3   C 0 1 Y N N -3.329 3.245  14.696 -1.324 1.672  -0.576 C3   BOS 7  
BOS C4   C4   C 0 1 Y N N -4.141 4.363  14.334 -0.412 0.809  0.018  C4   BOS 8  
BOS C5   C5   C 0 1 Y N N -5.512 4.362  14.706 -0.861 -0.348 0.641  C5   BOS 9  
BOS C6   C6   C 0 1 Y N N -6.056 3.278  15.420 -2.212 -0.634 0.673  C6   BOS 10 
BOS N2   N2   N 0 1 N N N -3.623 5.480  13.619 0.954  1.104  -0.011 N2   BOS 11 
BOS C7   C7   C 0 1 N N N -2.349 5.770  13.194 1.858  0.107  -0.086 C7   BOS 12 
BOS O3   O3   O 0 1 N N N -1.365 5.069  13.365 1.485  -1.042 -0.228 O3   BOS 13 
BOS C8   C8   C 0 1 Y N N -2.257 7.088  12.468 3.297  0.409  0.006  C8   BOS 14 
BOS C9   C9   C 0 1 Y N N -1.567 8.147  13.111 3.731  1.728  0.169  C9   BOS 15 
BOS C10  C10  C 0 1 Y N N -1.439 9.405  12.500 5.077  2.003  0.254  C10  BOS 16 
BOS C11  C11  C 0 1 Y N N -1.999 9.643  11.220 6.009  0.978  0.177  C11  BOS 17 
BOS C12  C12  C 0 1 Y N N -2.689 8.606  10.561 5.598  -0.328 0.016  C12  BOS 18 
BOS C13  C13  C 0 1 Y N N -2.833 7.323  11.161 4.243  -0.627 -0.065 C13  BOS 19 
BOS S2   S2   S 0 1 N N N -3.722 6.014  10.297 3.714  -2.296 -0.272 S2   BOS 20 
BOS HN11 1HN1 H 0 0 N N N -4.459 -0.770 16.396 -4.476 -1.257 -1.868 HN11 BOS 21 
BOS HN12 2HN1 H 0 0 N N N -5.223 -0.396 15.003 -6.087 -1.348 -1.399 HN12 BOS 22 
BOS H2   H2   H 0 1 N N N -3.258 1.324  15.680 -3.382 2.049  -1.007 H2   BOS 23 
BOS H3   H3   H 0 1 N N N -2.285 3.229  14.419 -0.978 2.573  -1.062 H3   BOS 24 
BOS H5   H5   H 0 1 N N N -6.141 5.198  14.439 -0.155 -1.022 1.103  H5   BOS 25 
BOS H6   H6   H 0 1 N N N -7.099 3.285  15.699 -2.561 -1.534 1.157  H6   BOS 26 
BOS HN2  HN2  H 0 1 N N N -4.305 6.174  13.386 1.252  2.027  0.022  HN2  BOS 27 
BOS H9   H9   H 0 1 N N N -1.133 7.983  14.086 3.010  2.530  0.229  H9   BOS 28 
BOS H10  H10  H 0 1 N N N -0.910 10.197 13.009 5.410  3.023  0.380  H10  BOS 29 
BOS H11  H11  H 0 1 N N N -1.898 10.612 10.753 7.062  1.205  0.244  H11  BOS 30 
BOS H12  H12  H 0 1 N N N -3.115 8.787  9.585  6.330  -1.120 -0.044 H12  BOS 31 
BOS HS2  HS2  H 0 1 N N N -3.936 6.374  9.066  3.599  -2.665 1.016  HS2  BOS 32 
# 
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 
BOS N1  S1   SING N N 1  
BOS N1  HN11 SING N N 2  
BOS N1  HN12 SING N N 3  
BOS S1  O1   DOUB N N 4  
BOS S1  O2   DOUB N N 5  
BOS S1  C1   SING N N 6  
BOS C1  C2   DOUB Y N 7  
BOS C1  C6   SING Y N 8  
BOS C2  C3   SING Y N 9  
BOS C2  H2   SING N N 10 
BOS C3  C4   DOUB Y N 11 
BOS C3  H3   SING N N 12 
BOS C4  C5   SING Y N 13 
BOS C4  N2   SING N N 14 
BOS C5  C6   DOUB Y N 15 
BOS C5  H5   SING N N 16 
BOS C6  H6   SING N N 17 
BOS N2  C7   SING N N 18 
BOS N2  HN2  SING N N 19 
BOS C7  O3   DOUB N N 20 
BOS C7  C8   SING N N 21 
BOS C8  C9   DOUB Y N 22 
BOS C8  C13  SING Y N 23 
BOS C9  C10  SING Y N 24 
BOS C9  H9   SING N N 25 
BOS C10 C11  DOUB Y N 26 
BOS C10 H10  SING N N 27 
BOS C11 C12  SING Y N 28 
BOS C11 H11  SING N N 29 
BOS C12 C13  DOUB Y N 30 
BOS C12 H12  SING N N 31 
BOS C13 S2   SING N N 32 
BOS S2  HS2  SING N N 33 
# 
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 
BOS SMILES           ACDLabs              10.04 O=C(c1ccccc1S)Nc2ccc(cc2)S(=O)(=O)N                                                                                        
BOS InChI            InChI                1.02b InChI=1/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)/f/h15H,14H2 
BOS InChIKey         InChI                1.02b MRLVIVXGUGNENL-NLMIROKBCZ                                                                                                  
BOS SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1                                                                                      
BOS SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1                                                                                      
BOS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S                                                                                    
BOS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S                                                                                    
# 
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 
BOS "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-sulfamoylphenyl)-2-sulfanylbenzamide  
BOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-sulfamoylphenyl)-2-sulfanyl-benzamide 
# 
