data_BSA
# 
_chem_comp.id                                    BSA 
_chem_comp.name                                  "2-(BENZOYLAMINO)ETHANESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-11 
_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                        229.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BSA 
_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        1YQS 
_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 
BSA C1   C1   C 0 1 Y N N 20.987 -16.753 40.091 -2.827 -0.185 -0.001 C1   BSA 1  
BSA C2   C2   C 0 1 Y N N 22.269 -17.290 40.347 -3.921 -1.051 0.000  C2   BSA 2  
BSA C3   C3   C 0 1 Y N N 22.489 -18.104 41.463 -5.202 -0.539 0.000  C3   BSA 3  
BSA C4   C4   C 0 1 Y N N 21.435 -18.409 42.317 -5.403 0.830  -0.001 C4   BSA 4  
BSA C5   C5   C 0 1 Y N N 20.138 -17.884 42.115 -4.322 1.694  -0.002 C5   BSA 5  
BSA C6   C6   C 0 1 Y N N 19.942 -17.107 40.979 -3.036 1.195  0.004  C6   BSA 6  
BSA C7   C7   C 0 1 N N N 22.101 -13.798 36.874 1.970  0.730  -0.001 C7   BSA 7  
BSA S8   S8   S 0 1 N N N 23.856 -13.985 36.868 3.658  0.065  0.000  S8   BSA 8  
BSA N9   N9   N 0 1 N N N 21.450 -16.073 37.802 -0.396 0.112  -0.001 N9   BSA 9  
BSA C10  C10  C 0 1 N N N 21.359 -15.148 36.683 0.967  -0.425 0.000  C10  BSA 10 
BSA O11  O11  O 0 1 N N N 24.221 -14.917 37.886 4.524  1.316  -0.001 O11  BSA 11 
BSA O12  O12  O 0 1 N N N 24.518 -12.670 37.189 3.982  -0.543 -1.243 O12  BSA 12 
BSA C13  C13  C 0 1 N N N 20.634 -15.895 38.941 -1.451 -0.727 0.000  C13  BSA 13 
BSA O14  O14  O 0 1 N N N 19.794 -15.030 38.892 -1.272 -1.929 0.001  O14  BSA 14 
BSA O15  O15  O 0 1 N N N 24.046 -14.425 35.476 3.981  -0.541 1.244  O15  BSA 15 
BSA H2   H2   H 0 1 N N N 23.109 -17.070 39.666 -3.766 -2.120 0.000  H2   BSA 16 
BSA H3   H3   H 0 1 N N N 23.495 -18.506 41.669 -6.050 -1.208 0.000  H3   BSA 17 
BSA H4   H4   H 0 1 N N N 21.631 -19.079 43.170 -6.408 1.226  -0.002 H4   BSA 18 
BSA H5   H5   H 0 1 N N N 19.309 -18.073 42.817 -4.486 2.761  -0.002 H5   BSA 19 
BSA H6   H6   H 0 1 N N N 18.916 -16.757 40.774 -2.193 1.870  0.004  H6   BSA 20 
BSA H71  1H7  H 0 1 N N N 21.756 -13.277 37.797 1.820  1.342  0.889  H71  BSA 21 
BSA H72  2H7  H 0 1 N N N 21.774 -13.049 36.114 1.821  1.340  -0.891 H72  BSA 22 
BSA HN9  HN9  H 0 1 N N N 22.097 -16.860 37.787 -0.539 1.071  -0.001 HN9  BSA 23 
BSA H101 1H10 H 0 0 N N N 20.290 -14.963 36.425 1.117  -1.037 -0.890 H101 BSA 24 
BSA H102 2H10 H 0 0 N N N 21.704 -15.645 35.746 1.116  -1.036 0.890  H102 BSA 25 
BSA H11  H11  H 0 1 N N N 25.165 -15.017 37.882 5.444  1.020  0.000  H11  BSA 26 
# 
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 
BSA C1  C2   DOUB Y N 1  
BSA C1  C6   SING Y N 2  
BSA C1  C13  SING N N 3  
BSA C2  C3   SING Y N 4  
BSA C2  H2   SING N N 5  
BSA C3  C4   DOUB Y N 6  
BSA C3  H3   SING N N 7  
BSA C4  C5   SING Y N 8  
BSA C4  H4   SING N N 9  
BSA C5  C6   DOUB Y N 10 
BSA C5  H5   SING N N 11 
BSA C6  H6   SING N N 12 
BSA C7  S8   SING N N 13 
BSA C7  C10  SING N N 14 
BSA C7  H71  SING N N 15 
BSA C7  H72  SING N N 16 
BSA S8  O11  SING N N 17 
BSA S8  O12  DOUB N N 18 
BSA S8  O15  DOUB N N 19 
BSA N9  C10  SING N N 20 
BSA N9  C13  SING N N 21 
BSA N9  HN9  SING N N 22 
BSA C10 H101 SING N N 23 
BSA C10 H102 SING N N 24 
BSA O11 H11  SING N N 25 
BSA C13 O14  DOUB N N 26 
# 
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 
BSA SMILES           ACDLabs              10.04 O=C(NCCS(=O)(=O)O)c1ccccc1                                                                           
BSA InChI            InChI                1.02b InChI=1/C9H11NO4S/c11-9(8-4-2-1-3-5-8)10-6-7-15(12,13)14/h1-5H,6-7H2,(H,10,11)(H,12,13,14)/f/h10,12H 
BSA InChIKey         InChI                1.02b ABUKAMCDAHVPSR-QIQUEDJNCA                                                                            
BSA SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)CCNC(=O)c1ccccc1                                                                         
BSA SMILES           CACTVS               3.341 O[S](=O)(=O)CCNC(=O)c1ccccc1                                                                         
BSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)NCCS(=O)(=O)O                                                                         
BSA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)NCCS(=O)(=O)O                                                                         
# 
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 
BSA "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(phenylcarbonyl)amino]ethanesulfonic acid" 
BSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-benzamidoethanesulfonic acid"               
# 
