data_BBS
# 
_chem_comp.id                                    BBS 
_chem_comp.name                                  "4-TERT-BUTYLBENZENESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-31 
_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                        214.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BBS 
_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        1EOJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BBS C1  C1  C 0 1 N N N 22.027 14.153 26.090 1.442  0.030  3.804  C1  BBS 1  
BBS C2  C2  C 0 1 N N N 21.334 15.239 25.322 0.000  0.022  3.294  C2  BBS 2  
BBS C3  C3  C 0 1 N N N 20.844 16.309 26.260 -0.722 -1.216 3.827  C3  BBS 3  
BBS C4  C4  C 0 1 N N N 22.300 15.841 24.330 -0.719 1.281  3.782  C4  BBS 4  
BBS CD2 CD2 C 0 1 Y N N 20.255 14.355 23.283 -1.197 -0.015 1.097  CD2 BBS 5  
BBS CE2 CE2 C 0 1 Y N N 19.100 13.820 22.687 -1.197 -0.040 -0.285 CE2 BBS 6  
BBS CZ  CZ  C 0 1 Y N N 17.954 13.615 23.356 0.000  -0.054 -0.976 CZ  BBS 7  
BBS CE1 CE1 C 0 1 Y N N 17.885 13.900 24.740 1.197  -0.042 -0.285 CE1 BBS 8  
BBS CD1 CD1 C 0 1 Y N N 19.021 14.424 25.367 1.197  -0.012 1.097  CD1 BBS 9  
BBS CG  CG  C 0 1 Y N N 20.198 14.667 24.660 0.000  -0.004 1.788  CG  BBS 10 
BBS S   S   S 0 1 N N N 16.549 13.197 22.404 -0.000 -0.087 -2.737 S   BBS 11 
BBS O1  O1  O 0 1 N N N 16.606 12.321 21.133 1.262  -0.620 -3.114 O1  BBS 12 
BBS O2  O2  O 0 1 N N N 15.761 11.997 23.172 -1.262 -0.619 -3.114 O2  BBS 13 
BBS O3  O3  O 0 1 N Y N 15.335 14.164 22.443 0.000  1.356  -3.220 O3  BBS 14 
BBS H11 1H1 H 0 1 N N N 22.390 13.360 25.395 1.957  0.912  3.425  H11 BBS 15 
BBS H12 2H1 H 0 1 N N N 22.847 14.554 26.729 1.442  0.049  4.894  H12 BBS 16 
BBS H13 3H1 H 0 1 N N N 21.379 13.735 26.896 1.955  -0.867 3.457  H13 BBS 17 
BBS H31 1H3 H 0 1 N N N 20.328 17.116 25.689 -0.210 -2.113 3.480  H31 BBS 18 
BBS H32 2H3 H 0 1 N N N 20.196 15.891 27.066 -0.722 -1.196 4.917  H32 BBS 19 
BBS H33 3H3 H 0 1 N N N 21.664 16.710 26.899 -1.750 -1.221 3.464  H33 BBS 20 
BBS H41 1H4 H 0 1 N N N 21.784 16.648 23.759 -0.204 2.164  3.402  H41 BBS 21 
BBS H42 2H4 H 0 1 N N N 23.237 16.198 24.816 -1.747 1.276  3.418  H42 BBS 22 
BBS H43 3H4 H 0 1 N N N 22.752 15.072 23.660 -0.719 1.301  4.872  H43 BBS 23 
BBS HD2 HD2 H 0 1 N N N 21.171 14.523 22.692 -2.132 -0.004 1.636  HD2 BBS 24 
BBS HE2 HE2 H 0 1 N N N 19.092 13.541 21.619 -2.132 -0.049 -0.825 HE2 BBS 25 
BBS HE1 HE1 H 0 1 N N N 16.963 13.717 25.318 2.132  -0.053 -0.825 HE1 BBS 26 
BBS HD1 HD1 H 0 1 N N N 18.987 14.651 26.445 2.132  -0.003 1.636  HD1 BBS 27 
BBS HO3 HO3 H 0 1 N N N 14.571 13.936 21.925 0.000  1.328  -4.186 HO3 BBS 28 
# 
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 
BBS C1  C2  SING N N 1  
BBS C1  H11 SING N N 2  
BBS C1  H12 SING N N 3  
BBS C1  H13 SING N N 4  
BBS C2  C3  SING N N 5  
BBS C2  C4  SING N N 6  
BBS C2  CG  SING N N 7  
BBS C3  H31 SING N N 8  
BBS C3  H32 SING N N 9  
BBS C3  H33 SING N N 10 
BBS C4  H41 SING N N 11 
BBS C4  H42 SING N N 12 
BBS C4  H43 SING N N 13 
BBS CD2 CE2 DOUB Y N 14 
BBS CD2 CG  SING Y N 15 
BBS CD2 HD2 SING N N 16 
BBS CE2 CZ  SING Y N 17 
BBS CE2 HE2 SING N N 18 
BBS CZ  CE1 DOUB Y N 19 
BBS CZ  S   SING N N 20 
BBS CE1 CD1 SING Y N 21 
BBS CE1 HE1 SING N N 22 
BBS CD1 CG  DOUB Y N 23 
BBS CD1 HD1 SING N N 24 
BBS S   O1  DOUB N N 25 
BBS S   O2  DOUB N N 26 
BBS S   O3  SING N N 27 
BBS O3  HO3 SING N N 28 
# 
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 
BBS SMILES           ACDLabs              10.04 O=S(=O)(O)c1ccc(cc1)C(C)(C)C                                                          
BBS InChI            InChI                1.02b InChI=1/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/f/h11H 
BBS InChIKey         InChI                1.02b LZQMCUIWYRQLOG-WXRBYKJCCP                                                             
BBS SMILES_CANONICAL CACTVS               3.341 CC(C)(C)c1ccc(cc1)[S](O)(=O)=O                                                        
BBS SMILES           CACTVS               3.341 CC(C)(C)c1ccc(cc1)[S](O)(=O)=O                                                        
BBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1ccc(cc1)S(=O)(=O)O                                                          
BBS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1ccc(cc1)S(=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 
BBS "SYSTEMATIC NAME" ACDLabs              10.04 "4-tert-butylbenzenesulfonic acid" 
BBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-tert-butylbenzenesulfonic acid" 
# 
