data_TSU
# 
_chem_comp.id                                    TSU 
_chem_comp.name                                  "PARA-TOLUENE SULFONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        172.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TSU 
_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        1B0D 
_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 
TSU S   S   S 0 1 N N N 10.899 20.185 12.209 0.000  0.091  -1.798 S   TSU 1  
TSU O1  O1  O 0 1 N N N 11.505 20.654 13.422 -1.262 0.628  -2.170 O1  TSU 2  
TSU O2  O2  O 0 1 N N N 10.132 19.011 12.525 1.262  0.626  -2.170 O2  TSU 3  
TSU O3  O3  O 0 1 N N N 11.957 19.794 11.314 -0.000 -1.348 -2.291 O3  TSU 4  
TSU C1  C1  C 0 1 Y N N 9.890  21.441 11.495 0.000  0.046  -0.037 C1  TSU 5  
TSU C2  C2  C 0 1 Y N N 8.932  22.128 12.272 1.197  0.027  0.653  C2  TSU 6  
TSU C3  C3  C 0 1 Y N N 8.126  23.135 11.713 1.197  -0.007 2.035  C3  TSU 7  
TSU C4  C4  C 0 1 Y N N 8.264  23.477 10.360 0.000  -0.022 2.726  C4  TSU 8  
TSU C5  C5  C 0 1 Y N N 9.214  22.799 9.574  -1.197 -0.009 2.035  C5  TSU 9  
TSU C6  C6  C 0 1 Y N N 10.016 21.791 10.141 -1.197 0.029  0.653  C6  TSU 10 
TSU C7  C7  C 0 1 N N N 7.384  24.583 9.742  0.000  -0.060 4.233  C7  TSU 11 
TSU HO3 HO3 H 0 1 N N N 11.555 19.483 10.510 -0.000 -1.313 -3.257 HO3 TSU 12 
TSU H2  H2  H 0 1 N N N 8.810  21.872 13.338 2.132  0.040  0.114  H2  TSU 13 
TSU H3  H3  H 0 1 N N N 7.383  23.658 12.338 2.132  -0.021 2.575  H3  TSU 14 
TSU H5  H5  H 0 1 N N N 9.330  23.058 8.508  -2.132 -0.022 2.575  H5  TSU 15 
TSU H6  H6  H 0 1 N N N 10.756 21.266 9.513  -2.132 0.044  0.114  H6  TSU 16 
TSU H71 1H7 H 0 1 N N N 7.493  24.854 8.666  0.001  0.957  4.622  H71 TSU 17 
TSU H72 2H7 H 0 1 N N N 6.315  24.327 9.931  -0.890 -0.582 4.583  H72 TSU 18 
TSU H73 3H7 H 0 1 N N N 7.505  25.508 10.351 0.889  -0.584 4.583  H73 TSU 19 
# 
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 
TSU S  O1  DOUB N N 1  
TSU S  O2  DOUB N N 2  
TSU S  O3  SING N N 3  
TSU S  C1  SING N N 4  
TSU O3 HO3 SING N N 5  
TSU C1 C2  DOUB Y N 6  
TSU C1 C6  SING Y N 7  
TSU C2 C3  SING Y N 8  
TSU C2 H2  SING N N 9  
TSU C3 C4  DOUB Y N 10 
TSU C3 H3  SING N N 11 
TSU C4 C5  SING Y N 12 
TSU C4 C7  SING N N 13 
TSU C5 C6  DOUB Y N 14 
TSU C5 H5  SING N N 15 
TSU C6 H6  SING N N 16 
TSU C7 H71 SING N N 17 
TSU C7 H72 SING N N 18 
TSU C7 H73 SING N N 19 
# 
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 
TSU SMILES           ACDLabs              10.04 O=S(=O)(O)c1ccc(cc1)C                                                 
TSU InChI            InChI                1.02b InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H 
TSU InChIKey         InChI                1.02b JOXIMZWYDAKGHI-FZOZFQFYCL                                             
TSU SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S](O)(=O)=O                                               
TSU SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](O)(=O)=O                                               
TSU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)O                                                 
TSU SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(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 
TSU "SYSTEMATIC NAME" ACDLabs              10.04 "4-methylbenzenesulfonic acid" 
TSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methylbenzenesulfonic acid" 
# 
