data_TOS
# 
_chem_comp.id                                    TOS 
_chem_comp.name                                  P-SULFINOTOLUENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O2 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                        156.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOS 
_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        1PPH 
_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 
TOS S    S    S 0 1 N N S -5.930 4.107 23.976 0.253  0.324  -2.027 S    TOS 1  
TOS O1S  O1S  O 0 1 N N N -6.445 2.728 23.583 -1.124 0.413  -2.360 O1S  TOS 2  
TOS O2S  O2S  O 0 1 N N N -7.038 5.067 24.381 0.521  -1.127 -2.395 O2S  TOS 3  
TOS C1   C1   C 0 1 Y N N -4.807 4.007 25.383 0.135  0.178  -0.275 C1   TOS 4  
TOS C2   C2   C 0 1 Y N N -4.493 5.205 26.005 1.266  0.314  0.507  C2   TOS 5  
TOS C3   C3   C 0 1 Y N N -3.528 5.241 26.981 1.174  0.200  1.882  C3   TOS 6  
TOS C4   C4   C 0 1 Y N N -2.887 4.067 27.329 -0.050 -0.048 2.474  C4   TOS 7  
TOS C5   C5   C 0 1 Y N N -3.224 2.850 26.735 -1.180 -0.189 1.691  C5   TOS 8  
TOS C6   C6   C 0 1 Y N N -4.200 2.817 25.753 -1.088 -0.071 0.316  C6   TOS 9  
TOS C    C    C 0 1 N N N -1.782 4.141 28.386 -0.151 -0.172 3.972  C    TOS 10 
TOS HOS2 2HOS H 0 0 N N N -6.716 5.926 24.626 0.604  -1.160 -3.358 HOS2 TOS 11 
TOS H2   H2   H 0 1 N N N -5.014 6.135 25.721 2.223  0.509  0.045  H2   TOS 12 
TOS H3   H3   H 0 1 N N N -3.273 6.193 27.475 2.058  0.306  2.493  H3   TOS 13 
TOS H5   H5   H 0 1 N N N -2.720 1.917 27.040 -2.136 -0.384 2.153  H5   TOS 14 
TOS H6   H6   H 0 1 N N N -4.487 1.864 25.276 -1.972 -0.177 -0.294 H6   TOS 15 
TOS H1   1H   H 0 1 N N N -1.264 3.193 28.666 -0.346 0.808  4.405  H1   TOS 16 
TOS H2A  2H   H 0 1 N N N -1.022 4.893 28.069 -0.965 -0.850 4.226  H2A  TOS 17 
TOS H3A  3H   H 0 1 N N N -2.186 4.623 29.305 0.785  -0.564 4.368  H3A  TOS 18 
# 
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 
TOS S   O1S  DOUB N N 1  
TOS S   O2S  SING N N 2  
TOS S   C1   SING N N 3  
TOS O2S HOS2 SING N N 4  
TOS C1  C2   DOUB Y N 5  
TOS C1  C6   SING Y N 6  
TOS C2  C3   SING Y N 7  
TOS C2  H2   SING N N 8  
TOS C3  C4   DOUB Y N 9  
TOS C3  H3   SING N N 10 
TOS C4  C5   SING Y N 11 
TOS C4  C    SING N N 12 
TOS C5  C6   DOUB Y N 13 
TOS C5  H5   SING N N 14 
TOS C6  H6   SING N N 15 
TOS C   H1   SING N N 16 
TOS C   H2A  SING N N 17 
TOS C   H3A  SING N N 18 
# 
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 
TOS SMILES           ACDLabs              10.04 O=S(O)c1ccc(cc1)C                                               
TOS InChI            InChI                1.02b InChI=1/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)/f/h8H 
TOS InChIKey         InChI                1.02b FXJVNINSOKCNJP-FZOZFQFYCV                                       
TOS SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S@](O)=O                                            
TOS SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](O)=O                                             
TOS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)[S@@](=O)O                                           
TOS SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=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 
TOS "SYSTEMATIC NAME" ACDLabs              10.04 "4-methylbenzenesulfinic acid" 
TOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methylbenzenesulfinic acid" 
# 
