data_PMS
# 
_chem_comp.id                                    PMS 
_chem_comp.name                                  "BENZYLSULFINIC ACID" 
_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                     PMS 
_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        1SUP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PMS C    C    C 0 1 N N N 22.354 -0.487 21.278 -0.461 -0.961 0.707  C    PMS 1  
PMS C1   C1   C 0 1 Y N N 22.224 -1.981 21.560 -0.233 -0.487 -0.704 C1   PMS 2  
PMS C2   C2   C 0 1 Y N N 21.957 -2.908 20.616 1.020  -0.601 -1.277 C2   PMS 3  
PMS C3   C3   C 0 1 Y N N 21.808 -4.251 20.662 1.229  -0.166 -2.572 C3   PMS 4  
PMS C4   C4   C 0 1 Y N N 21.992 -4.902 21.883 0.186  0.380  -3.295 C4   PMS 5  
PMS C5   C5   C 0 1 Y N N 22.361 -4.023 22.931 -1.067 0.493  -2.723 C5   PMS 6  
PMS C6   C6   C 0 1 Y N N 22.524 -2.631 22.792 -1.277 0.054  -1.429 C6   PMS 7  
PMS S    S    S 0 1 N N R 21.713 0.174  19.747 -0.144 0.401  1.861  S    PMS 8  
PMS O1S  O1S  O 0 1 N N N 22.814 -0.179 18.745 1.257  0.599  1.987  O1S  PMS 9  
PMS O2S  O2S  O 0 1 N N N 21.654 1.595  19.732 -0.431 -0.297 3.182  O2S  PMS 10 
PMS H1   1H   H 0 1 N N N 21.902 0.077  22.127 0.214  -1.788 0.927  H1   PMS 11 
PMS H2A  2H   H 0 1 N N N 23.427 -0.198 21.369 -1.493 -1.296 0.816  H2A  PMS 12 
PMS H2   H2   H 0 1 N N N 21.836 -2.483 19.605 1.835  -1.028 -0.712 H2   PMS 13 
PMS H3   H3   H 0 1 N N N 21.546 -4.794 19.738 2.208  -0.254 -3.020 H3   PMS 14 
PMS H4   H4   H 0 1 N N N 21.860 -5.990 22.006 0.349  0.720  -4.307 H4   PMS 15 
PMS H5   H5   H 0 1 N N N 22.534 -4.455 23.930 -1.882 0.920  -3.287 H5   PMS 16 
PMS H6   H6   H 0 1 N N N 22.888 -2.046 23.653 -2.256 0.142  -0.981 H6   PMS 17 
PMS HOS2 2HOS H 0 0 N N N 21.313 1.946  18.917 -0.289 0.355  3.881  HOS2 PMS 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 
PMS C   C1   SING N N 1  
PMS C   S    SING N N 2  
PMS C   H1   SING N N 3  
PMS C   H2A  SING N N 4  
PMS C1  C2   DOUB Y N 5  
PMS C1  C6   SING Y N 6  
PMS C2  C3   SING Y N 7  
PMS C2  H2   SING N N 8  
PMS C3  C4   DOUB Y N 9  
PMS C3  H3   SING N N 10 
PMS C4  C5   SING Y N 11 
PMS C4  H4   SING N N 12 
PMS C5  C6   DOUB Y N 13 
PMS C5  H5   SING N N 14 
PMS C6  H6   SING N N 15 
PMS S   O1S  DOUB N N 16 
PMS S   O2S  SING N N 17 
PMS O2S HOS2 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 
PMS SMILES           ACDLabs              10.04 O=S(O)Cc1ccccc1                                                 
PMS InChI            InChI                1.02b InChI=1/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)/f/h8H 
PMS InChIKey         InChI                1.02b NVSONFIVLCXXDH-FZOZFQFYCY                                       
PMS SMILES_CANONICAL CACTVS               3.341 O[S@@](=O)Cc1ccccc1                                             
PMS SMILES           CACTVS               3.341 O[S](=O)Cc1ccccc1                                               
PMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[S@](=O)O                                            
PMS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CS(=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 
PMS "SYSTEMATIC NAME" ACDLabs              10.04 "phenylmethanesulfinic acid" 
PMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethanesulfinic acid" 
# 
