data_03S
# 
_chem_comp.id                                    03S 
_chem_comp.name                                  "methanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-09-30 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        96.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     03S 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3TU7 
_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 
03S S10  S10  S 0 1 N N N 25.188 6.825 23.570 -0.033 -0.000 0.107  S10  03S 1 
03S O11  O11  O 0 1 N N N 25.409 6.422 24.921 -0.434 -1.237 0.680  O11  03S 2 
03S O12  O12  O 0 1 N N N 24.825 8.180 23.298 -0.434 1.237  0.681  O12  03S 3 
03S C13  C13  C 0 1 N N N 23.973 5.780 22.872 1.750  0.000  -0.224 C13  03S 4 
03S H113 H113 H 0 0 N N N 23.789 6.076 21.829 2.014  -0.890 -0.796 H113 03S 5 
03S H213 H213 H 0 0 N N N 24.325 4.738 22.901 2.014  0.890  -0.796 H213 03S 6 
03S H313 H313 H 0 0 N N N 23.040 5.868 23.448 2.296  -0.000 0.720  H313 03S 7 
03S OXT  OXT  O 0 1 N Y N ?      ?     ?      -0.676 0.000  -1.273 OXT  03S 8 
03S HXT  HXT  H 0 1 N Y N ?      ?     ?      -1.643 0.000  -1.256 HXT  03S 9 
# 
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 
03S S10 O11  DOUB N N 1 
03S O12 S10  DOUB N N 2 
03S C13 S10  SING N N 3 
03S C13 H113 SING N N 4 
03S C13 H213 SING N N 5 
03S C13 H313 SING N N 6 
03S S10 OXT  SING N N 7 
03S OXT HXT  SING N N 8 
# 
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 
03S SMILES           ACDLabs              12.01 "O=S(=O)(O)C"                               
03S InChI            InChI                1.03  "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" 
03S InChIKey         InChI                1.03  AFVFQIVMOAPDHO-UHFFFAOYSA-N                 
03S SMILES_CANONICAL CACTVS               3.370 "C[S](O)(=O)=O"                             
03S SMILES           CACTVS               3.370 "C[S](O)(=O)=O"                             
03S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CS(=O)(=O)O"                               
03S SMILES           "OpenEye OEToolkits" 1.7.2 "CS(=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 
03S "SYSTEMATIC NAME" ACDLabs              12.01 "methanesulfonic acid" 
03S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "methanesulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
03S "Create component" 2011-09-30 RCSB 
#