data_DMS
# 
_chem_comp.id                                    DMS 
_chem_comp.name                                  "DIMETHYL SULFOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 O 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                        78.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DMS 
_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        8TLN 
_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 
DMS S   S   S 0 1 N N N 63.493 46.221 -11.718 0.154  -0.371 0.000  S   DMS 1  
DMS O   O   O 0 1 N N N 64.265 45.747 -12.880 1.390  0.331  0.001  O   DMS 2  
DMS C1  C1  C 0 1 N N N 64.594 47.010 -10.655 -0.864 0.196  1.389  C1  DMS 3  
DMS C2  C2  C 0 1 N N N 62.936 44.782 -10.848 -0.862 0.196  -1.390 C2  DMS 4  
DMS H11 1H1 H 0 1 N N N 64.009 47.368 -9.775  -0.381 -0.073 2.328  H11 DMS 5  
DMS H12 2H1 H 0 1 N N N 65.459 46.367 -10.369 -0.978 1.279  1.337  H12 DMS 6  
DMS H13 3H1 H 0 1 N N N 65.173 47.821 -11.153 -1.845 -0.275 1.336  H13 DMS 7  
DMS H21 1H2 H 0 1 N N N 62.351 45.140 -9.968  -0.378 -0.072 -2.328 H21 DMS 8  
DMS H22 2H2 H 0 1 N N N 62.367 44.072 -11.492 -1.843 -0.275 -1.339 H22 DMS 9  
DMS H23 3H2 H 0 1 N N N 63.764 44.088 -10.571 -0.977 1.279  -1.338 H23 DMS 10 
# 
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 
DMS S  O   DOUB N N 1 
DMS S  C1  SING N N 2 
DMS S  C2  SING N N 3 
DMS C1 H11 SING N N 4 
DMS C1 H12 SING N N 5 
DMS C1 H13 SING N N 6 
DMS C2 H21 SING N N 7 
DMS C2 H22 SING N N 8 
DMS C2 H23 SING N N 9 
# 
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 
DMS SMILES           ACDLabs              10.04 sulfinyldimethane              
DMS InChI            InChI                1.02b InChI=1/C2H6OS/c1-4(2)3/h1-2H3 
DMS InChIKey         InChI                1.02b IAZDPXIOMUYVGZ-UHFFFAOYAR      
DMS SMILES_CANONICAL CACTVS               3.341 C[S](C)=O                      
DMS SMILES           CACTVS               3.341 C[S](C)=O                      
DMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)C                        
DMS SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)C                        
# 
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 
DMS "SYSTEMATIC NAME" ACDLabs              10.04 "dimethyl sulfoxide"  
DMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methylsulfinylmethane 
# 
