data_DSS
# 
_chem_comp.id                                    DSS 
_chem_comp.name                                  "METHYL METHYLSULFINYLMETHYL SULFIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-19 
_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                        124.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSS 
_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        1D7I 
_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 
DSS S   S   S 0 1 N N S 63.560 -22.164 -28.064 0.143  -0.322 -1.292 S   DSS 1  
DSS O   O   O 0 1 N N N 63.083 -23.206 -27.118 1.259  0.533  -1.497 O   DSS 2  
DSS C1  C1  C 0 1 N N N 62.703 -22.383 -29.606 -1.168 0.101  -2.471 C1  DSS 3  
DSS C2  C2  C 0 1 N N N 62.840 -20.663 -27.630 -0.677 0.116  0.263  C2  DSS 4  
DSS S3  S3  S 0 1 N N N 63.404 -19.283 -28.641 0.440  -0.215 1.652  S3  DSS 5  
DSS C4  C4  C 0 1 N N N 63.013 -17.922 -27.459 -0.612 0.300  3.036  C4  DSS 6  
DSS H11 1H1 H 0 1 N N N 63.060 -21.601 -30.315 -0.827 -0.108 -3.485 H11 DSS 7  
DSS H12 2H1 H 0 1 N N N 62.808 -23.415 -30.014 -2.056 -0.493 -2.256 H12 DSS 8  
DSS H13 3H1 H 0 1 N N N 61.594 -22.380 -29.486 -1.409 1.160  -2.381 H13 DSS 9  
DSS H21 1H2 H 0 1 N N N 61.727 -20.737 -27.647 -1.584 -0.478 0.376  H21 DSS 10 
DSS H22 2H2 H 0 1 N N N 62.993 -20.448 -26.546 -0.937 1.175  0.251  H22 DSS 11 
DSS H41 1H4 H 0 1 N N N 63.362 -17.067 -28.084 -0.074 0.161  3.974  H41 DSS 12 
DSS H42 2H4 H 0 1 N N N 61.964 -17.871 -27.083 -0.874 1.352  2.920  H42 DSS 13 
DSS H43 3H4 H 0 1 N N N 63.451 -18.005 -26.437 -1.521 -0.301 3.045  H43 DSS 14 
# 
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 
DSS S  O   DOUB N N 1  
DSS S  C1  SING N N 2  
DSS S  C2  SING N N 3  
DSS C1 H11 SING N N 4  
DSS C1 H12 SING N N 5  
DSS C1 H13 SING N N 6  
DSS C2 S3  SING N N 7  
DSS C2 H21 SING N N 8  
DSS C2 H22 SING N N 9  
DSS S3 C4  SING N N 10 
DSS C4 H41 SING N N 11 
DSS C4 H42 SING N N 12 
DSS C4 H43 SING N N 13 
# 
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 
DSS SMILES           ACDLabs              10.04 "methyl (methylsulfanyl)methyl (S)-sulfoxide"     
DSS InChI            InChI                1.02b InChI=1/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1 
DSS InChIKey         InChI                1.02b OTKFCIVOVKCFHR-LURJTMIEBB                         
DSS SMILES_CANONICAL CACTVS               3.341 CSC[S@](C)=O                                      
DSS SMILES           CACTVS               3.341 CSC[S](C)=O                                       
DSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSC[S@@](=O)C                                     
DSS SMILES           "OpenEye OEToolkits" 1.5.0 CSCS(=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 
DSS "SYSTEMATIC NAME" ACDLabs              10.04 (methylsulfanyl)[(S)-methylsulfinyl]methane 
DSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(S)-methylsulfinyl]methylsulfanylmethane   
# 
