data_MSM
# 
_chem_comp.id                                    MSM 
_chem_comp.name                                  (METHYLSULFANYL)METHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-02 
_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                        62.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MSM 
_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        ? 
_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 
MSM CB1  CB1  C 0 1 N N N -4.010 12.981 11.808 1.390  -0.579 0.000  CB1  MSM 1 
MSM SG1  SG1  S 0 1 N N N -3.422 12.907 10.091 0.000  0.587  0.000  SG1  MSM 2 
MSM CD1  CD1  C 0 1 N N N -2.032 11.816 10.491 -1.390 -0.579 0.000  CD1  MSM 3 
MSM HB11 1HB1 H 0 0 N N N -4.631 12.098 12.021 1.338  -1.206 0.890  HB11 MSM 4 
MSM HB12 2HB1 H 0 0 N N N -4.607 13.893 11.952 1.338  -1.206 -0.890 HB12 MSM 5 
MSM HB13 3HB1 H 0 0 N N N -3.148 12.996 12.491 2.329  -0.025 0.000  HB13 MSM 6 
MSM HD11 1HD1 H 0 0 N N N -2.414 10.878 10.920 -1.338 -1.206 -0.890 HD11 MSM 7 
MSM HD12 2HD1 H 0 0 N N N -1.374 12.312 11.220 -1.338 -1.206 0.890  HD12 MSM 8 
MSM HD13 3HD1 H 0 0 N N N -1.464 11.595 9.576  -2.329 -0.025 0.000  HD13 MSM 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 
MSM CB1 SG1  SING N N 1 
MSM CB1 HB11 SING N N 2 
MSM CB1 HB12 SING N N 3 
MSM CB1 HB13 SING N N 4 
MSM SG1 CD1  SING N N 5 
MSM CD1 HD11 SING N N 6 
MSM CD1 HD12 SING N N 7 
MSM CD1 HD13 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 
MSM SMILES           ACDLabs              10.04 sulfanediyldimethane        
MSM InChI            InChI                1.02b InChI=1/C2H6S/c1-3-2/h1-2H3 
MSM InChIKey         InChI                1.02b QMMFVYPAHWMCMS-UHFFFAOYAH   
MSM SMILES_CANONICAL CACTVS               3.341 CSC                         
MSM SMILES           CACTVS               3.341 CSC                         
MSM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSC                         
MSM SMILES           "OpenEye OEToolkits" 1.5.0 CSC                         
# 
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 
MSM "SYSTEMATIC NAME" ACDLabs              10.04 "dimethyl sulfide"    
MSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methylsulfanylmethane 
# 
