data_MAS
# 
_chem_comp.id                                    MAS 
_chem_comp.name                                  "DIMETHYLSULFONIC AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H7 N 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                        109.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EPP 
_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 
MAS S   S   S 0 1 N N N 2.563 27.029 19.766 -0.989 -1.274 3.298 S   MAS 1  
MAS O1  O1  O 0 1 N N N 2.933 27.805 21.024 -0.349 -1.084 4.585 O1  MAS 2  
MAS O2  O2  O 0 1 N N N 1.366 27.508 19.297 -1.336 -2.603 2.833 O2  MAS 3  
MAS N   N   N 0 1 N N N 2.487 25.402 20.327 -0.083 -0.453 2.076 N   MAS 4  
MAS C1  C1  C 0 1 N N N 3.373 25.310 21.531 -0.705 -0.416 0.727 C1  MAS 5  
MAS C2  C2  C 0 1 N N N 1.076 25.151 20.839 0.472  0.871  2.462 C2  MAS 6  
MAS H11 1H1 H 0 1 N N N 3.323 24.256 21.894 -0.193 0.317  0.097 H11 MAS 7  
MAS H12 2H1 H 0 1 N N N 4.414 25.657 21.335 -1.760 -0.138 0.804 H12 MAS 8  
MAS H13 3H1 H 0 1 N N N 3.119 26.056 22.319 -0.635 -1.398 0.251 H13 MAS 9  
MAS H21 1H2 H 0 1 N N N 1.026 24.097 21.202 -0.134 1.315  3.256 H21 MAS 10 
MAS H22 2H2 H 0 1 N N N 0.758 25.889 21.611 0.475  1.545  1.602 H22 MAS 11 
MAS H23 3H2 H 0 1 N N N 0.292 25.383 20.080 1.498  0.759  2.824 H23 MAS 12 
MAS HS1 HS1 H 0 1 N Y N 3.392 27.135 18.770 -2.158 -0.612 3.384 HS1 MAS 13 
# 
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 
MAS S   O1  DOUB N N 1  
MAS S   O2  DOUB N N 2  
MAS S   N   SING N N 3  
MAS N   C1  SING N N 4  
MAS N   C2  SING N N 5  
MAS C1  H11 SING N N 6  
MAS C1  H12 SING N N 7  
MAS C1  H13 SING N N 8  
MAS C2  H21 SING N N 9  
MAS C2  H22 SING N N 10 
MAS C2  H23 SING N N 11 
MAS HS1 S   SING N N 12 
# 
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 
MAS SMILES           ACDLabs              10.04 O=S(=O)N(C)C                            
MAS InChI            InChI                1.02b InChI=1/C2H7NO2S/c1-3(2)6(4)5/h6H,1-2H3 
MAS InChIKey         InChI                1.02b LVRCEUVOXCJYSV-UHFFFAOYAY               
MAS SMILES_CANONICAL CACTVS               3.341 CN(C)[SH](=O)=O                         
MAS SMILES           CACTVS               3.341 CN(C)[SH](=O)=O                         
MAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)S(=O)=O                            
MAS SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)S(=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 
MAS "SYSTEMATIC NAME" ACDLabs              10.04 N-(dioxidosulfanyl)-N-methylmethanamine 
MAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methyl-N-sulfino-methanamine          
# 
