data_MAS
# 
_chem_comp.id                                    MAS 
_chem_comp.name                                  "dimethylsulfamic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H7 N O3 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                    2011-06-04 
_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                        125.147 
_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        Corina 
_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 0.590  -0.000 -0.104 S   MAS 1  
MAS O1  O1  O 0 1 N N N 2.933 27.805 21.024 0.950  -1.250 -0.676 O1  MAS 2  
MAS O2  O2  O 0 1 N N N 1.366 27.508 19.297 0.950  1.250  -0.676 O2  MAS 3  
MAS N   N   N 0 1 N N N 2.487 25.402 20.327 -1.061 0.000  0.020  N   MAS 4  
MAS C1  C1  C 0 1 N N N 3.373 25.310 21.531 -1.791 1.269  0.074  C1  MAS 5  
MAS C2  C2  C 0 1 N N N 1.076 25.151 20.839 -1.791 -1.269 0.074  C2  MAS 6  
MAS H11 H11 H 0 1 N N N 3.354 24.283 21.923 -2.049 1.583  -0.937 H11 MAS 7  
MAS H12 H12 H 0 1 N N N 4.403 25.576 21.250 -2.703 1.138  0.658  H12 MAS 8  
MAS H13 H13 H 0 1 N N N 3.013 26.004 22.305 -1.166 2.028  0.543  H13 MAS 9  
MAS H21 H21 H 0 1 N N N 0.997 24.117 21.205 -1.085 -2.097 0.022  H21 MAS 10 
MAS H22 H22 H 0 1 N N N 0.855 25.848 21.660 -2.350 -1.326 1.008  H22 MAS 11 
MAS H23 H23 H 0 1 N N N 0.356 25.307 20.022 -2.483 -1.326 -0.767 H23 MAS 12 
MAS O3  O3  O 0 1 N Y N 3.634 27.166 18.479 1.148  -0.000 1.313  O3  MAS 13 
MAS H3  H3  H 0 1 N Y N 3.183 27.536 17.729 2.114  -0.000 1.355  H3  MAS 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 
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 O3 S   SING N N 12 
MAS O3 H3  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 
MAS SMILES           ACDLabs              12.01 "O=S(=O)(O)N(C)C"                                   
MAS SMILES_CANONICAL CACTVS               3.370 "CN(C)[S](O)(=O)=O"                                 
MAS SMILES           CACTVS               3.370 "CN(C)[S](O)(=O)=O"                                 
MAS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)S(=O)(=O)O"                                   
MAS SMILES           "OpenEye OEToolkits" 1.7.0 "CN(C)S(=O)(=O)O"                                   
MAS InChI            InChI                1.03  "InChI=1S/C2H7NO3S/c1-3(2)7(4,5)6/h1-2H3,(H,4,5,6)" 
MAS InChIKey         InChI                1.03  YGNOYUCUPMACDT-UHFFFAOYSA-N                         
# 
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              12.01 "dimethylsulfamic acid" 
MAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "dimethylsulfamic 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 
MAS "Create component"  1999-07-08 RCSB 
MAS "Modify descriptor" 2011-06-04 RCSB 
# 
