data_MZM
# 
_chem_comp.id                                    MZM 
_chem_comp.name                                  5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        237.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZM 
_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        1BZM 
_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 
MZM N1   N1   N 0 1 N N N 36.360 17.805 -15.786 -2.901 1.863  -0.002 N1   MZM 1  
MZM S1   S1   S 0 1 N N N 34.908 17.353 -16.137 -2.832 0.209  0.000  S1   MZM 2  
MZM O1   O1   O 0 1 N N N 34.679 16.028 -15.641 -3.341 -0.197 1.264  O1   MZM 3  
MZM O2   O2   O 0 1 N N N 34.048 18.426 -15.823 -3.341 -0.201 -1.262 O2   MZM 4  
MZM C1   C1   C 0 1 Y N N 34.876 17.132 -17.908 -1.130 -0.248 0.001  C1   MZM 5  
MZM S2   S2   S 0 1 Y N N 34.211 15.737 -18.607 0.334  0.779  -0.001 S2   MZM 6  
MZM C2   C2   C 0 1 Y N N 34.395 16.543 -20.099 1.488  -0.522 0.001  C2   MZM 7  
MZM N2   N2   N 1 1 Y N N 34.925 17.732 -20.014 0.681  -1.569 -0.003 N2   MZM 8  
MZM C5   C5   C 0 1 N N N 35.287 18.621 -21.122 1.261  -2.914 -0.001 C5   MZM 9  
MZM N3   N3   N 0 1 Y N N 35.173 18.101 -18.701 -0.575 -1.443 0.002  N3   MZM 10 
MZM N4   N4   N 0 1 N N N 33.506 16.066 -21.022 2.878  -0.474 0.001  N4   MZM 11 
MZM C3   C3   C 0 1 N N N 32.797 15.093 -21.108 3.511  0.715  0.000  C3   MZM 12 
MZM O3   O3   O 0 1 N N N 32.764 14.220 -20.259 2.869  1.744  -0.001 O3   MZM 13 
MZM C4   C4   C 0 1 N N N 31.935 14.868 -22.287 5.018  0.767  0.000  C4   MZM 14 
MZM HN11 1HN1 H 0 0 N N N 36.523 18.748 -16.139 -2.082 2.383  -0.003 HN11 MZM 15 
MZM HN12 2HN1 H 0 0 N N N 37.059 17.143 -16.122 -3.760 2.313  -0.003 HN12 MZM 16 
MZM H51  1H5  H 0 1 N N N 35.740 19.637 -21.049 1.400  -3.252 -1.028 H51  MZM 17 
MZM H52  2H5  H 0 1 N N N 35.962 18.029 -21.782 2.225  -2.894 0.508  H52  MZM 18 
MZM H53  3H5  H 0 1 N N N 34.363 18.739 -21.735 0.590  -3.598 0.519  H53  MZM 19 
MZM HN4  HN4  H 0 1 N N N 33.320 16.577 -21.884 3.392  -1.297 0.002  HN4  MZM 20 
MZM H41  1H4  H 0 1 N N N 31.280 13.969 -22.366 5.345  1.806  -0.001 H41  MZM 21 
MZM H42  2H4  H 0 1 N N N 31.295 15.771 -22.422 5.398  0.267  0.891  H42  MZM 22 
MZM H43  3H4  H 0 1 N N N 32.580 14.903 -23.195 5.398  0.265  -0.889 H43  MZM 23 
# 
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 
MZM N1 S1   SING N N 1  
MZM N1 HN11 SING N N 2  
MZM N1 HN12 SING N N 3  
MZM S1 O1   DOUB N N 4  
MZM S1 O2   DOUB N N 5  
MZM S1 C1   SING N N 6  
MZM C1 S2   SING Y N 7  
MZM C1 N3   DOUB Y N 8  
MZM S2 C2   SING Y N 9  
MZM C2 N2   DOUB Y N 10 
MZM C2 N4   SING N N 11 
MZM N2 C5   SING N N 12 
MZM N2 N3   SING Y N 13 
MZM C5 H51  SING N N 14 
MZM C5 H52  SING N N 15 
MZM C5 H53  SING N N 16 
MZM N4 C3   SING N N 17 
MZM N4 HN4  SING N N 18 
MZM C3 O3   DOUB N N 19 
MZM C3 C4   SING N N 20 
MZM C4 H41  SING N N 21 
MZM C4 H42  SING N N 22 
MZM C4 H43  SING N N 23 
# 
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 
MZM SMILES           ACDLabs              10.04 O=S(=O)(c1n[n+](c(s1)NC(=O)C)C)N                                                                       
MZM InChI            InChI                1.02b InChI=1/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/p+1/fC5H9N4O3S2/h7H,6H2/q+1 
MZM InChIKey         InChI                1.02b FLOSMHQXBMRNHR-QEBRGNDQCQ                                                                              
MZM SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1sc(n[n+]1C)[S](N)(=O)=O                                                                       
MZM SMILES           CACTVS               3.341 CC(=O)Nc1sc(n[n+]1C)[S](N)(=O)=O                                                                       
MZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1[n+](nc(s1)S(=O)(=O)N)C                                                                       
MZM SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1[n+](nc(s1)S(=O)(=O)N)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 
MZM "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium    
MZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium-2-yl)ethanamide 
# 
