data_MMZ
# 
_chem_comp.id                                    MMZ 
_chem_comp.name                                  1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         METHIMAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        114.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MMZ 
_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        2GVC 
_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 
MMZ N1  N1  N 0 1 Y N N -22.919 44.821 -57.497 0.503  -1.421 -0.003 N1  MMZ 1  
MMZ C1A C1A C 0 1 Y N N -22.400 45.128 -58.770 1.832  -1.025 0.001  C1A MMZ 2  
MMZ C2  C2  C 0 1 Y N N -23.683 45.864 -57.086 -0.263 -0.313 0.002  C2  MMZ 3  
MMZ S2  S2  S 0 1 N N N -24.393 45.972 -55.534 -1.974 -0.274 0.000  S2  MMZ 4  
MMZ N3  N3  N 0 1 Y N N -23.757 46.790 -58.064 0.553  0.760  -0.001 N3  MMZ 5  
MMZ C3A C3A C 0 1 Y N N -22.889 46.391 -59.144 1.862  0.304  0.002  C3A MMZ 6  
MMZ C4  C4  C 0 1 N N N -24.549 48.016 -58.176 0.130  2.163  -0.001 C4  MMZ 7  
MMZ HN1 HN1 H 0 1 N N N -22.753 43.979 -56.984 0.181  -2.336 -0.005 HN1 MMZ 8  
MMZ H1A H1A H 0 1 N N N -21.742 44.503 -59.355 2.690  -1.680 0.002  H1A MMZ 9  
MMZ H3A H3A H 0 1 N N N -22.664 46.943 -60.045 2.749  0.919  0.004  H3A MMZ 10 
MMZ H41 1H4 H 0 1 N N N -25.503 47.792 -58.676 0.028  2.511  -1.029 H41 MMZ 11 
MMZ H42 2H4 H 0 1 N N N -23.992 48.760 -58.765 -0.828 2.254  0.511  H42 MMZ 12 
MMZ H43 3H4 H 0 1 N N N -24.748 48.418 -57.171 0.876  2.767  0.515  H43 MMZ 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 
MMZ N1  C1A SING Y N 1  
MMZ N1  C2  SING Y N 2  
MMZ N1  HN1 SING N N 3  
MMZ C1A C3A DOUB Y N 4  
MMZ C1A H1A SING N N 5  
MMZ C2  S2  DOUB N N 6  
MMZ C2  N3  SING Y N 7  
MMZ N3  C3A SING Y N 8  
MMZ N3  C4  SING N N 9  
MMZ C3A H3A SING N N 10 
MMZ C4  H41 SING N N 11 
MMZ C4  H42 SING N N 12 
MMZ 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 
MMZ SMILES           ACDLabs              10.04 S=C1N(C=CN1)C                                            
MMZ InChI            InChI                1.02b InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/f/h5H 
MMZ InChIKey         InChI                1.02b PMRYVIKBURPHAH-JSWHHWTPCU                                
MMZ SMILES_CANONICAL CACTVS               3.341 CN1C=CNC1=S                                              
MMZ SMILES           CACTVS               3.341 CN1C=CNC1=S                                              
MMZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C=CNC1=S                                              
MMZ SMILES           "OpenEye OEToolkits" 1.5.0 CN1C=CNC1=S                                              
# 
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 
MMZ "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-1,3-dihydro-2H-imidazole-2-thione 
MMZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methyl-3H-imidazole-2-thione             
# 
