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 2021-03-01 _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 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 MMZ InChI InChI 1.03 "InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)" MMZ InChIKey InChI 1.03 PMRYVIKBURPHAH-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 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 # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MMZ "Create component" 2006-05-04 RCSB MMZ "Modify descriptor" 2011-06-04 RCSB MMZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MMZ _pdbx_chem_comp_synonyms.name METHIMAZOLE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##