data_MZY # _chem_comp.id MZY _chem_comp.name "1,3-dihydroimidazole-2-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-Mercaptoimidazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 100.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZY _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 5JT3 _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 MZY S2 S1 S 0 1 N N N 7.655 2.516 26.313 -1.961 0.000 -0.001 S2 MZY 1 MZY C2 C1 C 0 1 N N N 6.458 2.964 27.559 -0.249 0.000 -0.001 C2 MZY 2 MZY N3 N1 N 0 1 N N N 5.801 4.129 27.627 0.542 1.091 0.001 N3 MZY 3 MZY C3A C2 C 0 1 N N N 5.028 3.996 28.779 1.861 0.664 0.000 C3A MZY 4 MZY C1A C3 C 0 1 N N N 5.264 2.765 29.349 1.861 -0.664 -0.003 C1A MZY 5 MZY N1 N2 N 0 1 N N N 6.161 2.118 28.548 0.542 -1.091 0.003 N1 MZY 6 MZY H1 H1 H 0 1 N N N 4.349 4.742 29.165 2.734 1.300 0.001 H1 MZY 7 MZY H2 H2 H 0 1 N N N 4.823 2.383 30.258 2.734 -1.300 -0.004 H2 MZY 8 MZY H3 H3 H 0 1 N N N 5.853 4.907 27.001 0.241 2.013 0.003 H3 MZY 9 MZY H4 H4 H 0 1 N N N 6.523 1.195 28.677 0.241 -2.013 0.006 H4 MZY 10 # # 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 MZY S2 C2 DOUB N N 1 MZY C2 N3 SING N N 2 MZY C2 N1 SING N N 3 MZY N3 C3A SING N N 4 MZY N1 C1A SING N N 5 MZY C3A C1A DOUB N N 6 MZY C3A H1 SING N N 7 MZY C1A H2 SING N N 8 MZY N3 H3 SING N N 9 MZY N1 H4 SING N N 10 # # 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 MZY InChI InChI 1.03 "InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)" MZY InChIKey InChI 1.03 OXFSTTJBVAAALW-UHFFFAOYSA-N MZY SMILES_CANONICAL CACTVS 3.385 S=C1NC=CN1 MZY SMILES CACTVS 3.385 S=C1NC=CN1 MZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1=CNC(=S)N1" MZY SMILES "OpenEye OEToolkits" 2.0.5 "C1=CNC(=S)N1" # _pdbx_chem_comp_identifier.comp_id MZY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "1,3-dihydroimidazole-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 MZY "Create component" 2016-05-12 PDBJ MZY "Modify name" 2016-05-23 PDBJ MZY "Initial release" 2016-06-01 RCSB MZY "Other modification" 2016-06-02 RCSB MZY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MZY _pdbx_chem_comp_synonyms.name 2-Mercaptoimidazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##