data_YY1 # _chem_comp.id YY1 _chem_comp.name "5-methyl-4H-1,2,4-triazole-3-thiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-24 _chem_comp.pdbx_modified_date 2020-05-30 _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 115.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YY1 _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 4WRH _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 YY1 CAG C1 C 0 1 N N N -1.899 -3.787 -14.866 2.944 -0.677 0.011 CAG YY1 1 YY1 CAE C2 C 0 1 Y N N -1.128 -3.034 -13.790 1.544 -0.120 0.001 CAE YY1 2 YY1 NAA N1 N 0 1 Y N N -1.612 -2.481 -12.696 0.384 -0.844 -0.014 NAA YY1 3 YY1 NAD N2 N 0 1 Y N N 0.185 -2.802 -13.785 1.214 1.141 0.009 NAD YY1 4 YY1 NAC N3 N 0 1 Y N N 0.488 -2.228 -12.872 -0.065 1.262 -0.004 NAC YY1 5 YY1 CAB C3 C 0 1 Y N N -0.564 -1.960 -12.097 -0.626 0.075 -0.019 CAB YY1 6 YY1 SAF S1 S 0 1 N N N -0.544 -1.086 -10.593 -2.354 -0.268 -0.037 SAF YY1 7 YY1 H1 H1 H 0 1 N N N -1.204 -4.118 -15.652 3.270 -0.820 1.041 H1 YY1 8 YY1 H2 H2 H 0 1 N N N -2.391 -4.664 -14.419 2.959 -1.633 -0.511 H2 YY1 9 YY1 H3 H3 H 0 1 N N N -2.659 -3.124 -15.304 3.616 0.021 -0.488 H3 YY1 10 YY1 H4 H4 H 0 1 N N N -2.564 -2.462 -12.390 0.297 -1.810 -0.019 H4 YY1 11 YY1 H5 H5 H 0 1 N N N 0.717 -0.796 -10.466 -2.607 -0.322 1.349 H5 YY1 12 # # 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 YY1 CAG CAE SING N N 1 YY1 CAE NAD DOUB Y N 2 YY1 CAE NAA SING Y N 3 YY1 NAD NAC SING Y N 4 YY1 NAC CAB DOUB Y N 5 YY1 NAA CAB SING Y N 6 YY1 CAB SAF SING N N 7 YY1 CAG H1 SING N N 8 YY1 CAG H2 SING N N 9 YY1 CAG H3 SING N N 10 YY1 NAA H4 SING N N 11 YY1 SAF H5 SING N N 12 # # 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 YY1 SMILES ACDLabs 12.01 "Sc1nnc(n1)C" YY1 InChI InChI 1.03 "InChI=1S/C3H5N3S/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)" YY1 InChIKey InChI 1.03 OUZCWDMJTKYHCA-UHFFFAOYSA-N YY1 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(S)nn1" YY1 SMILES CACTVS 3.385 "Cc1[nH]c(S)nn1" YY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1[nH]c(nn1)S" YY1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1[nH]c(nn1)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 YY1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-4H-1,2,4-triazole-3-thiol" YY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-methyl-4H-1,2,4-triazole-3-thiol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YY1 "Create component" 2014-10-24 RCSB YY1 "Initial release" 2014-11-05 RCSB YY1 "Other modification" 2020-05-30 RCSB ##