data_6MH # _chem_comp.id 6MH _chem_comp.name "1-hydroxy-6-methylpyridine-2(1H)-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-29 _chem_comp.pdbx_modified_date 2015-03-06 _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 141.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MH _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 4Q7W _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 6MH C6 C6 C 0 1 N N N 16.133 3.656 13.550 2.589 1.258 -0.004 C6 6MH 1 6MH C5 C5 C 0 1 N N N 15.532 3.158 14.825 1.507 0.210 -0.002 C5 6MH 2 6MH C4 C4 C 0 1 N N N 14.865 3.991 15.613 1.844 -1.101 0.000 C4 6MH 3 6MH C3 C3 C 0 1 N N N 14.329 3.536 16.809 0.842 -2.082 0.002 C3 6MH 4 6MH C2 C2 C 0 1 N N N 14.497 2.256 17.175 -0.467 -1.698 0.002 C2 6MH 5 6MH C1 C1 C 0 1 N N N 15.225 1.394 16.368 -0.782 -0.329 -0.001 C1 6MH 6 6MH S1 S1 S 0 1 N N N 15.486 -0.254 16.868 -2.419 0.171 -0.002 S1 6MH 7 6MH N1 N1 N 0 1 N N N 15.727 1.827 15.218 0.202 0.589 0.002 N1 6MH 8 6MH O1 O1 O 0 1 N N N 16.441 1.003 14.450 -0.126 1.967 0.005 O1 6MH 9 6MH H1 H1 H 0 1 N N N 15.874 4.716 13.411 2.853 1.510 1.023 H1 6MH 10 6MH H2 H2 H 0 1 N N N 17.227 3.549 13.594 3.468 0.873 -0.521 H2 6MH 11 6MH H3 H3 H 0 1 N N N 15.741 3.069 12.706 2.229 2.151 -0.515 H3 6MH 12 6MH H4 H4 H 0 1 N N N 14.739 5.024 15.323 2.885 -1.391 0.001 H4 6MH 13 6MH H5 H5 H 0 1 N N N 13.777 4.212 17.445 1.103 -3.130 0.004 H5 6MH 14 6MH H6 H6 H 0 1 N N N 14.066 1.897 18.098 -1.253 -2.438 0.003 H6 6MH 15 6MH H7 H7 H 0 1 N N N 16.492 0.149 14.863 -1.076 2.145 0.008 H7 6MH 16 # 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 6MH C6 C5 SING N N 1 6MH O1 N1 SING N N 2 6MH C5 N1 SING N N 3 6MH C5 C4 DOUB N N 4 6MH N1 C1 SING N N 5 6MH C4 C3 SING N N 6 6MH C1 S1 DOUB N N 7 6MH C1 C2 SING N N 8 6MH C3 C2 DOUB N N 9 6MH C6 H1 SING N N 10 6MH C6 H2 SING N N 11 6MH C6 H3 SING N N 12 6MH C4 H4 SING N N 13 6MH C3 H5 SING N N 14 6MH C2 H6 SING N N 15 6MH O1 H7 SING N N 16 # 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 6MH SMILES ACDLabs 12.01 "S=C1C=CC=C(N1O)C" 6MH InChI InChI 1.03 "InChI=1S/C6H7NOS/c1-5-3-2-4-6(9)7(5)8/h2-4,8H,1H3" 6MH InChIKey InChI 1.03 KVLOEFKBTCCASR-UHFFFAOYSA-N 6MH SMILES_CANONICAL CACTVS 3.385 "CC1=CC=CC(=S)N1O" 6MH SMILES CACTVS 3.385 "CC1=CC=CC(=S)N1O" 6MH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC=CC(=S)N1O" 6MH SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC=CC(=S)N1O" # 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 6MH "SYSTEMATIC NAME" ACDLabs 12.01 "1-hydroxy-6-methylpyridine-2(1H)-thione" 6MH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-methyl-1-oxidanyl-pyridine-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 6MH "Create component" 2014-04-29 RCSB 6MH "Initial release" 2015-03-11 RCSB #