data_7MH # _chem_comp.id 7MH _chem_comp.name "1-hydroxy-4,6-dimethylpyridine-2(1H)-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 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 155.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MH _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 4Q81 _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 7MH C7 C7 C 0 1 N N N 17.095 1.391 12.450 0.924 2.794 -0.004 C7 7MH 1 7MH C5 C5 C 0 1 N N N 16.369 1.850 13.683 0.744 1.298 -0.003 C5 7MH 2 7MH C4 C4 C 0 1 N N N 15.993 3.158 13.809 1.832 0.493 -0.001 C4 7MH 3 7MH C3 C3 C 0 1 N N N 15.369 3.591 14.964 1.671 -0.901 0.000 C3 7MH 4 7MH C6 C6 C 0 1 N N N 14.947 5.043 15.100 2.875 -1.807 0.003 C6 7MH 5 7MH C2 C2 C 0 1 N N N 15.072 2.698 15.953 0.412 -1.427 -0.000 C2 7MH 6 7MH C1 C1 C 0 1 N N N 15.441 1.379 15.820 -0.694 -0.562 -0.002 C1 7MH 7 7MH S1 S1 S 0 1 N N N 15.065 0.234 17.087 -2.281 -1.204 -0.002 S1 7MH 8 7MH N1 N1 N 0 1 N N N 16.142 0.971 14.711 -0.508 0.771 0.002 N1 7MH 9 7MH O1 O1 O 0 1 N N N 16.547 -0.303 14.605 -1.630 1.635 0.006 O1 7MH 10 7MH H1 H1 H 0 1 N N N 17.312 0.316 12.531 0.969 3.154 -1.031 H1 7MH 11 7MH H2 H2 H 0 1 N N N 16.467 1.573 11.566 0.083 3.261 0.509 H2 7MH 12 7MH H3 H3 H 0 1 N N N 18.038 1.949 12.351 1.850 3.049 0.511 H3 7MH 13 7MH H4 H4 H 0 1 N N N 16.184 3.854 13.005 2.822 0.922 -0.001 H4 7MH 14 7MH H5 H5 H 0 1 N N N 14.471 5.197 16.080 3.164 -2.024 1.031 H5 7MH 15 7MH H6 H6 H 0 1 N N N 15.832 5.691 15.017 2.631 -2.737 -0.510 H6 7MH 16 7MH H7 H7 H 0 1 N N N 14.233 5.293 14.302 3.701 -1.315 -0.511 H7 7MH 17 7MH H8 H8 H 0 1 N N N 14.548 3.026 16.839 0.268 -2.497 0.001 H8 7MH 18 7MH H9 H9 H 0 1 N N N 16.267 -0.789 15.372 -2.481 1.174 0.009 H9 7MH 19 # 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 7MH C7 C5 SING N N 1 7MH C5 C4 DOUB N N 2 7MH C5 N1 SING N N 3 7MH C4 C3 SING N N 4 7MH O1 N1 SING N N 5 7MH N1 C1 SING N N 6 7MH C3 C6 SING N N 7 7MH C3 C2 DOUB N N 8 7MH C1 C2 SING N N 9 7MH C1 S1 DOUB N N 10 7MH C7 H1 SING N N 11 7MH C7 H2 SING N N 12 7MH C7 H3 SING N N 13 7MH C4 H4 SING N N 14 7MH C6 H5 SING N N 15 7MH C6 H6 SING N N 16 7MH C6 H7 SING N N 17 7MH C2 H8 SING N N 18 7MH O1 H9 SING N N 19 # 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 7MH SMILES ACDLabs 12.01 "S=C1C=C(C=C(N1O)C)C" 7MH InChI InChI 1.03 "InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3" 7MH InChIKey InChI 1.03 OZNBIIYHOPDSLX-UHFFFAOYSA-N 7MH SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=S)N(O)C(=C1)C" 7MH SMILES CACTVS 3.385 "CC1=CC(=S)N(O)C(=C1)C" 7MH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=S)N(C(=C1)C)O" 7MH SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=S)N(C(=C1)C)O" # 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 7MH "SYSTEMATIC NAME" ACDLabs 12.01 "1-hydroxy-4,6-dimethylpyridine-2(1H)-thione" 7MH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4,6-dimethyl-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 7MH "Create component" 2014-04-29 RCSB 7MH "Initial release" 2015-03-11 RCSB #