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 
# 
