data_5MH
# 
_chem_comp.id                                    5MH 
_chem_comp.name                                  "1-hydroxy-5-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                     5MH 
_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        4Q7V 
_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 
5MH S1 S1 S 0 1 N N N 14.866 0.032  17.070 2.477  -0.535 -0.001 S1 5MH 1  
5MH C1 C1 C 0 1 N N N 15.254 1.338  16.015 0.773  -0.369 -0.001 C1 5MH 2  
5MH C2 C2 C 0 1 N N N 14.702 2.621  16.245 -0.043 -1.512 0.001  C2 5MH 3  
5MH C3 C3 C 0 1 N N N 15.005 3.640  15.421 -1.399 -1.364 0.001  C3 5MH 4  
5MH C4 C4 C 0 1 N N N 15.848 3.437  14.360 -1.949 -0.074 -0.001 C4 5MH 5  
5MH C6 C6 C 0 1 N N N 16.185 4.574  13.443 -3.445 0.109  -0.000 C6 5MH 6  
5MH C5 C5 C 0 1 N N N 16.389 2.181  14.135 -1.135 1.007  -0.003 C5 5MH 7  
5MH N1 N1 N 0 1 N N N 16.079 1.138  14.978 0.216  0.857  0.003  N1 5MH 8  
5MH O1 O1 O 0 1 N N N 16.610 -0.097 14.758 1.047  2.003  0.001  O1 5MH 9  
5MH H1 H1 H 0 1 N N N 14.038 2.782  17.082 0.398  -2.497 0.002  H1 5MH 10 
5MH H2 H2 H 0 1 N N N 14.584 4.619  15.596 -2.043 -2.232 0.002  H2 5MH 11 
5MH H3 H3 H 0 1 N N N 15.665 5.483  13.779 -3.930 -0.867 0.002  H3 5MH 12 
5MH H4 H4 H 0 1 N N N 17.271 4.746  13.457 -3.743 0.665  0.889  H4 5MH 13 
5MH H5 H5 H 0 1 N N N 15.866 4.327  12.420 -3.744 0.662  -0.891 H5 5MH 14 
5MH H6 H6 H 0 1 N N N 17.053 2.021  13.299 -1.562 1.999  -0.004 H6 5MH 15 
5MH H7 H7 H 0 1 N N N 16.299 -0.699 15.424 1.993  1.803  0.005  H7 5MH 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 
5MH C6 C4 SING N N 1  
5MH C5 C4 DOUB N N 2  
5MH C5 N1 SING N N 3  
5MH C4 C3 SING N N 4  
5MH O1 N1 SING N N 5  
5MH N1 C1 SING N N 6  
5MH C3 C2 DOUB N N 7  
5MH C1 C2 SING N N 8  
5MH C1 S1 DOUB N N 9  
5MH C2 H1 SING N N 10 
5MH C3 H2 SING N N 11 
5MH C6 H3 SING N N 12 
5MH C6 H4 SING N N 13 
5MH C6 H5 SING N N 14 
5MH C5 H6 SING N N 15 
5MH 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 
5MH SMILES           ACDLabs              12.01 "S=C1C=CC(=CN1O)C"                                  
5MH InChI            InChI                1.03  "InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3" 
5MH InChIKey         InChI                1.03  NYCMWBOOSPXSNB-UHFFFAOYSA-N                         
5MH SMILES_CANONICAL CACTVS               3.385 "CC1=CN(O)C(=S)C=C1"                                
5MH SMILES           CACTVS               3.385 "CC1=CN(O)C(=S)C=C1"                                
5MH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CN(C(=S)C=C1)O"                                
5MH SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=CN(C(=S)C=C1)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 
5MH "SYSTEMATIC NAME" ACDLabs              12.01 "1-hydroxy-5-methylpyridine-2(1H)-thione" 
5MH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-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 
5MH "Create component" 2014-04-29 RCSB 
5MH "Initial release"  2015-03-11 RCSB 
#