data_4H2
# 
_chem_comp.id                                    4H2 
_chem_comp.name                                  "4-methylpyridine-2(1H)-thione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N 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                        125.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4H2 
_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        4Q90 
_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 
4H2 C6 C6 C 0 1 N N N 14.965 5.116 15.387 2.690  1.420  0.001  C6 4H2 1  
4H2 C3 C3 C 0 1 N N N 15.405 3.685 15.098 1.536  0.451  0.001  C3 4H2 2  
4H2 C2 C2 C 0 1 N N N 15.042 2.632 15.992 0.251  0.909  0.001  C2 4H2 3  
4H2 C1 C1 C 0 1 N N N 15.448 1.369 15.746 -0.808 -0.013 0.001  C1 4H2 4  
4H2 S1 S1 S 0 1 N N N 15.011 0.061 16.865 -2.427 0.543  -0.001 S1 4H2 5  
4H2 N1 N1 N 0 1 N N N 16.223 1.092 14.615 -0.551 -1.335 0.001  N1 4H2 6  
4H2 C5 C5 C 0 1 N N N 16.530 2.098 13.730 0.728  -1.794 0.002  C5 4H2 7  
4H2 C4 C4 C 0 1 N N N 16.118 3.410 13.991 1.771  -0.932 -0.004 C4 4H2 8  
4H2 H1 H1 H 0 1 N N N 14.397 5.142 16.329 2.968  1.655  1.028  H1 4H2 9  
4H2 H2 H2 H 0 1 N N N 15.851 5.761 15.475 3.540  0.972  -0.513 H2 4H2 10 
4H2 H3 H3 H 0 1 N N N 14.329 5.477 14.565 2.396  2.335  -0.514 H3 4H2 11 
4H2 H4 H4 H 0 1 N N N 14.443 2.847 16.865 0.050  1.970  0.001  H4 4H2 12 
4H2 H6 H6 H 0 1 N N N 17.089 1.876 12.833 0.914  -2.858 -0.002 H6 4H2 13 
4H2 H7 H7 H 0 1 N N N 16.373 4.202 13.303 2.783  -1.308 -0.004 H7 4H2 14 
4H2 H5 H5 H 0 1 N N N 16.554 0.163 14.450 -1.287 -1.967 0.001  H5 4H2 15 
# 
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 
4H2 C5 C4 DOUB N N 1  
4H2 C5 N1 SING N N 2  
4H2 C4 C3 SING N N 3  
4H2 N1 C1 SING N N 4  
4H2 C3 C6 SING N N 5  
4H2 C3 C2 DOUB N N 6  
4H2 C1 C2 SING N N 7  
4H2 C1 S1 DOUB N N 8  
4H2 C6 H1 SING N N 9  
4H2 C6 H2 SING N N 10 
4H2 C6 H3 SING N N 11 
4H2 C2 H4 SING N N 12 
4H2 C5 H6 SING N N 13 
4H2 C4 H7 SING N N 14 
4H2 N1 H5 SING N N 15 
# 
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 
4H2 SMILES           ACDLabs              12.01 "S=C1C=C(C=CN1)C"                                      
4H2 InChI            InChI                1.03  "InChI=1S/C6H7NS/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)" 
4H2 InChIKey         InChI                1.03  KGYJCSZMSPBJFS-UHFFFAOYSA-N                            
4H2 SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=S)NC=C1"                                      
4H2 SMILES           CACTVS               3.385 "CC1=CC(=S)NC=C1"                                      
4H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=S)NC=C1"                                      
4H2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=CC(=S)NC=C1"                                      
# 
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 
4H2 "SYSTEMATIC NAME" ACDLabs              12.01 "4-methylpyridine-2(1H)-thione" 
4H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methyl-1H-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 
4H2 "Create component" 2014-04-29 RCSB 
4H2 "Initial release"  2015-03-11 RCSB 
# 
