data_KN6
# 
_chem_comp.id                                    KN6 
_chem_comp.name                                  4-THIOPYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         pyridine-4-thiol 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        111.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KN6 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KN6 S1 S1 S 0 1 N N N N N N 2.551  -0.135 -0.725 2.239  -0.000 -0.035 S1 KN6 1  
KN6 C1 C1 C 0 1 Y N N N N N 0.827  -0.035 -0.315 0.477  -0.000 -0.016 C1 KN6 2  
KN6 C2 C2 C 0 1 Y N N N N N 0.035  -1.199 -0.237 -0.239 1.198  -0.010 C2 KN6 3  
KN6 C3 C3 C 0 1 Y N N N N N -1.304 -1.062 0.087  -1.617 1.154  0.005  C3 KN6 4  
KN6 N1 N1 N 0 1 Y N N N N N -1.894 0.123  0.332  -2.258 0.000  0.013  N1 KN6 5  
KN6 C4 C4 C 0 1 Y N N N N N -1.131 1.229  0.255  -1.617 -1.154 0.008  C4 KN6 6  
KN6 C5 C5 C 0 1 Y N N N N N 0.217  1.211  -0.060 -0.240 -1.198 -0.013 C5 KN6 7  
KN6 H1 H1 H 0 1 N Y N N N N 2.909  1.114  -0.694 2.555  0.002  1.272  H1 KN6 8  
KN6 H2 H2 H 0 1 N N N N N N 0.462  -2.173 -0.425 0.278  2.145  -0.016 H2 KN6 9  
KN6 H3 H3 H 0 1 N N N N N N -1.909 -1.955 0.146  -2.180 2.076  0.009  H3 KN6 10 
KN6 H4 H4 H 0 1 N N N N N N -1.596 2.184  0.450  -2.180 -2.076 0.015  H4 KN6 11 
KN6 H5 H5 H 0 1 N N N N N N 0.787  2.127  -0.109 0.278  -2.145 -0.022 H5 KN6 12 
# 
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 
KN6 S1 C1 SING N N 1  
KN6 C1 C2 DOUB Y N 2  
KN6 C2 C3 SING Y N 3  
KN6 C3 N1 DOUB Y N 4  
KN6 N1 C4 SING Y N 5  
KN6 C4 C5 DOUB Y N 6  
KN6 C1 C5 SING Y N 7  
KN6 S1 H1 SING N N 8  
KN6 C2 H2 SING N N 9  
KN6 C3 H3 SING N N 10 
KN6 C4 H4 SING N N 11 
KN6 C5 H5 SING N N 12 
# 
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 
KN6 InChI            InChI                1.06  "InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)" 
KN6 InChIKey         InChI                1.06  FHTDDANQIMVWKZ-UHFFFAOYSA-N                      
KN6 SMILES_CANONICAL CACTVS               3.385 Sc1ccncc1                                        
KN6 SMILES           CACTVS               3.385 Sc1ccncc1                                        
KN6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cnccc1S                                        
KN6 SMILES           "OpenEye OEToolkits" 2.0.7 c1cnccc1S                                        
# 
_pdbx_chem_comp_identifier.comp_id           KN6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        pyridine-4-thiol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KN6 "Create component"   2024-02-14 PDBE 
KN6 "Modify descriptor"  2024-02-14 PDBE 
KN6 "Other modification" 2024-02-14 PDBE 
KN6 "Modify PCM"         2024-09-27 PDBE 
KN6 "Initial release"    2025-03-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      KN6 
_pdbx_chem_comp_synonyms.name         pyridine-4-thiol 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KN6 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
