data_A1IHZ
# 
_chem_comp.id                                    A1IHZ 
_chem_comp.name                                  2-sulfanylpyridine-3-carboximidamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        153.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHZ 
_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        9G1B 
_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 
A1IHZ N1  N1 N 0 1 N N N N N N 15.080 1.260  -11.415 2.279  0.396  -0.957 N1  A1IHZ 1  
A1IHZ C2  C1 C 0 1 N N N N N N 15.175 1.348  -10.123 1.432  0.954  -0.024 C2  A1IHZ 2  
A1IHZ C4  C2 C 0 1 Y N N N N N 16.474 1.099  -9.503  -0.006 0.615  -0.036 C4  A1IHZ 3  
A1IHZ C5  C3 C 0 1 Y N N N N N 16.577 0.062  -8.590  -0.973 1.620  -0.127 C5  A1IHZ 4  
A1IHZ C6  C4 C 0 1 Y N N N N N 17.816 -0.262 -8.072  -2.308 1.250  -0.135 C6  A1IHZ 5  
A1IHZ C7  C5 C 0 1 Y N N N N N 18.913 0.478  -8.488  -2.644 -0.088 -0.053 C7  A1IHZ 6  
A1IHZ C9  C6 C 0 1 Y N N N N N 17.647 1.782  -9.856  -0.426 -0.723 0.039  C9  A1IHZ 7  
A1IHZ N3  N2 N 0 1 N N N N N N 14.145 1.659  -9.438  1.899  1.781  0.869  N3  A1IHZ 8  
A1IHZ N8  N3 N 0 1 Y N N N N N 18.844 1.485  -9.367  -1.716 -1.022 0.033  N8  A1IHZ 9  
A1IHZ S10 S1 S 0 1 N N N N N N 17.629 3.178  -10.954 0.771  -2.012 0.147  S10 A1IHZ 10 
A1IHZ H1A H1 H 0 1 N N N N N N 15.885 1.027  -11.961 3.224  0.619  -0.949 H1A A1IHZ 11 
A1IHZ H1B H2 H 0 1 N N N N N N 14.202 1.426  -11.864 1.932  -0.222 -1.619 H1B A1IHZ 12 
A1IHZ H5  H3 H 0 1 N N N N N N 15.698 -0.487 -8.286  -0.687 2.659  -0.190 H5  A1IHZ 13 
A1IHZ H6  H4 H 0 1 N N N N N N 17.927 -1.069 -7.363  -3.080 2.002  -0.205 H6  A1IHZ 14 
A1IHZ H7  H5 H 0 1 N N N N N N 19.880 0.227  -8.078  -3.685 -0.375 -0.060 H7  A1IHZ 15 
A1IHZ H3  H6 H 0 1 N N N N N N 14.346 1.706  -8.460  1.319  2.116  1.571  H3  A1IHZ 16 
A1IHZ H10 H7 H 0 1 N N N N N N 18.880 3.531  -10.963 0.905  -2.104 1.548  H10 A1IHZ 17 
# 
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 
A1IHZ N1  C2  SING N N 1  
A1IHZ C2  N3  DOUB N N 2  
A1IHZ C2  C4  SING N N 3  
A1IHZ C4  C5  DOUB Y N 4  
A1IHZ C5  C6  SING Y N 5  
A1IHZ C6  C7  DOUB Y N 6  
A1IHZ C7  N8  SING Y N 7  
A1IHZ N8  C9  DOUB Y N 8  
A1IHZ C9  S10 SING N N 9  
A1IHZ C9  C4  SING Y N 10 
A1IHZ N1  H1A SING N N 11 
A1IHZ N1  H1B SING N N 12 
A1IHZ C5  H5  SING N N 13 
A1IHZ C6  H6  SING N N 14 
A1IHZ C7  H7  SING N N 15 
A1IHZ N3  H3  SING N N 16 
A1IHZ S10 H10 SING N N 17 
# 
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 
A1IHZ InChI            InChI                1.06  "InChI=1S/C6H7N3S/c7-5(8)4-2-1-3-9-6(4)10/h1-3H,(H3,7,8)(H,9,10)" 
A1IHZ InChIKey         InChI                1.06  FTOVQFYPEHJLCN-UHFFFAOYSA-N                                       
A1IHZ SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1cccnc1S"                                                 
A1IHZ SMILES           CACTVS               3.385 "NC(=N)c1cccnc1S"                                                 
A1IHZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cccnc1S)/N"                                           
A1IHZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)S)C(=N)N"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IHZ 
_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        2-sulfanylpyridine-3-carboximidamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHZ "Create component" 2024-07-10 PDBE 
A1IHZ "Modify PCM"       2024-09-27 PDBE 
A1IHZ "Initial release"  2025-07-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IHZ 
_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               S10 
_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      ? 
# 
