data_A1IT7
# 
_chem_comp.id                                    A1IT7 
_chem_comp.name                                  4-fluoranyl-1-oxidanyl-pyridine-2-thione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 F N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-fluoro-1-hydroxypyridine-2(1H)-thione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-13 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        145.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IT7 
_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        9HD6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IT7 C7 C1 C 0 1 N N N N N N -6.436 2.940  16.277 -0.642 -1.013 0.004  C7 A1IT7 1  
A1IT7 C8 C2 C 0 1 N N N N N N -5.903 1.604  16.079 0.602  -0.368 0.001  C8 A1IT7 2  
A1IT7 C5 C3 C 0 1 N N N N N N -6.083 3.901  15.403 -1.785 -0.263 0.001  C5 A1IT7 3  
A1IT7 C4 C4 C 0 1 N N N N N N -5.280 3.677  14.275 -1.685 1.140  -0.001 C4 A1IT7 4  
A1IT7 C3 C5 C 0 1 N N N N N N -4.718 2.474  14.142 -0.468 1.728  0.001  C3 A1IT7 5  
A1IT7 O1 O1 O 0 1 N N N N N N -4.490 0.225  14.776 1.928  1.617  0.001  O1 A1IT7 6  
A1IT7 N2 N1 N 0 1 N N N N N N -5.067 1.484  14.996 0.665  0.977  -0.001 N2 A1IT7 7  
A1IT7 F6 F1 F 0 1 N N N N N N -6.486 5.167  15.613 -2.996 -0.862 -0.001 F6 A1IT7 8  
A1IT7 S9 S1 S 0 1 N N N N N N -6.259 0.238  16.994 2.044  -1.291 -0.001 S9 A1IT7 9  
A1IT7 H7 H1 H 0 1 N N N N N N -7.097 3.157  17.103 -0.697 -2.092 0.005  H7 A1IT7 10 
A1IT7 H4 H2 H 0 1 N N N N N N -5.122 4.452  13.539 -2.579 1.746  -0.004 H4 A1IT7 11 
A1IT7 H3 H3 H 0 1 N N N N N N -3.993 2.293  13.362 -0.395 2.805  -0.001 H3 A1IT7 12 
A1IT7 H1 H4 H 0 1 N N N N N N -4.811 -0.389 15.426 2.678  1.008  -0.001 H1 A1IT7 13 
# 
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 
A1IT7 O1 N2 SING N N 1  
A1IT7 N2 C3 SING N N 2  
A1IT7 C3 C4 DOUB N N 3  
A1IT7 C4 C5 SING N N 4  
A1IT7 C5 F6 SING N N 5  
A1IT7 C5 C7 DOUB N N 6  
A1IT7 N2 C8 SING N N 7  
A1IT7 C8 S9 DOUB N N 8  
A1IT7 C8 C7 SING N N 9  
A1IT7 C7 H7 SING N N 10 
A1IT7 C4 H4 SING N N 11 
A1IT7 C3 H3 SING N N 12 
A1IT7 O1 H1 SING N N 13 
# 
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 
A1IT7 InChI            InChI                1.06  "InChI=1S/C5H4FNOS/c6-4-1-2-7(8)5(9)3-4/h1-3,8H" 
A1IT7 InChIKey         InChI                1.06  NGZXOBUWPMKLPU-UHFFFAOYSA-N                      
A1IT7 SMILES_CANONICAL CACTVS               3.385 "ON1C=CC(=CC1=S)F"                               
A1IT7 SMILES           CACTVS               3.385 "ON1C=CC(=CC1=S)F"                               
A1IT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=S)C=C1F)O"                             
A1IT7 SMILES           "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=S)C=C1F)O"                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IT7 
_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        4-fluoranyl-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 
A1IT7 "Create component" 2024-11-13 PDBE 
A1IT7 "Initial release"  2025-11-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IT7 
_pdbx_chem_comp_synonyms.name         "4-fluoro-1-hydroxypyridine-2(1H)-thione" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
