data_A1IR4
# 
_chem_comp.id                                    A1IR4 
_chem_comp.name                                  3-sulfanyl-1,2,4-triazin-5-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-16 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        129.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR4 
_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        9H2Y 
_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 
A1IR4 C02  C1 C 0 1 Y N N N N N -24.021 25.125 -24.345 -1.470 0.460  -0.020 C02  A1IR4 1  
A1IR4 C04  C2 C 0 1 Y N N N N N -22.600 26.265 -25.722 0.764  -0.053 0.017  C04  A1IR4 2  
A1IR4 C08  C3 C 0 1 Y N N N N N -23.751 23.963 -25.024 -1.744 -0.908 -0.018 C08  A1IR4 3  
A1IR4 N03  N1 N 0 1 Y N N N N N -23.448 26.259 -24.694 -0.202 0.857  -0.002 N03  A1IR4 4  
A1IR4 N06  N2 N 0 1 Y N N N N N -22.337 25.139 -26.384 0.476  -1.349 0.018  N06  A1IR4 5  
A1IR4 N07  N3 N 0 1 Y N N N N N -22.921 23.964 -26.026 -0.741 -1.766 0.001  N07  A1IR4 6  
A1IR4 O01  O1 O 0 1 N N N N N N -24.914 25.133 -23.266 -2.477 1.367  -0.045 O01  A1IR4 7  
A1IR4 S05  S1 S 0 1 N N N N N N -21.802 27.813 -26.216 2.448  0.465  0.040  S05  A1IR4 8  
A1IR4 H081 H1 H 0 0 N N N N N N -24.230 23.043 -24.725 -2.765 -1.261 -0.032 H081 A1IR4 9  
A1IR4 H011 H2 H 0 0 N N N N N N -24.983 26.014 -22.918 -2.787 1.634  0.831  H011 A1IR4 10 
A1IR4 H051 H3 H 0 0 N N N N N N -22.295 28.657 -25.359 2.703  0.531  -1.345 H051 A1IR4 11 
# 
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 
A1IR4 O01 C02  SING N N 1  
A1IR4 C02 C08  DOUB Y N 2  
A1IR4 C02 N03  SING Y N 3  
A1IR4 N03 C04  DOUB Y N 4  
A1IR4 C04 S05  SING N N 5  
A1IR4 C04 N06  SING Y N 6  
A1IR4 N06 N07  DOUB Y N 7  
A1IR4 N07 C08  SING Y N 8  
A1IR4 C08 H081 SING N N 9  
A1IR4 O01 H011 SING N N 10 
A1IR4 S05 H051 SING N N 11 
# 
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 
A1IR4 InChI            InChI                1.06  "InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)" 
A1IR4 InChIKey         InChI                1.06  HZPZCLDCTLLJTF-UHFFFAOYSA-N                             
A1IR4 SMILES_CANONICAL CACTVS               3.385 "Oc1cnnc(S)n1"                                          
A1IR4 SMILES           CACTVS               3.385 "Oc1cnnc(S)n1"                                          
A1IR4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc(nn1)S)O"                                        
A1IR4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nc(nn1)S)O"                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IR4 
_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        3-sulfanyl-1,2,4-triazin-5-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IR4 "Create component" 2024-10-16 PDBE 
A1IR4 "Initial release"  2025-07-09 RCSB 
# 
