data_A1IGJ
# 
_chem_comp.id                                    A1IGJ 
_chem_comp.name                                  "5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_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                        123.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGJ 
_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        9FWQ 
_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 
A1IGJ N1 N1 N 0 1 Y N N N N N -5.071 18.446 -17.829 -1.565 1.084  -0.070 N1 A1IGJ 1  
A1IGJ N3 N2 N 0 1 Y N N N N N -6.782 19.460 -16.938 -0.339 -0.667 0.045  N3 A1IGJ 2  
A1IGJ C4 C1 C 0 1 Y N N N N N -7.155 18.978 -18.154 -1.634 -1.035 0.067  C4 A1IGJ 3  
A1IGJ C5 C2 C 0 1 N N N N N N -7.608 20.171 -15.962 0.855  -1.510 0.099  C5 A1IGJ 4  
A1IGJ C6 C3 C 0 1 N N N N N N -6.753 20.773 -14.872 2.059  -0.689 -0.380 C6 A1IGJ 5  
A1IGJ C1 C4 C 0 1 N N N N N N -5.712 19.795 -14.379 2.100  0.646  0.369  C1 A1IGJ 6  
A1IGJ C2 C5 C 0 1 N N N N N N -4.742 19.426 -15.488 0.927  1.522  -0.090 C2 A1IGJ 7  
A1IGJ C3 C6 C 0 1 Y N N N N N -5.497 19.072 -16.733 -0.329 0.688  -0.041 C3 A1IGJ 8  
A1IGJ N2 N3 N 0 1 Y N N N N N -6.119 18.373 -18.705 -2.346 0.061  -0.005 N2 A1IGJ 9  
A1IGJ H5 H1 H 0 1 N N N N N N -8.136 19.074 -18.596 -2.014 -2.044 0.131  H5 A1IGJ 10 
A1IGJ H6 H2 H 0 1 N N N N N N -8.159 20.974 -16.473 1.023  -1.841 1.124  H6 A1IGJ 11 
A1IGJ H7 H3 H 0 1 N N N N N N -8.322 19.466 -15.512 0.721  -2.375 -0.550 H7 A1IGJ 12 
A1IGJ H8 H4 H 0 1 N N N N N N -6.246 21.665 -15.268 2.977  -1.244 -0.184 H8 A1IGJ 13 
A1IGJ H9 H5 H 0 1 N N N N N N -7.399 21.062 -14.030 1.968  -0.502 -1.450 H9 A1IGJ 14 
A1IGJ H2 H6 H 0 1 N N N N N N -6.215 18.884 -14.023 2.022  0.464  1.441  H2 A1IGJ 15 
A1IGJ H1 H7 H 0 1 N N N N N N -5.153 20.253 -13.550 3.040  1.155  0.154  H1 A1IGJ 16 
A1IGJ H3 H8 H 0 1 N N N N N N -4.081 20.281 -15.693 0.825  2.379  0.576  H3 A1IGJ 17 
A1IGJ H4 H9 H 0 1 N N N N N N -4.137 18.563 -15.171 1.101  1.865  -1.110 H4 A1IGJ 18 
# 
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 
A1IGJ C1 C2 SING N N 1  
A1IGJ C2 C3 SING N N 2  
A1IGJ C3 N1 DOUB Y N 3  
A1IGJ N1 N2 SING Y N 4  
A1IGJ N2 C4 DOUB Y N 5  
A1IGJ C4 N3 SING Y N 6  
A1IGJ N3 C5 SING N N 7  
A1IGJ C5 C6 SING N N 8  
A1IGJ C1 C6 SING N N 9  
A1IGJ C3 N3 SING Y N 10 
A1IGJ C4 H5 SING N N 11 
A1IGJ C5 H6 SING N N 12 
A1IGJ C5 H7 SING N N 13 
A1IGJ C6 H8 SING N N 14 
A1IGJ C6 H9 SING N N 15 
A1IGJ C1 H2 SING N N 16 
A1IGJ C1 H1 SING N N 17 
A1IGJ C2 H3 SING N N 18 
A1IGJ C2 H4 SING N N 19 
# 
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 
A1IGJ InChI            InChI                1.06  "InChI=1S/C6H9N3/c1-2-4-9-5-7-8-6(9)3-1/h5H,1-4H2" 
A1IGJ InChIKey         InChI                1.06  MKOIWLVTFRQTJW-UHFFFAOYSA-N                        
A1IGJ SMILES_CANONICAL CACTVS               3.385 C1CCc2nncn2C1                                      
A1IGJ SMILES           CACTVS               3.385 C1CCc2nncn2C1                                      
A1IGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nnc2n1CCCC2                                      
A1IGJ SMILES           "OpenEye OEToolkits" 2.0.7 c1nnc2n1CCCC2                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IGJ 
_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        "5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGJ "Create component" 2024-07-01 PDBE 
A1IGJ "Initial release"  2025-07-09 RCSB 
# 
