data_A1AYQ
# 
_chem_comp.id                                    A1AYQ 
_chem_comp.name                                  "(4R)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        181.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYQ 
_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        7HBZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AYQ C1  C1  C  0 1 N N N N N N 1.757 -14.211 -24.215 2.936  0.588  0.952  C1  A1AYQ 1  
A1AYQ C2  C2  C  0 1 N N N N N N 3.056 -14.415 -24.993 2.270  0.681  -0.422 C2  A1AYQ 2  
A1AYQ C3  C3  C  0 1 Y N N N N N 4.199 -13.540 -24.577 0.833  1.102  -0.256 C3  A1AYQ 3  
A1AYQ C4  C4  C  0 1 Y N N N N N 6.189 -12.690 -24.152 -1.333 1.092  0.015  C4  A1AYQ 4  
A1AYQ C5  C5  C  0 1 Y N N N N N 7.602 -12.643 -24.168 -2.610 0.526  0.191  C5  A1AYQ 5  
A1AYQ C7  C6  C  0 1 Y N N N N N 7.589 -14.761 -25.329 -1.596 -1.639 0.127  C7  A1AYQ 6  
A1AYQ C8  C7  C  0 1 Y N N N N N 6.217 -14.800 -25.297 -0.376 -1.083 -0.041 C8  A1AYQ 7  
A1AYQ C6  C8  C  0 1 Y N N N N N 8.261 -13.680 -24.753 -2.736 -0.828 0.245  C6  A1AYQ 8  
A1AYQ N1  N1  N  0 1 Y N N N N N 4.051 -12.386 -23.983 0.383  2.330  -0.243 N1  A1AYQ 9  
A1AYQ N2  N2  N  0 1 Y N N N N N 5.289 -11.845 -23.700 -0.894 2.336  -0.083 N2  A1AYQ 10 
A1AYQ N3  N3  N  0 1 Y N N N N N 5.536 -13.770 -24.712 -0.236 0.273  -0.099 N3  A1AYQ 11 
A1AYQ CL1 CL1 CL 0 0 N N N N N N 5.261 -16.058 -25.998 1.023  -2.100 -0.184 CL1 A1AYQ 12 
A1AYQ H3  H1  H  0 1 N N N N N N 0.988 -14.898 -24.598 2.896  1.561  1.442  H3  A1AYQ 13 
A1AYQ H2  H2  H  0 1 N N N N N N 1.933 -14.415 -23.148 2.410  -0.147 1.562  H2  A1AYQ 14 
A1AYQ H1  H3  H  0 1 N N N N N N 1.415 -13.173 -24.338 3.976  0.284  0.833  H1  A1AYQ 15 
A1AYQ H5  H4  H  0 1 N N N N N N 3.367 -15.462 -24.866 2.796  1.416  -1.031 H5  A1AYQ 16 
A1AYQ H4  H5  H  0 1 N N N N N N 2.849 -14.220 -26.056 2.310  -0.292 -0.911 H4  A1AYQ 17 
A1AYQ H6  H6  H  0 1 N N N N N N 8.139 -11.814 -23.732 -3.480 1.160  0.282  H6  A1AYQ 18 
A1AYQ H8  H7  H  0 1 N N N N N N 8.145 -15.560 -25.796 -1.695 -2.714 0.170  H8  A1AYQ 19 
A1AYQ H7  H8  H  0 1 N N N N N N 9.341 -13.667 -24.773 -3.709 -1.276 0.380  H7  A1AYQ 20 
# 
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 
A1AYQ C1 C2  SING N N 1  
A1AYQ C2 C3  SING N N 2  
A1AYQ C3 N1  DOUB Y N 3  
A1AYQ N1 N2  SING Y N 4  
A1AYQ N2 C4  DOUB Y N 5  
A1AYQ C4 C5  SING Y N 6  
A1AYQ C5 C6  DOUB Y N 7  
A1AYQ C6 C7  SING Y N 8  
A1AYQ C7 C8  DOUB Y N 9  
A1AYQ C8 CL1 SING N N 10 
A1AYQ C8 N3  SING Y N 11 
A1AYQ C3 N3  SING Y N 12 
A1AYQ C4 N3  SING Y N 13 
A1AYQ C1 H3  SING N N 14 
A1AYQ C1 H2  SING N N 15 
A1AYQ C1 H1  SING N N 16 
A1AYQ C2 H5  SING N N 17 
A1AYQ C2 H4  SING N N 18 
A1AYQ C5 H6  SING N N 19 
A1AYQ C7 H8  SING N N 20 
A1AYQ C6 H7  SING N N 21 
# 
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 
A1AYQ SMILES           ACDLabs              12.01 "Clc1cccc2nnc(CC)n12"                                             
A1AYQ InChI            InChI                1.06  "InChI=1S/C8H8ClN3/c1-2-7-10-11-8-5-3-4-6(9)12(7)8/h3-5H,2H2,1H3" 
A1AYQ InChIKey         InChI                1.06  RGZGODCNISGVLM-UHFFFAOYSA-N                                       
A1AYQ SMILES_CANONICAL CACTVS               3.385 "CCc1nnc2cccc(Cl)n12"                                             
A1AYQ SMILES           CACTVS               3.385 "CCc1nnc2cccc(Cl)n12"                                             
A1AYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1nnc2n1c(ccc2)Cl"                                             
A1AYQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1nnc2n1c(ccc2)Cl"                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AYQ "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine" 
A1AYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-chloranyl-3-ethyl-[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 
A1AYQ "Create component" 2024-07-11 RCSB 
A1AYQ "Initial release"  2025-03-26 RCSB 
# 
