data_A1A3Q
# 
_chem_comp.id                                    A1A3Q 
_chem_comp.name                                  "N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        204.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3Q 
_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        7HG9 
_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 
A1A3Q N1  N1  N 0 1 Y N N N N N 18.134 -13.564 -23.149 -0.357 -1.748 -0.202 N1  A1A3Q 1  
A1A3Q N3  N2  N 0 1 Y N N N N N 18.141 -15.409 -24.349 -1.327 0.169  -0.066 N3  A1A3Q 2  
A1A3Q C4  C1  C 0 1 Y N N N N N 18.476 -14.833 -23.144 -0.143 -0.461 -0.300 C4  A1A3Q 3  
A1A3Q C5  C2  C 0 1 Y N N N N N 17.546 -14.394 -25.082 -2.241 -0.827 0.174  C5  A1A3Q 4  
A1A3Q C6  C3  C 0 1 Y N N N N N 17.024 -14.697 -26.364 -3.580 -0.491 0.455  C6  A1A3Q 5  
A1A3Q C7  C4  C 0 1 Y N N N N N 17.162 -15.974 -26.844 -3.944 0.819  0.483  C7  A1A3Q 6  
A1A3Q C8  C5  C 0 1 Y N N N N N 17.823 -16.974 -26.070 -2.985 1.815  0.233  C8  A1A3Q 7  
A1A3Q O   O1  O 0 1 N N N N N N 20.397 -17.916 -22.261 3.482  1.412  0.072  O   A1A3Q 8  
A1A3Q C2  C6  C 0 1 N N N N N N 21.050 -16.882 -22.391 3.355  0.273  0.467  C2  A1A3Q 9  
A1A3Q C3  C7  C 0 1 N N N N N N 22.519 -16.900 -22.732 4.448  -0.369 1.283  C3  A1A3Q 10 
A1A3Q N   N3  N 0 1 N N N N N N 20.498 -15.689 -22.253 2.235  -0.420 0.178  N   A1A3Q 11 
A1A3Q C1  C8  C 0 1 N N S N N N 19.075 -15.593 -21.990 1.173  0.203  -0.615 C1  A1A3Q 12 
A1A3Q C   C9  C 0 1 N N N N N N 18.817 -14.879 -20.670 1.484  0.039  -2.104 C   A1A3Q 13 
A1A3Q N2  N4  N 0 1 Y N N N N N 17.553 -13.283 -24.367 -1.592 -1.975 0.077  N2  A1A3Q 14 
A1A3Q C9  C10 C 0 1 Y N N N N N 18.293 -16.686 -24.834 -1.706 1.479  -0.035 C9  A1A3Q 15 
A1A3Q H8  H1  H 0 1 N N N N N N 16.528 -13.938 -26.951 -4.309 -1.265 0.645  H8  A1A3Q 16 
A1A3Q H9  H2  H 0 1 N N N N N N 16.767 -16.225 -27.817 -4.967 1.092  0.696  H9  A1A3Q 17 
A1A3Q H10 H3  H 0 1 N N N N N N 17.949 -17.968 -26.473 -3.273 2.856  0.255  H10 A1A3Q 18 
A1A3Q H5  H4  H 0 1 N N N N N N 22.860 -17.941 -22.833 5.266  0.339  1.413  H5  A1A3Q 19 
A1A3Q H7  H5  H 0 1 N N N N N N 22.682 -16.368 -23.681 4.054  -0.653 2.258  H7  A1A3Q 20 
A1A3Q H6  H6  H 0 1 N N N N N N 23.087 -16.404 -21.931 4.814  -1.256 0.766  H6  A1A3Q 21 
A1A3Q H4  H7  H 0 1 N N N N N N 21.055 -14.862 -22.329 2.134  -1.332 0.494  H4  A1A3Q 22 
A1A3Q H3  H8  H 0 1 N N N N N N 18.631 -16.598 -21.947 1.112  1.263  -0.371 H3  A1A3Q 23 
A1A3Q H1  H9  H 0 1 N N N N N N 17.733 -14.818 -20.491 1.544  -1.022 -2.348 H1  A1A3Q 24 
A1A3Q H2  H10 H 0 1 N N N N N N 19.292 -15.439 -19.851 0.693  0.502  -2.693 H2  A1A3Q 25 
A1A3Q H   H11 H 0 1 N N N N N N 19.239 -13.864 -20.714 2.435  0.519  -2.331 H   A1A3Q 26 
A1A3Q H11 H12 H 0 1 N N N N N N 18.779 -17.446 -24.240 -0.977 2.252  -0.225 H11 A1A3Q 27 
# 
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 
A1A3Q C  C1  SING N N 1  
A1A3Q C1 N   SING N N 2  
A1A3Q N  C2  SING N N 3  
A1A3Q C2 O   DOUB N N 4  
A1A3Q C3 C2  SING N N 5  
A1A3Q C4 C1  SING N N 6  
A1A3Q C4 N1  DOUB Y N 7  
A1A3Q N1 N2  SING Y N 8  
A1A3Q N2 C5  DOUB Y N 9  
A1A3Q C5 C6  SING Y N 10 
A1A3Q C6 C7  DOUB Y N 11 
A1A3Q C7 C8  SING Y N 12 
A1A3Q C8 C9  DOUB Y N 13 
A1A3Q C9 N3  SING Y N 14 
A1A3Q N3 C4  SING Y N 15 
A1A3Q C5 N3  SING Y N 16 
A1A3Q C6 H8  SING N N 17 
A1A3Q C7 H9  SING N N 18 
A1A3Q C8 H10 SING N N 19 
A1A3Q C3 H5  SING N N 20 
A1A3Q C3 H7  SING N N 21 
A1A3Q C3 H6  SING N N 22 
A1A3Q N  H4  SING N N 23 
A1A3Q C1 H3  SING N N 24 
A1A3Q C  H1  SING N N 25 
A1A3Q C  H2  SING N N 26 
A1A3Q C  H   SING N N 27 
A1A3Q C9 H11 SING N N 28 
# 
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 
A1A3Q SMILES           ACDLabs              14.52   "CC(=O)NC(C)c1nnc2ccccn21"                                                                     
A1A3Q InChI            InChI                1.06    "InChI=1S/C10H12N4O/c1-7(11-8(2)15)10-13-12-9-5-3-4-6-14(9)10/h3-7H,1-2H3,(H,11,15)/t7-/m0/s1" 
A1A3Q InChIKey         InChI                1.06    VMFJFKMORNSDKQ-ZETCQYMHSA-N                                                                    
A1A3Q SMILES_CANONICAL CACTVS               3.385   "C[C@H](NC(C)=O)c1nnc2ccccn12"                                                                 
A1A3Q SMILES           CACTVS               3.385   "C[CH](NC(C)=O)c1nnc2ccccn12"                                                                  
A1A3Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1nnc2n1cccc2)NC(=O)C"                                                                
A1A3Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1nnc2n1cccc2)NC(=O)C"                                                                     
# 
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 
A1A3Q "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide"   
A1A3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S})-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A3Q "Create component" 2024-08-29 RCSB 
A1A3Q "Initial release"  2024-11-06 RCSB 
# 
