data_A1I8X
# 
_chem_comp.id                                    A1I8X 
_chem_comp.name                                  "2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_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                        276.682 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I8X 
_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        9QOW 
_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 
A1I8X N14  N1  N  0 1 Y N N N N N 46.551 -32.376 -9.614  3.488  2.568  -0.061 N14  A1I8X 1  
A1I8X C13  C1  C  0 1 Y N N N N N 45.894 -33.176 -8.722  2.313  3.271  -0.078 C13  A1I8X 2  
A1I8X C12  C2  C  0 1 Y N N N N N 44.700 -32.614 -8.384  1.273  2.422  -0.056 C12  A1I8X 3  
A1I8X C7   C3  C  0 1 Y N N N N N 42.614 -30.269 -8.051  -0.197 -0.421 0.016  C7   A1I8X 4  
A1I8X N9   N2  N  0 1 Y N N N N N 41.274 -29.528 -6.482  -2.147 -1.159 -0.464 N9   A1I8X 5  
A1I8X C10  C4  C  0 1 Y N N N N N 43.777 -30.255 -8.966  1.272  -0.221 0.010  C10  A1I8X 6  
A1I8X C2   C5  C  0 1 N N N N N N 38.799 -31.270 -5.725  -4.539 0.551  -0.069 C2   A1I8X 7  
A1I8X C4   C6  C  0 1 N N N N N N 40.287 -31.594 -5.669  -3.605 0.122  1.032  C4   A1I8X 8  
A1I8X C6   C7  C  0 1 Y N N N N N 41.886 -31.343 -7.604  -1.111 0.227  0.798  C6   A1I8X 9  
A1I8X C18  C8  C  0 1 Y N N N N N 44.228 -29.112 -9.630  2.148  -1.308 0.037  C18  A1I8X 10 
A1I8X C11  C9  C  0 1 Y N N N N N 44.604 -31.393 -9.101  1.829  1.070  -0.023 C11  A1I8X 11 
A1I8X C15  C10 C  0 1 Y N N N N N 45.786 -31.277 -9.857  3.227  1.218  -0.032 C15  A1I8X 12 
A1I8X C17  C11 C  0 1 Y N N N N N 45.460 -29.084 -10.261 3.512  -1.076 0.019  C17  A1I8X 13 
A1I8X N1   N3  N  0 1 N N N N N N 38.361 -30.644 -6.800  -5.788 0.960  0.228  N1   A1I8X 14 
A1I8X N16  N4  N  0 1 Y N N N N N 46.209 -30.173 -10.471 4.006  0.144  -0.007 N16  A1I8X 15 
A1I8X N5   N5  N  0 1 Y N N N N N 41.082 -30.854 -6.642  -2.318 -0.275 0.455  N5   A1I8X 16 
A1I8X N8   N6  N  0 1 Y N N N N N 42.207 -29.175 -7.342  -0.899 -1.275 -0.752 N8   A1I8X 17 
A1I8X O3   O1  O  0 1 N N N N N N 38.051 -31.619 -4.804  -4.167 0.529  -1.223 O3   A1I8X 18 
A1I8X CL19 CL1 CL 0 0 N N N N N N 43.134 -27.803 -9.918  1.533  -2.931 0.079  CL19 A1I8X 19 
A1I8X H14  H1  H  0 1 N N N N N N 47.445 -32.566 -10.020 4.373  2.963  -0.072 H14  A1I8X 20 
A1I8X H13  H2  H  0 1 N N N N N N 46.266 -34.115 -8.341  2.235  4.348  -0.105 H13  A1I8X 21 
A1I8X H12  H3  H  0 1 N N N N N N 43.968 -33.020 -7.702  0.226  2.687  -0.062 H12  A1I8X 22 
A1I8X H4B  H4  H  0 1 N N N N N N 40.416 -32.670 -5.860  -3.453 0.951  1.724  H4B  A1I8X 23 
A1I8X H4A  H5  H  0 1 N N N N N N 40.658 -31.353 -4.662  -4.038 -0.723 1.568  H4A  A1I8X 24 
A1I8X H6   H6  H  0 1 N N N N N N 41.946 -32.364 -7.951  -0.909 0.986  1.539  H6   A1I8X 25 
A1I8X H17  H7  H  0 1 N N N N N N 45.837 -28.131 -10.602 4.189  -1.918 0.040  H17  A1I8X 26 
A1I8X H1A  H8  H  0 1 N N N N N N 37.388 -30.433 -6.894  -6.086 0.978  1.151  H1A  A1I8X 27 
A1I8X H1B  H9  H  0 1 N N N N N N 39.002 -30.380 -7.521  -6.390 1.237  -0.481 H1B  A1I8X 28 
# 
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 
A1I8X N16  C17 SING Y N 1  
A1I8X N16  C15 DOUB Y N 2  
A1I8X C17  C18 DOUB Y N 3  
A1I8X CL19 C18 SING N N 4  
A1I8X C15  N14 SING Y N 5  
A1I8X C15  C11 SING Y N 6  
A1I8X C18  C10 SING Y N 7  
A1I8X N14  C13 SING Y N 8  
A1I8X C11  C10 DOUB Y N 9  
A1I8X C11  C12 SING Y N 10 
A1I8X C10  C7  SING N N 11 
A1I8X C13  C12 DOUB Y N 12 
A1I8X C7   C6  DOUB Y N 13 
A1I8X C7   N8  SING Y N 14 
A1I8X C6   N5  SING Y N 15 
A1I8X N8   N9  DOUB Y N 16 
A1I8X N1   C2  SING N N 17 
A1I8X N5   N9  SING Y N 18 
A1I8X N5   C4  SING N N 19 
A1I8X C2   C4  SING N N 20 
A1I8X C2   O3  DOUB N N 21 
A1I8X N14  H14 SING N N 22 
A1I8X C13  H13 SING N N 23 
A1I8X C12  H12 SING N N 24 
A1I8X C4   H4B SING N N 25 
A1I8X C4   H4A SING N N 26 
A1I8X C6   H6  SING N N 27 
A1I8X C17  H17 SING N N 28 
A1I8X N1   H1A SING N N 29 
A1I8X N1   H1B SING N N 30 
# 
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 
A1I8X InChI            InChI                1.06  "InChI=1S/C11H9ClN6O/c12-7-3-15-11-6(1-2-14-11)10(7)8-4-18(17-16-8)5-9(13)19/h1-4H,5H2,(H2,13,19)(H,14,15)" 
A1I8X InChIKey         InChI                1.06  DHQUJKOJRVQESG-UHFFFAOYSA-N                                                                                 
A1I8X SMILES_CANONICAL CACTVS               3.385 "NC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23"                                                                      
A1I8X SMILES           CACTVS               3.385 "NC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23"                                                                      
A1I8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CC(=O)N"                                                                    
A1I8X SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CC(=O)N"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I8X 
_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        "2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]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 
A1I8X "Create component" 2025-03-26 PDBE 
A1I8X "Initial release"  2025-11-19 RCSB 
# 
