data_A1H6T
# 
_chem_comp.id                                    A1H6T 
_chem_comp.name                                  "(~{R})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        325.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6T 
_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        9ESB 
_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 
A1H6T N1  N1  N  0 1 Y N N N N N 10.821 -29.834 -36.322 -1.638 1.439  0.147  N1  A1H6T 1  
A1H6T N3  N2  N  0 1 Y N N N N N 11.139 -30.860 -31.913 2.563  0.860  0.071  N3  A1H6T 2  
A1H6T C4  C1  C  0 1 N N R N N N 10.853 -28.589 -32.928 1.032  -0.695 1.270  C4  A1H6T 3  
A1H6T C5  C2  C  0 1 Y N N N N N 10.860 -28.770 -34.418 -0.245 -0.041 0.808  C5  A1H6T 4  
A1H6T C6  C3  C  0 1 Y N N N N N 10.884 -27.816 -35.392 -1.443 -0.643 0.625  C6  A1H6T 5  
A1H6T C7  C4  C  0 1 Y N N N N N 10.762 -27.992 -37.887 -3.652 0.163  -0.105 C7  A1H6T 6  
A1H6T C8  C5  C  0 1 Y N N N N N 11.065 -28.811 -38.962 -4.410 1.248  -0.523 C8  A1H6T 7  
A1H6T C10 C6  C  0 1 Y N N N N N 10.865 -26.930 -40.448 -6.328 -0.171 -0.721 C10 A1H6T 8  
A1H6T C13 C7  C  0 1 Y N N N N N 10.731 -31.928 -31.106 3.565  1.114  -0.845 C13 A1H6T 9  
A1H6T C15 C8  C  0 1 Y N N N N N 12.371 -31.188 -32.408 2.217  2.046  0.615  C15 A1H6T 10 
A1H6T CL  CL1 CL 0 0 N N N N N N 7.936  -28.463 -31.773 2.094  -3.064 -0.157 CL  A1H6T 11 
A1H6T C   C9  C  0 1 Y N N N N N 9.081  -29.738 -31.515 2.665  -1.446 -0.424 C   A1H6T 12 
A1H6T C3  C10 C  0 1 Y N N N N N 10.308 -29.746 -32.125 2.125  -0.424 0.269  C3  A1H6T 13 
A1H6T N4  N3  N  0 1 Y N N N N N 12.777 -32.368 -31.991 2.943  2.997  0.081  N4  A1H6T 14 
A1H6T C14 C11 C  0 1 Y N N N N N 11.765 -32.833 -31.182 3.782  2.477  -0.816 C14 A1H6T 15 
A1H6T C2  C12 C  0 1 Y N N N N N 9.452  -31.865 -30.493 4.135  0.052  -1.576 C2  A1H6T 16 
A1H6T C1  C13 C  0 1 Y N N N N N 8.652  -30.803 -30.690 3.687  -1.213 -1.366 C1  A1H6T 17 
A1H6T O   O1  O  0 1 N N N N N N 12.150 -28.260 -32.541 1.407  -0.163 2.542  O   A1H6T 18 
A1H6T N2  N4  N  0 1 Y N N N N N 10.854 -28.500 -36.555 -2.295 0.333  0.206  N2  A1H6T 19 
A1H6T N   N5  N  0 1 Y N N N N N 10.823 -29.996 -35.019 -0.416 1.250  0.499  N   A1H6T 20 
A1H6T C12 C14 C  0 1 Y N N N N N 10.497 -26.634 -38.092 -4.240 -1.089 0.007  C12 A1H6T 21 
A1H6T C11 C15 C  0 1 Y N N N N N 10.553 -26.113 -39.376 -5.576 -1.253 -0.301 C11 A1H6T 22 
A1H6T C9  C16 C  0 1 Y N N N N N 11.119 -28.274 -40.240 -5.746 1.078  -0.829 C9  A1H6T 23 
A1H6T H   H1  H  0 1 N N N N N N 10.204 -27.726 -32.717 0.877  -1.771 1.357  H   A1H6T 24 
A1H6T H3  H2  H  0 1 N N N N N N 10.919 -26.745 -35.261 -1.676 -1.686 0.779  H3  A1H6T 25 
A1H6T H4  H3  H  0 1 N N N N N N 11.258 -29.862 -38.806 -3.956 2.225  -0.607 H4  A1H6T 26 
A1H6T H6  H4  H  0 1 N N N N N N 10.910 -26.519 -41.446 -7.373 -0.302 -0.962 H6  A1H6T 27 
A1H6T H11 H5  H  0 1 N N N N N N 12.945 -30.552 -33.066 1.461  2.190  1.372  H11 A1H6T 28 
A1H6T H10 H6  H  0 1 N N N N N N 11.780 -33.785 -30.673 4.501  3.022  -1.410 H10 A1H6T 29 
A1H6T H2  H7  H  0 1 N N N N N N 9.119  -32.677 -29.863 4.919  0.242  -2.294 H2  A1H6T 30 
A1H6T H1  H8  H  0 1 N N N N N N 7.681  -30.763 -30.218 4.114  -2.038 -1.917 H1  A1H6T 31 
A1H6T H9  H9  H  0 1 N N N N N N 12.462 -27.531 -33.064 1.561  0.792  2.539  H9  A1H6T 32 
A1H6T H8  H10 H  0 1 N N N N N N 10.251 -25.996 -37.256 -3.653 -1.934 0.336  H8  A1H6T 33 
A1H6T H7  H11 H  0 1 N N N N N N 10.352 -25.065 -39.540 -6.034 -2.228 -0.217 H7  A1H6T 34 
A1H6T H5  H12 H  0 1 N N N N N N 11.361 -28.910 -41.079 -6.337 1.922  -1.154 H5  A1H6T 35 
# 
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 
A1H6T C   CL  SING N N 1  
A1H6T C   C1  SING Y N 2  
A1H6T C1  C2  DOUB Y N 3  
A1H6T C3  C   DOUB Y N 4  
A1H6T C4  C3  SING N N 5  
A1H6T C5  C4  SING N N 6  
A1H6T C5  N   SING Y N 7  
A1H6T N   N1  DOUB Y N 8  
A1H6T C6  C5  DOUB Y N 9  
A1H6T N2  C6  SING Y N 10 
A1H6T N1  N2  SING Y N 11 
A1H6T C7  N2  SING N N 12 
A1H6T C7  C8  DOUB Y N 13 
A1H6T C8  C9  SING Y N 14 
A1H6T C9  C10 DOUB Y N 15 
A1H6T C10 C11 SING Y N 16 
A1H6T C11 C12 DOUB Y N 17 
A1H6T C12 C7  SING Y N 18 
A1H6T O   C4  SING N N 19 
A1H6T N3  C3  SING Y N 20 
A1H6T N3  C13 SING Y N 21 
A1H6T C2  C13 SING Y N 22 
A1H6T C13 C14 DOUB Y N 23 
A1H6T C14 N4  SING Y N 24 
A1H6T N4  C15 DOUB Y N 25 
A1H6T C15 N3  SING Y N 26 
A1H6T C4  H   SING N N 27 
A1H6T C6  H3  SING N N 28 
A1H6T C8  H4  SING N N 29 
A1H6T C10 H6  SING N N 30 
A1H6T C15 H11 SING N N 31 
A1H6T C14 H10 SING N N 32 
A1H6T C2  H2  SING N N 33 
A1H6T C1  H1  SING N N 34 
A1H6T O   H9  SING N N 35 
A1H6T C12 H8  SING N N 36 
A1H6T C11 H7  SING N N 37 
A1H6T C9  H5  SING N N 38 
# 
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 
A1H6T InChI            InChI                1.06  "InChI=1S/C16H12ClN5O/c17-13-7-6-12-8-18-10-21(12)15(13)16(23)14-9-22(20-19-14)11-4-2-1-3-5-11/h1-10,16,23H/t16-/m0/s1" 
A1H6T InChIKey         InChI                1.06  CCHJFTLUGZUJFW-INIZCTEOSA-N                                                                                             
A1H6T SMILES_CANONICAL CACTVS               3.385 "O[C@@H](c1cn(nn1)c2ccccc2)c3n4cncc4ccc3Cl"                                                                             
A1H6T SMILES           CACTVS               3.385 "O[CH](c1cn(nn1)c2ccccc2)c3n4cncc4ccc3Cl"                                                                               
A1H6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)[C@@H](c3c(ccc4n3cnc4)Cl)O"                                                                         
A1H6T SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)C(c3c(ccc4n3cnc4)Cl)O"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H6T 
_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        "(~{R})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6T "Create component" 2024-03-26 PDBE 
A1H6T "Initial release"  2025-03-05 RCSB 
# 
