data_A1IER
# 
_chem_comp.id                                    A1IER 
_chem_comp.name                                  "(~{R})-(7-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                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                     A1IER 
_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        9FON 
_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 
A1IER C4   C1  C  0 1 Y N N N N N 83.186 76.794 7.338  1.712  0.451  0.958  C4   A1IER 1  
A1IER C6   C2  C  0 1 Y N N N N N 81.184 78.266 7.706  3.887  0.189  -0.164 C6   A1IER 2  
A1IER C7   C3  C  0 1 Y N N N N N 81.637 79.429 7.092  4.665  -0.578 -1.020 C7   A1IER 3  
A1IER C8   C4  C  0 1 Y N N N N N 80.731 80.427 6.767  5.957  -0.187 -1.315 C8   A1IER 4  
A1IER C10  C5  C  0 1 Y N N N N N 78.937 79.109 7.647  5.702  1.734  0.096  C10  A1IER 5  
A1IER N12  N1  N  0 1 Y N N N N N 81.953 76.498 9.165  1.980  -1.255 -0.312 N12  A1IER 6  
A1IER C15  C6  C  0 1 Y N N N N N 86.965 75.710 9.006  -2.510 1.247  0.555  C15  A1IER 7  
A1IER C20  C7  C  0 1 Y N N N N N 86.244 72.810 11.847 -3.427 -2.286 -1.306 C20  A1IER 8  
A1IER C22  C8  C  0 1 Y N N N N N 84.847 72.921 10.233 -1.776 -2.325 0.093  C22  A1IER 9  
A1IER O1   O1  O  0 1 N N N N N N 84.526 73.618 7.404  -0.930 -0.980 2.691  O1   A1IER 10 
A1IER C2   C9  C  0 1 N N R N N N 84.911 74.909 7.821  -0.697 0.037  1.714  C2   A1IER 11 
A1IER C3   C10 C  0 1 Y N N N N N 83.709 75.774 8.085  0.569  -0.274 0.957  C3   A1IER 12 
A1IER N5   N2  N  0 1 Y N N N N N 82.107 77.223 8.031  2.576  -0.207 0.138  N5   A1IER 13 
A1IER C9   C11 C  0 1 Y N N N N N 79.385 80.268 7.042  6.475  0.968  -0.758 C9   A1IER 14 
A1IER C11  C12 C  0 1 Y N N N N N 79.829 78.102 7.979  4.412  1.344  0.398  C11  A1IER 15 
A1IER N13  N3  N  0 1 Y N N N N N 82.929 75.620 9.195  0.783  -1.321 0.153  N13  A1IER 16 
A1IER C14  C13 C  0 1 Y N N N N N 85.904 74.855 8.956  -1.857 0.087  0.754  C14  A1IER 17 
A1IER C16  C14 C  0 1 Y N N N N N 87.900 75.655 10.063 -3.598 1.315  -0.338 C16  A1IER 18 
A1IER CL17 CL1 CL 0 0 N N N N N N 89.224 76.781 10.067 -4.435 2.816  -0.580 CL17 A1IER 19 
A1IER C18  C15 C  0 1 Y N N N N N 87.776 74.747 11.063 -3.989 0.200  -1.011 C18  A1IER 20 
A1IER C19  C16 C  0 1 Y N N N N N 86.699 73.839 11.049 -3.294 -1.009 -0.800 C19  A1IER 21 
A1IER N21  N4  N  0 1 Y N N N N N 85.100 72.248 11.332 -2.482 -3.042 -0.745 N21  A1IER 22 
A1IER N23  N5  N  0 1 Y N N N N N 85.774 73.900 9.995  -2.239 -1.050 0.090  N23  A1IER 23 
A1IER H4   H1  H  0 1 N N N N N N 83.555 77.175 6.397  1.898  1.369  1.497  H4   A1IER 24 
A1IER H7   H2  H  0 1 N N N N N N 82.687 79.554 6.870  4.261  -1.480 -1.456 H7   A1IER 25 
A1IER H8   H3  H  0 1 N N N N N N 81.079 81.335 6.296  6.562  -0.783 -1.982 H8   A1IER 26 
A1IER H10  H4  H  0 1 N N N N N N 77.886 78.987 7.862  6.111  2.633  0.533  H10  A1IER 27 
A1IER H15  H5  H  0 1 N N N N N N 87.093 76.443 8.223  -2.200 2.134  1.089  H15  A1IER 28 
A1IER H20  H6  H  0 1 N N N N N N 86.725 72.487 12.759 -4.155 -2.610 -2.035 H20  A1IER 29 
A1IER H22  H7  H  0 1 N N N N N N 84.002 72.724 9.589  -0.946 -2.688 0.681  H22  A1IER 30 
A1IER H1   H8  H  0 1 N N N N N N 85.301 73.092 7.244  -1.031 -1.867 2.319  H1   A1IER 31 
A1IER H2   H9  H  0 1 N N N N N N 85.441 75.376 6.978  -0.595 1.002  2.211  H2   A1IER 32 
A1IER H9   H10 H  0 1 N N N N N N 78.685 81.049 6.784  7.485  1.272  -0.990 H9   A1IER 33 
A1IER H11  H11 H  0 1 N N N N N N 79.475 77.195 8.447  3.809  1.943  1.065  H11  A1IER 34 
A1IER H18  H12 H  0 1 N N N N N N 88.499 74.720 11.865 -4.821 0.239  -1.698 H18  A1IER 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 
A1IER O1  C2   SING N N 1  
A1IER C2  C3   SING N N 2  
A1IER C3  C4   DOUB Y N 3  
A1IER C4  N5   SING Y N 4  
A1IER N5  C6   SING N N 5  
A1IER C6  C7   DOUB Y N 6  
A1IER C7  C8   SING Y N 7  
A1IER C8  C9   DOUB Y N 8  
A1IER C9  C10  SING Y N 9  
A1IER C10 C11  DOUB Y N 10 
A1IER N5  N12  SING Y N 11 
A1IER N12 N13  DOUB Y N 12 
A1IER C2  C14  SING N N 13 
A1IER C14 C15  DOUB Y N 14 
A1IER C15 C16  SING Y N 15 
A1IER C16 CL17 SING N N 16 
A1IER C16 C18  DOUB Y N 17 
A1IER C18 C19  SING Y N 18 
A1IER C19 C20  DOUB Y N 19 
A1IER C20 N21  SING Y N 20 
A1IER N21 C22  DOUB Y N 21 
A1IER C22 N23  SING Y N 22 
A1IER N13 C3   SING Y N 23 
A1IER N23 C14  SING Y N 24 
A1IER C11 C6   SING Y N 25 
A1IER N23 C19  SING Y N 26 
A1IER C4  H4   SING N N 27 
A1IER C7  H7   SING N N 28 
A1IER C8  H8   SING N N 29 
A1IER C10 H10  SING N N 30 
A1IER C15 H15  SING N N 31 
A1IER C20 H20  SING N N 32 
A1IER C22 H22  SING N N 33 
A1IER O1  H1   SING N N 34 
A1IER C2  H2   SING N N 35 
A1IER C9  H9   SING N N 36 
A1IER C11 H11  SING N N 37 
A1IER C18 H18  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 
A1IER InChI            InChI                1.06  "InChI=1S/C16H12ClN5O/c17-11-6-13-8-18-10-21(13)15(7-11)16(23)14-9-22(20-19-14)12-4-2-1-3-5-12/h1-10,16,23H" 
A1IER InChIKey         InChI                1.06  HLZKZNRPDYOLBZ-UHFFFAOYSA-N                                                                                  
A1IER SMILES_CANONICAL CACTVS               3.385 "O[C@@H](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4cncn34"                                                                
A1IER SMILES           CACTVS               3.385 "O[CH](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4cncn34"                                                                  
A1IER SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)[C@@H](c3cc(cc4n3cnc4)Cl)O"                                                              
A1IER SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)C(c3cc(cc4n3cnc4)Cl)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IER 
_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})-(7-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 
A1IER "Create component" 2024-06-14 PDBE 
A1IER "Initial release"  2025-04-23 RCSB 
# 
