data_A1I0R
# 
_chem_comp.id                                    A1I0R 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-31 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        431.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0R 
_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        9I6U 
_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 
A1I0R C4  C1  C  0 1 Y N N N N N 19.685 22.488 3.359  6.064  2.096  0.490  C4  A1I0R 1  
A1I0R C14 C2  C  0 1 N N N N N N 20.719 25.232 -3.083 -6.087 0.315  0.165  C14 A1I0R 2  
A1I0R C5  C3  C  0 1 Y N N N N N 18.322 22.655 3.484  5.362  2.231  -0.694 C5  A1I0R 3  
A1I0R C6  C4  C  0 1 Y N N N N N 17.482 21.728 2.903  4.035  1.854  -0.758 C6  A1I0R 4  
A1I0R C11 C5  C  0 1 N N N N N N 17.495 23.150 -0.493 -1.514 -0.705 1.583  C11 A1I0R 5  
A1I0R C7  C6  C  0 1 Y N N N N N 17.981 20.628 2.202  3.405  1.339  0.370  C7  A1I0R 6  
A1I0R C8  C7  C  0 1 Y N N N N N 16.094 20.096 0.743  1.726  -0.387 0.107  C8  A1I0R 7  
A1I0R C9  C8  C  0 1 Y N N N N N 16.121 20.995 -0.328 0.476  -0.916 0.119  C9  A1I0R 8  
A1I0R C10 C9  C  0 1 N N N N N N 17.341 21.681 -0.888 -0.801 -0.150 0.348  C10 A1I0R 9  
A1I0R C12 C10 C  0 1 N N N N N N 18.864 23.660 -0.946 -2.811 0.073  1.815  C12 A1I0R 10 
A1I0R C13 C11 C  0 1 N N N N N N 19.032 23.528 -2.451 -3.719 -0.073 0.593  C13 A1I0R 11 
A1I0R N1  N1  N  0 1 N N N N N N 17.100 19.709 1.593  2.063  0.957  0.309  N1  A1I0R 12 
A1I0R N2  N2  N  0 1 N N N N N N 20.373 23.961 -2.872 -4.961 0.671  0.816  N2  A1I0R 13 
A1I0R C3  C12 C  0 1 Y N N N N N 20.191 21.404 2.670  5.443  1.579  1.612  C3  A1I0R 14 
A1I0R N3  N3  N  0 1 Y N N N N N 14.899 21.098 -0.870 0.568  -2.231 -0.107 N3  A1I0R 15 
A1I0R C1  C13 C  0 1 N N N N N N 19.967 19.258 1.284  3.436  0.648  2.782  C1  A1I0R 16 
A1I0R C2  C14 C  0 1 Y N N N N N 19.360 20.459 2.069  4.114  1.205  1.556  C2  A1I0R 17 
A1I0R CL1 CL1 CL 0 0 N N N N N N 15.780 21.942 3.081  3.154  2.024  -2.244 CL1 A1I0R 18 
A1I0R O1  O1  O  0 1 N N N N N N 19.936 26.180 -2.998 -6.071 -0.623 -0.604 O1  A1I0R 19 
A1I0R C15 C15 C  0 1 N N N N N N 22.149 25.444 -3.525 -7.364 1.081  0.394  C15 A1I0R 20 
A1I0R C16 C16 C  0 1 N N N N N N 18.766 22.097 -2.909 -3.007 0.481  -0.642 C16 A1I0R 21 
A1I0R C17 C17 C  0 1 N N N N N N 17.419 21.582 -2.410 -1.710 -0.297 -0.874 C17 A1I0R 22 
A1I0R C18 C18 C  0 1 Y N N N N N 14.072 20.333 -0.150 1.842  -2.559 -0.263 C18 A1I0R 23 
A1I0R C19 C19 C  0 1 Y N N N N N 12.689 20.097 -0.259 2.481  -3.789 -0.519 C19 A1I0R 24 
A1I0R C20 C20 C  0 1 Y N N N N N 12.094 19.263 0.632  3.835  -3.826 -0.633 C20 A1I0R 25 
A1I0R C21 C21 C  0 1 Y N N N N N 12.844 18.626 1.642  4.580  -2.641 -0.495 C21 A1I0R 26 
A1I0R C22 C22 C  0 1 Y N N N N N 14.169 18.850 1.758  3.958  -1.470 -0.251 C22 A1I0R 27 
A1I0R N4  N4  N  0 1 Y N N N N N 14.768 19.691 0.857  2.596  -1.416 -0.133 N4  A1I0R 28 
A1I0R H1  H1  H  0 1 N N N N N N 20.359 23.207 3.801  7.102  2.392  0.538  H1  A1I0R 29 
A1I0R H2  H2  H  0 1 N N N N N N 17.919 23.497 4.027  5.852  2.631  -1.569 H2  A1I0R 30 
A1I0R H3  H3  H  0 1 N N N N N N 17.411 23.246 0.600  -1.745 -1.758 1.426  H3  A1I0R 31 
A1I0R H4  H4  H  0 1 N N N N N N 16.705 23.744 -0.975 -0.867 -0.600 2.454  H4  A1I0R 32 
A1I0R H5  H5  H  0 1 N N N N N N 18.219 21.152 -0.490 -0.570 0.904  0.504  H5  A1I0R 33 
A1I0R H6  H6  H  0 1 N N N N N N 19.649 23.074 -0.445 -3.319 -0.322 2.695  H6  A1I0R 34 
A1I0R H7  H7  H  0 1 N N N N N N 18.962 24.719 -0.666 -2.580 1.127  1.972  H7  A1I0R 35 
A1I0R H8  H8  H  0 1 N N N N N N 18.288 24.179 -2.932 -3.951 -1.127 0.437  H8  A1I0R 36 
A1I0R H9  H9  H  0 1 N N N N N N 17.213 18.735 1.789  1.364  1.622  0.407  H9  A1I0R 37 
A1I0R H10 H10 H  0 1 N N N N N N 21.070 23.257 -3.009 -4.974 1.421  1.431  H10 A1I0R 38 
A1I0R H11 H11 H  0 1 N N N N N N 21.262 21.284 2.594  5.994  1.475  2.534  H11 A1I0R 39 
A1I0R H12 H12 H  0 1 N N N N N N 20.097 19.538 0.228  3.555  -0.436 2.801  H12 A1I0R 40 
A1I0R H13 H13 H  0 1 N N N N N N 20.943 18.994 1.716  3.888  1.079  3.675  H13 A1I0R 41 
A1I0R H14 H14 H  0 1 N N N N N N 19.289 18.394 1.354  2.375  0.897  2.754  H14 A1I0R 42 
A1I0R H15 H15 H  0 1 N N N N N N 22.585 26.345 -3.069 -7.639 1.023  1.447  H15 A1I0R 43 
A1I0R H16 H16 H  0 1 N N N N N N 22.779 24.573 -3.291 -7.217 2.124  0.114  H16 A1I0R 44 
A1I0R H18 H18 H  0 1 N N N N N N 18.773 22.068 -4.009 -3.654 0.377  -1.513 H18 A1I0R 45 
A1I0R H19 H19 H  0 1 N N N N N N 19.562 21.445 -2.520 -2.775 1.535  -0.486 H19 A1I0R 46 
A1I0R H20 H20 H  0 1 N N N N N N 16.613 22.185 -2.854 -1.202 0.098  -1.754 H20 A1I0R 47 
A1I0R H21 H21 H  0 1 N N N N N N 17.299 20.531 -2.711 -1.941 -1.350 -1.031 H21 A1I0R 48 
A1I0R H22 H22 H  0 1 N N N N N N 12.111 20.571 -1.038 1.900  -4.694 -0.623 H22 A1I0R 49 
A1I0R H23 H23 H  0 1 N N N N N N 11.031 19.085 0.566  4.337  -4.762 -0.828 H23 A1I0R 50 
A1I0R H24 H24 H  0 1 N N N N N N 12.353 17.953 2.329  5.656  -2.669 -0.586 H24 A1I0R 51 
A1I0R H25 H25 H  0 1 N N N N N N 14.744 18.378 2.541  4.541  -0.566 -0.146 H25 A1I0R 52 
A1I0R CL2 CL2 CL 0 0 N Y N N N N 21.891 25.670 -5.548 -8.681 0.368  -0.611 CL2 A1I0R 53 
# 
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 
A1I0R C15 C14 SING N N 1  
A1I0R C14 O1  DOUB N N 2  
A1I0R C14 N2  SING N N 3  
A1I0R C16 C13 SING N N 4  
A1I0R C16 C17 SING N N 5  
A1I0R N2  C13 SING N N 6  
A1I0R C13 C12 SING N N 7  
A1I0R C17 C10 SING N N 8  
A1I0R C12 C11 SING N N 9  
A1I0R C10 C11 SING N N 10 
A1I0R C10 C9  SING N N 11 
A1I0R N3  C9  SING Y N 12 
A1I0R N3  C18 DOUB Y N 13 
A1I0R C9  C8  DOUB Y N 14 
A1I0R C19 C18 SING Y N 15 
A1I0R C19 C20 DOUB Y N 16 
A1I0R C18 N4  SING Y N 17 
A1I0R C20 C21 SING Y N 18 
A1I0R C8  N4  SING Y N 19 
A1I0R C8  N1  SING N N 20 
A1I0R N4  C22 SING Y N 21 
A1I0R C1  C2  SING N N 22 
A1I0R N1  C7  SING N N 23 
A1I0R C21 C22 DOUB Y N 24 
A1I0R C2  C7  DOUB Y N 25 
A1I0R C2  C3  SING Y N 26 
A1I0R C7  C6  SING Y N 27 
A1I0R C3  C4  DOUB Y N 28 
A1I0R C6  CL1 SING N N 29 
A1I0R C6  C5  DOUB Y N 30 
A1I0R C4  C5  SING Y N 31 
A1I0R C4  H1  SING N N 32 
A1I0R C5  H2  SING N N 33 
A1I0R C11 H3  SING N N 34 
A1I0R C11 H4  SING N N 35 
A1I0R C10 H5  SING N N 36 
A1I0R C12 H6  SING N N 37 
A1I0R C12 H7  SING N N 38 
A1I0R C13 H8  SING N N 39 
A1I0R N1  H9  SING N N 40 
A1I0R N2  H10 SING N N 41 
A1I0R C3  H11 SING N N 42 
A1I0R C1  H12 SING N N 43 
A1I0R C1  H13 SING N N 44 
A1I0R C1  H14 SING N N 45 
A1I0R C15 H15 SING N N 46 
A1I0R C15 H16 SING N N 47 
A1I0R C16 H18 SING N N 48 
A1I0R C16 H19 SING N N 49 
A1I0R C17 H20 SING N N 50 
A1I0R C17 H21 SING N N 51 
A1I0R C19 H22 SING N N 52 
A1I0R C20 H23 SING N N 53 
A1I0R C21 H24 SING N N 54 
A1I0R C22 H25 SING N N 55 
A1I0R C15 CL2 SING N N 56 
# 
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 
A1I0R InChI            InChI                1.06  "InChI=1S/C22H24Cl2N4O/c1-14-5-4-6-17(24)20(14)27-22-21(26-18-7-2-3-12-28(18)22)15-8-10-16(11-9-15)25-19(29)13-23/h2-7,12,15-16,27H,8-11,13H2,1H3,(H,25,29)/t15-,16-" 
A1I0R InChIKey         InChI                1.06  GNOJQZDTNRWHJM-WKILWMFISA-N                                                                                                                                           
A1I0R SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Cl)c1Nc2n3ccccc3nc2[C@@H]4CC[C@H](CC4)NC(=O)CCl"                                                                                                             
A1I0R SMILES           CACTVS               3.385 "Cc1cccc(Cl)c1Nc2n3ccccc3nc2[CH]4CC[CH](CC4)NC(=O)CCl"                                                                                                                
A1I0R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)C4CCC(CC4)NC(=O)CCl)Cl"                                                                                                                    
A1I0R SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)C4CCC(CC4)NC(=O)CCl)Cl"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I0R 
_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-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]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 
A1I0R "Create component" 2025-01-31 PDBE 
A1I0R "Initial release"  2025-07-30 RCSB 
# 
