data_A1I0Q
# 
_chem_comp.id                                    A1I0Q 
_chem_comp.name                                  "2-chloranyl-~{N}-[[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 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                        439.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0Q 
_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        9I6T 
_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 
A1I0Q C4  C1  C  0 1 Y N N N N N 20.532 -22.061 3.213  4.899  3.448  -0.449 C4  A1I0Q 1  
A1I0Q C14 C2  C  0 1 N N N N N N 19.175 -24.471 -2.295 -4.150 0.792  -0.521 C14 A1I0Q 2  
A1I0Q C5  C3  C  0 1 Y N N N N N 20.258 -20.942 2.475  3.858  2.998  -1.241 C5  A1I0Q 3  
A1I0Q C6  C4  C  0 1 Y N N N N N 21.262 -20.338 1.745  2.987  2.038  -0.760 C6  A1I0Q 4  
A1I0Q C11 C5  C  0 1 Y N N N N N 21.745 -21.830 -1.335 -0.990 -1.109 -1.322 C11 A1I0Q 5  
A1I0Q C7  C6  C  0 1 Y N N N N N 22.559 -20.832 1.769  3.159  1.526  0.521  C7  A1I0Q 6  
A1I0Q C8  C7  C  0 1 Y N N N N N 24.415 -20.919 0.190  2.264  -0.719 0.444  C8  A1I0Q 7  
A1I0Q C9  C8  C  0 1 Y N N N N N 24.177 -21.965 -0.694 1.175  -1.358 -0.112 C9  A1I0Q 8  
A1I0Q C10 C9  C  0 1 Y N N N N N 22.899 -22.589 -1.102 -0.197 -0.808 -0.215 C10 A1I0Q 9  
A1I0Q C12 C10 C  0 1 Y N N N N N 20.551 -22.424 -1.721 -2.265 -0.589 -1.415 C12 A1I0Q 10 
A1I0Q C13 C11 C  0 1 Y N N N N N 20.463 -23.804 -1.873 -2.757 0.228  -0.413 C13 A1I0Q 11 
A1I0Q N1  N1  N  0 1 N N N N N N 23.554 -20.204 0.998  2.282  0.555  1.010  N1  A1I0Q 12 
A1I0Q N2  N2  N  0 1 N N N N N N 19.420 -25.669 -3.090 -5.101 -0.132 0.101  N2  A1I0Q 13 
A1I0Q C3  C12 C  0 1 Y N N N N N 21.815 -22.563 3.247  5.072  2.940  0.826  C3  A1I0Q 14 
A1I0Q N3  N3  N  0 1 Y N N N N N 25.368 -22.417 -1.219 1.577  -2.567 -0.543 N3  A1I0Q 15 
A1I0Q C1  C13 C  0 1 N N N N N N 24.278 -22.576 2.657  4.397  1.427  2.701  C1  A1I0Q 16 
A1I0Q C2  C14 C  0 1 Y N N N N N 22.849 -21.972 2.529  4.206  1.980  1.312  C2  A1I0Q 17 
A1I0Q CL1 CL1 CL 0 0 N N N N N N 20.853 -18.946 0.805  1.681  1.474  -1.754 CL1 A1I0Q 18 
A1I0Q C15 C15 C  0 1 N N N N N N 18.714 -26.787 -3.003 -6.415 0.167  0.123  C15 A1I0Q 19 
A1I0Q O1  O1  O  0 1 N N N N N N 17.703 -26.902 -2.300 -6.810 1.201  -0.372 O1  A1I0Q 20 
A1I0Q C16 C16 C  0 1 N N N N N N 19.203 -27.974 -3.820 -7.393 -0.784 0.764  C16 A1I0Q 21 
A1I0Q C17 C17 C  0 1 Y N N N N N 21.611 -24.562 -1.642 -1.975 0.529  0.688  C17 A1I0Q 22 
A1I0Q C18 C18 C  0 1 Y N N N N N 22.807 -23.968 -1.267 -0.700 0.012  0.795  C18 A1I0Q 23 
A1I0Q C19 C19 C  0 1 Y N N N N N 26.335 -21.663 -0.685 2.866  -2.717 -0.286 C19 A1I0Q 24 
A1I0Q C20 C20 C  0 1 Y N N N N N 27.736 -21.685 -0.876 3.759  -3.782 -0.531 C20 A1I0Q 25 
A1I0Q C21 C21 C  0 1 Y N N N N N 28.512 -20.798 -0.197 5.059  -3.662 -0.152 C21 A1I0Q 26 
A1I0Q C22 C22 C  0 1 Y N N N N N 27.912 -19.873 0.704  5.498  -2.484 0.478  C22 A1I0Q 27 
A1I0Q C23 C23 C  0 1 Y N N N N N 26.574 -19.840 0.879  4.637  -1.473 0.707  C23 A1I0Q 28 
A1I0Q N4  N4  N  0 1 Y N N N N N 25.796 -20.733 0.185  3.323  -1.578 0.337  N4  A1I0Q 29 
A1I0Q H1  H1  H  0 1 N N N N N N 19.745 -22.550 3.768  5.580  4.195  -0.828 H1  A1I0Q 30 
A1I0Q H2  H2  H  0 1 N N N N N N 18.586 -23.761 -2.894 -4.193 1.755  -0.012 H2  A1I0Q 31 
A1I0Q H3  H3  H  0 1 N N N N N N 18.608 -24.751 -1.395 -4.407 0.925  -1.572 H3  A1I0Q 32 
A1I0Q H4  H4  H  0 1 N N N N N N 19.259 -20.532 2.464  3.726  3.397  -2.236 H4  A1I0Q 33 
A1I0Q H5  H5  H  0 1 N N N N N N 21.785 -20.758 -1.212 -0.605 -1.743 -2.107 H5  A1I0Q 34 
A1I0Q H6  H6  H  0 1 N N N N N N 19.682 -21.809 -1.905 -2.880 -0.821 -2.272 H6  A1I0Q 35 
A1I0Q H7  H7  H  0 1 N N N N N N 23.640 -19.208 1.036  1.684  0.768  1.744  H7  A1I0Q 36 
A1I0Q H8  H8  H  0 1 N N N N N N 20.174 -25.645 -3.747 -4.785 -0.959 0.498  H8  A1I0Q 37 
A1I0Q H9  H9  H  0 1 N N N N N N 22.023 -23.437 3.846  5.889  3.290  1.439  H9  A1I0Q 38 
A1I0Q H10 H10 H  0 1 N N N N N N 24.803 -22.103 3.500  5.049  0.555  2.659  H10 A1I0Q 39 
A1I0Q H11 H11 H  0 1 N N N N N N 24.204 -23.659 2.833  4.850  2.188  3.337  H11 A1I0Q 40 
A1I0Q H12 H12 H  0 1 N N N N N N 24.838 -22.393 1.728  3.430  1.138  3.113  H12 A1I0Q 41 
A1I0Q H13 H13 H  0 1 N N N N N N 20.231 -27.801 -4.170 -7.351 -1.747 0.255  H13 A1I0Q 42 
A1I0Q H14 H14 H  0 1 N N N N N N 19.171 -28.893 -3.217 -7.136 -0.917 1.815  H14 A1I0Q 43 
A1I0Q H16 H16 H  0 1 N N N N N N 21.568 -25.635 -1.758 -2.364 1.168  1.467  H16 A1I0Q 44 
A1I0Q H17 H17 H  0 1 N N N N N N 23.679 -24.584 -1.101 -0.091 0.248  1.655  H17 A1I0Q 45 
A1I0Q H18 H18 H  0 1 N N N N N N 28.184 -22.397 -1.553 3.413  -4.683 -1.014 H18 A1I0Q 46 
A1I0Q H19 H19 H  0 1 N N N N N N 29.582 -20.795 -0.341 5.752  -4.470 -0.333 H19 A1I0Q 47 
A1I0Q H20 H20 H  0 1 N N N N N N 28.537 -19.187 1.256  6.531  -2.389 0.780  H20 A1I0Q 48 
A1I0Q H21 H21 H  0 1 N N N N N N 26.124 -19.125 1.552  4.986  -0.573 1.192  H21 A1I0Q 49 
A1I0Q CL2 CL2 CL 0 0 N Y N N N N 17.914 -28.121 -5.424 -9.060 -0.109 0.634  CL2 A1I0Q 50 
# 
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 
A1I0Q C16 C15 SING N N 1  
A1I0Q N2  C15 SING N N 2  
A1I0Q N2  C14 SING N N 3  
A1I0Q C15 O1  DOUB N N 4  
A1I0Q C14 C13 SING N N 5  
A1I0Q C13 C12 DOUB Y N 6  
A1I0Q C13 C17 SING Y N 7  
A1I0Q C12 C11 SING Y N 8  
A1I0Q C17 C18 DOUB Y N 9  
A1I0Q C11 C10 DOUB Y N 10 
A1I0Q C18 C10 SING Y N 11 
A1I0Q N3  C9  SING Y N 12 
A1I0Q N3  C19 DOUB Y N 13 
A1I0Q C10 C9  SING N N 14 
A1I0Q C20 C19 SING Y N 15 
A1I0Q C20 C21 DOUB Y N 16 
A1I0Q C9  C8  DOUB Y N 17 
A1I0Q C19 N4  SING Y N 18 
A1I0Q C21 C22 SING Y N 19 
A1I0Q N4  C8  SING Y N 20 
A1I0Q N4  C23 SING Y N 21 
A1I0Q C8  N1  SING N N 22 
A1I0Q C22 C23 DOUB Y N 23 
A1I0Q CL1 C6  SING N N 24 
A1I0Q N1  C7  SING N N 25 
A1I0Q C6  C7  DOUB Y N 26 
A1I0Q C6  C5  SING Y N 27 
A1I0Q C7  C2  SING Y N 28 
A1I0Q C5  C4  DOUB Y N 29 
A1I0Q C2  C1  SING N N 30 
A1I0Q C2  C3  DOUB Y N 31 
A1I0Q C4  C3  SING Y N 32 
A1I0Q C4  H1  SING N N 33 
A1I0Q C14 H2  SING N N 34 
A1I0Q C14 H3  SING N N 35 
A1I0Q C5  H4  SING N N 36 
A1I0Q C11 H5  SING N N 37 
A1I0Q C12 H6  SING N N 38 
A1I0Q N1  H7  SING N N 39 
A1I0Q N2  H8  SING N N 40 
A1I0Q C3  H9  SING N N 41 
A1I0Q C1  H10 SING N N 42 
A1I0Q C1  H11 SING N N 43 
A1I0Q C1  H12 SING N N 44 
A1I0Q C16 H13 SING N N 45 
A1I0Q C16 H14 SING N N 46 
A1I0Q C17 H16 SING N N 47 
A1I0Q C18 H17 SING N N 48 
A1I0Q C20 H18 SING N N 49 
A1I0Q C21 H19 SING N N 50 
A1I0Q C22 H20 SING N N 51 
A1I0Q C23 H21 SING N N 52 
A1I0Q C16 CL2 SING N N 53 
# 
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 
A1I0Q InChI            InChI                1.06  "InChI=1S/C23H20Cl2N4O/c1-15-5-4-6-18(25)21(15)28-23-22(27-19-7-2-3-12-29(19)23)17-10-8-16(9-11-17)14-26-20(30)13-24/h2-12,28H,13-14H2,1H3,(H,26,30)" 
A1I0Q InChIKey         InChI                1.06  VTWGMWNUMCBRLX-UHFFFAOYSA-N                                                                                                                           
A1I0Q SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(CNC(=O)CCl)cc4"                                                                                                     
A1I0Q SMILES           CACTVS               3.385 "Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(CNC(=O)CCl)cc4"                                                                                                     
A1I0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)CNC(=O)CCl)Cl"                                                                                                   
A1I0Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)CNC(=O)CCl)Cl"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1I0Q 
_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]phenyl]methyl]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 
A1I0Q "Create component" 2025-01-31 PDBE 
A1I0Q "Initial release"  2025-07-30 RCSB 
# 
