data_A1I0Y
# 
_chem_comp.id                                    A1I0Y 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 Cl N4 O2" 
_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                        420.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0Y 
_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        9I71 
_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 
A1I0Y C4  C1  C  0 1 Y N N N N N 21.546 -22.319 3.127  4.700  3.282  0.085  C4  A1I0Y 1  
A1I0Y C14 C2  C  0 1 Y N N N N N 22.170 -23.616 -2.130 -3.242 0.335  0.569  C14 A1I0Y 2  
A1I0Y C5  C3  C  0 1 Y N N N N N 22.901 -22.581 3.231  4.618  2.836  -1.221 C5  A1I0Y 3  
A1I0Y C6  C4  C  0 1 Y N N N N N 23.840 -21.756 2.622  3.647  1.922  -1.583 C6  A1I0Y 4  
A1I0Y C11 C5  C  0 1 Y N N N N N 24.316 -22.135 -1.064 -0.704 -0.752 0.332  C11 A1I0Y 5  
A1I0Y C7  C6  C  0 1 N N N N N N 25.314 -22.066 2.752  3.561  1.438  -3.008 C7  A1I0Y 6  
A1I0Y C8  C7  C  0 1 Y N N N N N 23.371 -20.673 1.873  2.750  1.450  -0.634 C8  A1I0Y 7  
A1I0Y C9  C8  C  0 1 Y N N N N N 25.311 -20.258 0.432  1.738  -0.735 -0.399 C9  A1I0Y 8  
A1I0Y C10 C9  C  0 1 Y N N N N N 25.385 -21.274 -0.520 0.653  -1.334 0.205  C10 A1I0Y 9  
A1I0Y C12 C10 C  0 1 Y N N N N N 23.048 -21.581 -1.183 -1.827 -1.577 0.261  C12 A1I0Y 10 
A1I0Y C13 C11 C  0 1 Y N N N N N 21.999 -22.307 -1.702 -3.089 -1.033 0.379  C13 A1I0Y 11 
A1I0Y N1  N1  N  0 1 N N N N N N 24.266 -19.815 1.211  1.766  0.525  -0.998 N1  A1I0Y 12 
A1I0Y N2  N2  N  0 1 N N N N N N 20.988 -24.223 -2.632 -4.523 0.884  0.694  N2  A1I0Y 13 
A1I0Y C3  C12 C  0 1 Y N N N N N 21.101 -21.211 2.437  3.814  2.812  1.037  C3  A1I0Y 14 
A1I0Y N3  N3  N  0 1 Y N N N N N 26.672 -21.395 -0.979 1.041  -2.539 0.660  N3  A1I0Y 15 
A1I0Y C1  C13 C  0 1 N N N N N N 20.339 -19.077 0.689  2.144  1.897  2.958  C1  A1I0Y 16 
A1I0Y O1  O1  O  0 1 N N N N N N 21.705 -19.301 1.027  1.958  1.442  1.616  O1  A1I0Y 17 
A1I0Y C2  C14 C  0 1 Y N N N N N 22.016 -20.400 1.776  2.834  1.900  0.682  C2  A1I0Y 18 
A1I0Y C15 C15 C  0 1 N N N N N N 20.722 -25.509 -2.899 -5.553 0.353  0.006  C15 A1I0Y 19 
A1I0Y O2  O2  O  0 1 N N N N N N 21.530 -26.412 -2.831 -5.354 -0.535 -0.796 O2  A1I0Y 20 
A1I0Y C16 C16 C  0 1 N N N N N N 19.300 -25.737 -3.359 -6.953 0.864  0.232  C16 A1I0Y 21 
A1I0Y C17 C17 C  0 1 Y N N N N N 23.449 -24.169 -2.058 -2.125 1.159  0.639  C17 A1I0Y 22 
A1I0Y C18 C18 C  0 1 Y N N N N N 24.505 -23.425 -1.549 -0.861 0.621  0.522  C18 A1I0Y 23 
A1I0Y C19 C19 C  0 1 Y N N N N N 27.396 -20.490 -0.311 2.319  -2.724 0.370  C19 A1I0Y 24 
A1I0Y C20 C20 C  0 1 Y N N N N N 28.771 -20.179 -0.368 3.197  -3.800 0.620  C20 A1I0Y 25 
A1I0Y C21 C21 C  0 1 Y N N N N N 29.261 -19.197 0.431  4.487  -3.720 0.201  C21 A1I0Y 26 
A1I0Y C22 C22 C  0 1 Y N N N N N 28.411 -18.500 1.319  4.932  -2.570 -0.475 C22 A1I0Y 27 
A1I0Y C23 C23 C  0 1 Y N N N N N 27.096 -18.787 1.380  4.086  -1.547 -0.709 C23 A1I0Y 28 
A1I0Y N4  N4  N  0 1 Y N N N N N 26.603 -19.773 0.564  2.783  -1.612 -0.294 N4  A1I0Y 29 
A1I0Y H1  H1  H  0 1 N N N N N N 20.833 -22.986 3.589  5.461  3.997  0.363  H1  A1I0Y 30 
A1I0Y H2  H2  H  0 1 N N N N N N 23.234 -23.440 3.794  5.315  3.202  -1.960 H2  A1I0Y 31 
A1I0Y H3  H3  H  0 1 N N N N N N 25.722 -21.549 3.633  4.182  0.550  -3.128 H3  A1I0Y 32 
A1I0Y H4  H4  H  0 1 N N N N N N 25.452 -23.151 2.867  2.526  1.192  -3.246 H4  A1I0Y 33 
A1I0Y H5  H5  H  0 1 N N N N N N 25.842 -21.723 1.850  3.912  2.221  -3.679 H5  A1I0Y 34 
A1I0Y H6  H6  H  0 1 N N N N N N 22.882 -20.563 -0.863 -1.709 -2.640 0.113  H6  A1I0Y 35 
A1I0Y H7  H7  H  0 1 N N N N N N 21.024 -21.849 -1.777 -3.958 -1.671 0.325  H7  A1I0Y 36 
A1I0Y H8  H8  H  0 1 N N N N N N 24.137 -18.829 1.311  1.104  0.759  -1.666 H8  A1I0Y 37 
A1I0Y H9  H9  H  0 1 N N N N N N 20.235 -23.591 -2.815 -4.670 1.646  1.276  H9  A1I0Y 38 
A1I0Y H10 H10 H  0 1 N N N N N N 20.047 -20.975 2.410  3.881  3.163  2.057  H10 A1I0Y 39 
A1I0Y H11 H11 H  0 1 N N N N N N 20.255 -18.159 0.089  1.409  1.422  3.608  H11 A1I0Y 40 
A1I0Y H12 H12 H  0 1 N N N N N N 19.960 -19.931 0.108  3.148  1.638  3.294  H12 A1I0Y 41 
A1I0Y H13 H13 H  0 1 N N N N N N 19.747 -18.968 1.610  2.017  2.979  2.995  H13 A1I0Y 42 
A1I0Y H14 H14 H  0 1 N N N N N N 18.929 -26.730 -3.064 -7.230 0.715  1.276  H14 A1I0Y 43 
A1I0Y H15 H15 H  0 1 N N N N N N 18.618 -24.963 -2.977 -6.996 1.926  -0.008 H15 A1I0Y 44 
A1I0Y H17 H17 H  0 1 N N N N N N 23.618 -25.180 -2.399 -2.247 2.222  0.787  H17 A1I0Y 45 
A1I0Y H18 H18 H  0 1 N N N N N N 25.495 -23.857 -1.529 0.007  1.261  0.576  H18 A1I0Y 46 
A1I0Y H19 H19 H  0 1 N N N N N N 29.426 -20.716 -1.039 2.846  -4.679 1.140  H19 A1I0Y 47 
A1I0Y H20 H20 H  0 1 N N N N N N 30.311 -18.946 0.388  5.169  -4.537 0.387  H20 A1I0Y 48 
A1I0Y H21 H21 H  0 1 N N N N N N 28.820 -17.729 1.955  5.958  -2.506 -0.808 H21 A1I0Y 49 
A1I0Y H22 H22 H  0 1 N N N N N N 26.445 -18.253 2.056  4.439  -0.668 -1.228 H22 A1I0Y 50 
A1I0Y CL1 CL1 CL 0 0 N Y N N N N 19.569 -25.586 -5.463 -8.100 -0.038 -0.828 CL1 A1I0Y 51 
# 
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 
A1I0Y C16 C15 SING N N 1  
A1I0Y C15 O2  DOUB N N 2  
A1I0Y C15 N2  SING N N 3  
A1I0Y N2  C14 SING N N 4  
A1I0Y C14 C17 DOUB Y N 5  
A1I0Y C14 C13 SING Y N 6  
A1I0Y C17 C18 SING Y N 7  
A1I0Y C13 C12 DOUB Y N 8  
A1I0Y C18 C11 DOUB Y N 9  
A1I0Y C12 C11 SING Y N 10 
A1I0Y C11 C10 SING N N 11 
A1I0Y N3  C10 SING Y N 12 
A1I0Y N3  C19 DOUB Y N 13 
A1I0Y C10 C9  DOUB Y N 14 
A1I0Y C20 C19 SING Y N 15 
A1I0Y C20 C21 DOUB Y N 16 
A1I0Y C19 N4  SING Y N 17 
A1I0Y C21 C22 SING Y N 18 
A1I0Y C9  N4  SING Y N 19 
A1I0Y C9  N1  SING N N 20 
A1I0Y N4  C23 SING Y N 21 
A1I0Y C1  O1  SING N N 22 
A1I0Y O1  C2  SING N N 23 
A1I0Y N1  C8  SING N N 24 
A1I0Y C22 C23 DOUB Y N 25 
A1I0Y C2  C8  DOUB Y N 26 
A1I0Y C2  C3  SING Y N 27 
A1I0Y C8  C6  SING Y N 28 
A1I0Y C3  C4  DOUB Y N 29 
A1I0Y C6  C7  SING N N 30 
A1I0Y C6  C5  DOUB Y N 31 
A1I0Y C4  C5  SING Y N 32 
A1I0Y C4  H1  SING N N 33 
A1I0Y C5  H2  SING N N 34 
A1I0Y C7  H3  SING N N 35 
A1I0Y C7  H4  SING N N 36 
A1I0Y C7  H5  SING N N 37 
A1I0Y C12 H6  SING N N 38 
A1I0Y C13 H7  SING N N 39 
A1I0Y N1  H8  SING N N 40 
A1I0Y N2  H9  SING N N 41 
A1I0Y C3  H10 SING N N 42 
A1I0Y C1  H11 SING N N 43 
A1I0Y C1  H12 SING N N 44 
A1I0Y C1  H13 SING N N 45 
A1I0Y C16 H14 SING N N 46 
A1I0Y C16 H15 SING N N 47 
A1I0Y C17 H17 SING N N 48 
A1I0Y C18 H18 SING N N 49 
A1I0Y C20 H19 SING N N 50 
A1I0Y C21 H20 SING N N 51 
A1I0Y C22 H21 SING N N 52 
A1I0Y C23 H22 SING N N 53 
A1I0Y C16 CL1 SING N N 54 
# 
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 
A1I0Y InChI            InChI                1.06  "InChI=1S/C23H21ClN4O2/c1-15-6-5-7-18(30-2)21(15)27-23-22(26-19-8-3-4-13-28(19)23)16-9-11-17(12-10-16)25-20(29)14-24/h3-13,27H,14H2,1-2H3,(H,25,29)" 
A1I0Y InChIKey         InChI                1.06  FODGKYDTMFKTBR-UHFFFAOYSA-N                                                                                                                          
A1I0Y SMILES_CANONICAL CACTVS               3.385 "COc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                     
A1I0Y SMILES           CACTVS               3.385 "COc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                     
A1I0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)OC"                                                                                                   
A1I0Y SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)OC"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1I0Y 
_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-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]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 
A1I0Y "Create component" 2025-01-31 PDBE 
A1I0Y "Initial release"  2025-07-30 RCSB 
# 
