data_A1I0X
# 
_chem_comp.id                                    A1I0X 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)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 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                        404.892 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0X 
_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        9I70 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1I0X N1  N1  N  0 1 N N N N N N -17.482 -19.796 1.273  -2.124 -0.699 0.917  N1  A1I0X 1  
A1I0X C2  C1  C  0 1 Y N N N N N -17.303 -21.649 2.851  -4.139 -2.012 0.713  C2  A1I0X 2  
A1I0X C3  C2  C  0 1 Y N N N N N -17.919 -22.631 3.616  -4.911 -2.914 0.009  C3  A1I0X 3  
A1I0X C4  C3  C  0 1 Y N N N N N -19.291 -22.757 3.638  -4.461 -3.420 -1.197 C4  A1I0X 4  
A1I0X C5  C4  C  0 1 Y N N N N N -20.071 -21.918 2.876  -3.237 -3.023 -1.703 C5  A1I0X 5  
A1I0X C7  C5  C  0 1 N N N N N N -20.371 -20.006 1.250  -1.125 -1.689 -1.557 C7  A1I0X 6  
A1I0X C8  C6  C  0 1 Y N N N N N -18.109 -20.803 2.078  -2.908 -1.611 0.208  C8  A1I0X 7  
A1I0X C9  C7  C  0 1 Y N N N N N -16.382 -19.960 0.467  -1.966 0.603  0.441  C9  A1I0X 8  
A1I0X C12 C8  C  0 1 Y N N N N N -18.210 -21.800 -1.459 1.561  0.950  -0.698 C12 A1I0X 9  
A1I0X C13 C9  C  0 1 Y N N N N N -18.950 -22.829 -2.010 2.819  0.395  -0.591 C13 A1I0X 10 
A1I0X C14 C10 C  0 1 Y N N N N N -18.382 -24.081 -2.227 3.105  -0.487 0.444  C14 A1I0X 11 
A1I0X C15 C11 C  0 1 N N N N N N -20.498 -25.393 -2.579 5.465  -0.332 0.190  C15 A1I0X 12 
A1I0X C16 C12 C  0 1 N N N N N N -21.103 -26.369 -3.570 6.826  -0.979 0.178  C16 A1I0X 13 
A1I0X C17 C13 C  0 1 Y N N N N N -17.034 -24.255 -1.911 2.124  -0.812 1.374  C17 A1I0X 14 
A1I0X C18 C14 C  0 1 Y N N N N N -16.298 -23.217 -1.371 0.865  -0.260 1.272  C18 A1I0X 15 
A1I0X C21 C15 C  0 1 Y N N N N N -12.869 -17.846 0.325  -4.517 3.684  -0.469 C21 A1I0X 16 
A1I0X C23 C16 C  0 1 Y N N N N N -15.007 -18.079 1.398  -4.323 1.437  0.321  C23 A1I0X 17 
A1I0X C1  C17 C  0 1 N N N N N N -15.812 -21.519 2.851  -4.633 -1.458 2.025  C1  A1I0X 18 
A1I0X C6  C18 C  0 1 Y N N N N N -19.505 -20.913 2.086  -2.459 -2.121 -1.005 C6  A1I0X 19 
A1I0X C10 C19 C  0 1 Y N N N N N -16.082 -20.873 -0.545 -0.776 1.224  0.125  C10 A1I0X 20 
A1I0X C11 C20 C  0 1 Y N N N N N -16.876 -21.979 -1.114 0.575  0.625  0.234  C11 A1I0X 21 
A1I0X N2  N2  N  0 1 N N N N N N -19.195 -25.091 -2.806 4.382  -1.048 0.551  N2  A1I0X 22 
A1I0X O1  O1  O  0 1 N N N N N N -21.194 -24.932 -1.673 5.345  0.833  -0.124 O1  A1I0X 23 
A1I0X N3  N3  N  0 1 Y N N N N N -14.835 -20.622 -1.059 -1.056 2.469  -0.302 N3  A1I0X 24 
A1I0X C19 C21 C  0 1 Y N N N N N -14.354 -19.577 -0.381 -2.365 2.658  -0.267 C19 A1I0X 25 
A1I0X C20 C22 C  0 1 Y N N N N N -13.122 -18.899 -0.491 -3.167 3.769  -0.605 C20 A1I0X 26 
A1I0X C22 C23 C  0 1 Y N N N N N -13.826 -17.432 1.279  -5.098 2.494  0.005  C22 A1I0X 27 
A1I0X N4  N4  N  0 1 Y N N N N N -15.263 -19.140 0.564  -2.962 1.507  0.194  N4  A1I0X 28 
A1I0X H1  H1  H  0 1 N N N N N N -17.886 -18.882 1.301  -1.692 -0.970 1.742  H1  A1I0X 29 
A1I0X H2  H2  H  0 1 N N N N N N -17.313 -23.306 4.203  -5.868 -3.227 0.402  H2  A1I0X 30 
A1I0X H3  H3  H  0 1 N N N N N N -19.754 -23.514 4.253  -5.068 -4.125 -1.745 H3  A1I0X 31 
A1I0X H4  H4  H  0 1 N N N N N N -21.144 -22.038 2.888  -2.888 -3.420 -2.645 H4  A1I0X 32 
A1I0X H5  H5  H  0 1 N N N N N N -20.522 -20.455 0.257  -0.353 -2.384 -1.227 H5  A1I0X 33 
A1I0X H6  H6  H  0 1 N N N N N N -21.345 -19.872 1.744  -1.167 -1.684 -2.646 H6  A1I0X 34 
A1I0X H7  H7  H  0 1 N N N N N N -19.878 -19.029 1.139  -0.890 -0.687 -1.197 H7  A1I0X 35 
A1I0X H8  H8  H  0 1 N N N N N N -18.677 -20.840 -1.294 1.341  1.638  -1.500 H8  A1I0X 36 
A1I0X H9  H9  H  0 1 N N N N N N -19.983 -22.659 -2.276 3.582  0.646  -1.312 H9  A1I0X 37 
A1I0X H10 H10 H  0 1 N N N N N N -20.304 -27.082 -3.821 7.068  -1.336 1.179  H10 A1I0X 38 
A1I0X H11 H11 H  0 1 N N N N N N -21.906 -26.893 -3.030 6.823  -1.819 -0.517 H11 A1I0X 39 
A1I0X H13 H13 H  0 1 N N N N N N -16.561 -25.209 -2.090 2.349  -1.498 2.177  H13 A1I0X 40 
A1I0X H14 H14 H  0 1 N N N N N N -15.253 -23.371 -1.144 0.103  -0.514 1.994  H14 A1I0X 41 
A1I0X H15 H15 H  0 1 N N N N N N -11.929 -17.320 0.245  -5.141 4.528  -0.721 H15 A1I0X 42 
A1I0X H16 H16 H  0 1 N N N N N N -15.734 -17.768 2.134  -4.780 0.528  0.684  H16 A1I0X 43 
A1I0X H17 H17 H  0 1 N N N N N N -15.504 -20.824 3.646  -4.281 -2.088 2.841  H17 A1I0X 44 
A1I0X H18 H18 H  0 1 N N N N N N -15.358 -22.505 3.030  -4.252 -0.445 2.157  H18 A1I0X 45 
A1I0X H19 H19 H  0 1 N N N N N N -15.478 -21.133 1.877  -5.722 -1.439 2.024  H19 A1I0X 46 
A1I0X H20 H20 H  0 1 N N N N N N -18.738 -25.667 -3.484 4.488  -1.953 0.884  H20 A1I0X 47 
A1I0X H21 H21 H  0 1 N N N N N N -12.388 -19.215 -1.217 -2.712 4.679  -0.968 H21 A1I0X 48 
A1I0X H22 H22 H  0 1 N N N N N N -13.611 -16.590 1.920  -6.170 2.427  0.116  H22 A1I0X 49 
A1I0X CL1 CL1 CL 0 0 N Y N N N N -21.824 -25.843 -5.156 8.060  0.228  -0.343 CL1 A1I0X 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 
A1I0X C16 C15 SING N N 1  
A1I0X N2  C15 SING N N 2  
A1I0X N2  C14 SING N N 3  
A1I0X C15 O1  DOUB N N 4  
A1I0X C14 C13 DOUB Y N 5  
A1I0X C14 C17 SING Y N 6  
A1I0X C13 C12 SING Y N 7  
A1I0X C17 C18 DOUB Y N 8  
A1I0X C12 C11 DOUB Y N 9  
A1I0X C18 C11 SING Y N 10 
A1I0X C11 C10 SING N N 11 
A1I0X N3  C10 SING Y N 12 
A1I0X N3  C19 DOUB Y N 13 
A1I0X C10 C9  DOUB Y N 14 
A1I0X C20 C19 SING Y N 15 
A1I0X C20 C21 DOUB Y N 16 
A1I0X C19 N4  SING Y N 17 
A1I0X C21 C22 SING Y N 18 
A1I0X C9  N4  SING Y N 19 
A1I0X C9  N1  SING N N 20 
A1I0X N4  C23 SING Y N 21 
A1I0X C7  C6  SING N N 22 
A1I0X N1  C8  SING N N 23 
A1I0X C22 C23 DOUB Y N 24 
A1I0X C8  C6  DOUB Y N 25 
A1I0X C8  C2  SING Y N 26 
A1I0X C6  C5  SING Y N 27 
A1I0X C1  C2  SING N N 28 
A1I0X C2  C3  DOUB Y N 29 
A1I0X C5  C4  DOUB Y N 30 
A1I0X C3  C4  SING Y N 31 
A1I0X N1  H1  SING N N 32 
A1I0X C3  H2  SING N N 33 
A1I0X C4  H3  SING N N 34 
A1I0X C5  H4  SING N N 35 
A1I0X C7  H5  SING N N 36 
A1I0X C7  H6  SING N N 37 
A1I0X C7  H7  SING N N 38 
A1I0X C12 H8  SING N N 39 
A1I0X C13 H9  SING N N 40 
A1I0X C16 H10 SING N N 41 
A1I0X C16 H11 SING N N 42 
A1I0X C17 H13 SING N N 43 
A1I0X C18 H14 SING N N 44 
A1I0X C21 H15 SING N N 45 
A1I0X C23 H16 SING N N 46 
A1I0X C1  H17 SING N N 47 
A1I0X C1  H18 SING N N 48 
A1I0X C1  H19 SING N N 49 
A1I0X N2  H20 SING N N 50 
A1I0X C20 H21 SING N N 51 
A1I0X C22 H22 SING N N 52 
A1I0X C16 CL1 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 
A1I0X InChI            InChI                1.06  "InChI=1S/C23H21ClN4O/c1-15-6-5-7-16(2)21(15)27-23-22(26-19-8-3-4-13-28(19)23)17-9-11-18(12-10-17)25-20(29)14-24/h3-13,27H,14H2,1-2H3,(H,25,29)" 
A1I0X InChIKey         InChI                1.06  FYRGYUTXZAJRES-UHFFFAOYSA-N                                                                                                                      
A1I0X SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                  
A1I0X SMILES           CACTVS               3.385 "Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                  
A1I0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)C"                                                                                                
A1I0X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)C"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1I0X 
_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-[(2,6-dimethylphenyl)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 
A1I0X "Create component"         2025-01-31 PDBE 
A1I0X "Modify leaving atom flag" 2025-01-31 PDBE 
A1I0X "Initial release"          2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I0X 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C16 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
