data_A1I0S
# 
_chem_comp.id                                    A1I0S 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 Cl F 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                        422.883 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0S 
_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        9I6V 
_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 
A1I0S C4  C1  C  0 1 Y N N N N N 21.762 -22.488 3.332  -4.838 -3.535 -0.197 C4  A1I0S 1  
A1I0S C14 C2  C  0 1 Y N N N N N 22.200 -23.392 -2.066 3.359  0.761  -0.654 C14 A1I0S 2  
A1I0S C5  C3  C  0 1 Y N N N N N 21.172 -21.432 2.684  -4.493 -2.954 -1.403 C5  A1I0S 3  
A1I0S C6  C4  C  0 1 Y N N N N N 21.928 -20.485 1.988  -3.423 -2.082 -1.470 C6  A1I0S 4  
A1I0S C11 C5  C  0 1 Y N N N N N 24.270 -21.782 -1.055 0.660  1.162  -0.163 C11 A1I0S 5  
A1I0S C7  C6  C  0 1 N N N N N N 21.254 -19.330 1.286  -3.048 -1.449 -2.785 C7  A1I0S 6  
A1I0S C8  C7  C  0 1 Y N N N N N 23.322 -20.650 1.981  -2.694 -1.790 -0.324 C8  A1I0S 7  
A1I0S C9  C8  C  0 1 Y N N N N N 25.243 -19.973 0.515  -1.776 0.425  -0.014 C9  A1I0S 8  
A1I0S C10 C9  C  0 1 Y N N N N N 25.326 -20.897 -0.519 -0.783 1.376  0.099  C10 A1I0S 9  
A1I0S C12 C10 C  0 1 Y N N N N N 22.981 -21.287 -1.202 1.248  -0.068 0.129  C12 A1I0S 10 
A1I0S C13 C11 C  0 1 Y N N N N N 21.965 -22.071 -1.706 2.591  -0.264 -0.116 C13 A1I0S 11 
A1I0S N1  N1  N  0 1 N N N N N N 24.154 -19.722 1.285  -1.613 -0.910 -0.388 N1  A1I0S 12 
A1I0S N2  N2  N  0 1 N N N N N N 21.079 -24.096 -2.575 4.720  0.556  -0.906 N2  A1I0S 13 
A1I0S C3  C12 C  0 1 Y N N N N N 23.129 -22.635 3.304  -4.118 -3.243 0.947  C3  A1I0S 14 
A1I0S N3  N3  N  0 1 Y N N N N N 26.589 -20.891 -1.051 -1.353 2.530  0.488  N3  A1I0S 15 
A1I0S C1  C13 C  0 1 N N N N N N 25.429 -21.898 2.651  -2.256 -2.063 2.132  C1  A1I0S 16 
A1I0S C2  C14 C  0 1 Y N N N N N 23.937 -21.726 2.637  -3.044 -2.376 0.886  C2  A1I0S 17 
A1I0S C15 C15 C  0 1 N N N N N N 20.949 -25.387 -2.945 5.442  -0.243 -0.097 C15 A1I0S 18 
A1I0S O1  O1  O  0 1 N N N N N N 21.785 -26.262 -2.766 4.920  -0.761 0.868  O1  A1I0S 19 
A1I0S C16 C16 C  0 1 N N N N N N 19.646 -25.685 -3.660 6.899  -0.495 -0.390 C16 A1I0S 20 
A1I0S C17 C17 C  0 1 Y N N N N N 23.497 -23.901 -1.963 2.777  1.988  -0.947 C17 A1I0S 21 
A1I0S C18 C18 C  0 1 Y N N N N N 24.488 -23.093 -1.451 1.433  2.192  -0.704 C18 A1I0S 22 
A1I0S F1  F1  F  0 1 N N N N N N 25.744 -23.572 -1.388 0.867  3.385  -0.989 F1  A1I0S 23 
A1I0S C19 C19 C  0 1 Y N N N N N 27.289 -19.992 -0.353 -2.657 2.349  0.625  C19 A1I0S 24 
A1I0S C20 C20 C  0 1 Y N N N N N 28.634 -19.585 -0.469 -3.695 3.224  1.007  C20 A1I0S 25 
A1I0S C21 C21 C  0 1 Y N N N N N 29.114 -18.638 0.376  -4.972 2.760  1.065  C21 A1I0S 26 
A1I0S C22 C22 C  0 1 Y N N N N N 28.278 -18.059 1.359  -5.242 1.418  0.746  C22 A1I0S 27 
A1I0S C23 C23 C  0 1 Y N N N N N 26.988 -18.438 1.477  -4.243 0.590  0.382  C23 A1I0S 28 
A1I0S N4  N4  N  0 1 Y N N N N N 26.508 -19.399 0.620  -2.952 1.041  0.318  N4  A1I0S 29 
A1I0S H1  H1  H  0 1 N N N N N N 21.153 -23.204 3.864  -5.675 -4.216 -0.147 H1  A1I0S 30 
A1I0S H2  H2  H  0 1 N N N N N N 20.097 -21.330 2.713  -5.060 -3.181 -2.294 H2  A1I0S 31 
A1I0S H3  H3  H  0 1 N N N N N N 21.015 -19.618 0.252  -3.586 -0.508 -2.902 H3  A1I0S 32 
A1I0S H4  H4  H  0 1 N N N N N N 20.327 -19.069 1.818  -1.975 -1.258 -2.803 H4  A1I0S 33 
A1I0S H5  H5  H  0 1 N N N N N N 21.929 -18.462 1.278  -3.311 -2.122 -3.601 H5  A1I0S 34 
A1I0S H6  H6  H  0 1 N N N N N N 22.770 -20.267 -0.916 0.653  -0.866 0.548  H6  A1I0S 35 
A1I0S H7  H7  H  0 1 N N N N N N 20.976 -21.654 -1.822 3.047  -1.217 0.111  H7  A1I0S 36 
A1I0S H8  H8  H  0 1 N N N N N N 23.901 -18.759 1.377  -0.748 -1.225 -0.693 H8  A1I0S 37 
A1I0S H9  H9  H  0 1 N N N N N N 20.250 -23.546 -2.676 5.144  0.990  -1.664 H9  A1I0S 38 
A1I0S H10 H10 H  0 1 N N N N N N 23.582 -23.474 3.811  -4.393 -3.696 1.888  H10 A1I0S 39 
A1I0S H11 H11 H  0 1 N N N N N N 25.851 -21.369 3.518  -2.827 -1.380 2.761  H11 A1I0S 40 
A1I0S H12 H12 H  0 1 N N N N N N 25.674 -22.968 2.719  -2.062 -2.985 2.680  H12 A1I0S 41 
A1I0S H13 H13 H  0 1 N N N N N N 25.855 -21.482 1.726  -1.310 -1.598 1.856  H13 A1I0S 42 
A1I0S H14 H14 H  0 1 N N N N N N 19.330 -26.687 -3.336 6.997  -0.957 -1.373 H14 A1I0S 43 
A1I0S H15 H15 H  0 1 N N N N N N 18.916 -24.940 -3.311 7.440  0.451  -0.377 H15 A1I0S 44 
A1I0S H17 H17 H  0 1 N N N N N N 23.719 -24.910 -2.279 3.376  2.784  -1.365 H17 A1I0S 45 
A1I0S H18 H18 H  0 1 N N N N N N 29.274 -20.022 -1.221 -3.478 4.254  1.251  H18 A1I0S 46 
A1I0S H19 H19 H  0 1 N N N N N N 30.144 -18.323 0.297  -5.775 3.421  1.357  H19 A1I0S 47 
A1I0S H20 H20 H  0 1 N N N N N N 28.676 -17.305 2.022  -6.256 1.049  0.792  H20 A1I0S 48 
A1I0S H21 H21 H  0 1 N N N N N N 26.348 -17.997 2.227  -4.463 -0.439 0.138  H21 A1I0S 49 
A1I0S CL1 CL1 CL 0 0 N Y N N N N 19.574 -25.676 -5.483 7.583  -1.596 0.863  CL1 A1I0S 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 
A1I0S C16 C15 SING N N 1  
A1I0S C15 O1  DOUB N N 2  
A1I0S C15 N2  SING N N 3  
A1I0S N2  C14 SING N N 4  
A1I0S C14 C17 DOUB Y N 5  
A1I0S C14 C13 SING Y N 6  
A1I0S C17 C18 SING Y N 7  
A1I0S C13 C12 DOUB Y N 8  
A1I0S C18 F1  SING N N 9  
A1I0S C18 C11 DOUB Y N 10 
A1I0S C12 C11 SING Y N 11 
A1I0S C11 C10 SING N N 12 
A1I0S N3  C10 SING Y N 13 
A1I0S N3  C19 DOUB Y N 14 
A1I0S C10 C9  DOUB Y N 15 
A1I0S C20 C19 SING Y N 16 
A1I0S C20 C21 DOUB Y N 17 
A1I0S C19 N4  SING Y N 18 
A1I0S C21 C22 SING Y N 19 
A1I0S C9  N4  SING Y N 20 
A1I0S C9  N1  SING N N 21 
A1I0S N4  C23 SING Y N 22 
A1I0S N1  C8  SING N N 23 
A1I0S C7  C6  SING N N 24 
A1I0S C22 C23 DOUB Y N 25 
A1I0S C8  C6  DOUB Y N 26 
A1I0S C8  C2  SING Y N 27 
A1I0S C6  C5  SING Y N 28 
A1I0S C2  C1  SING N N 29 
A1I0S C2  C3  DOUB Y N 30 
A1I0S C5  C4  DOUB Y N 31 
A1I0S C3  C4  SING Y N 32 
A1I0S C4  H1  SING N N 33 
A1I0S C5  H2  SING N N 34 
A1I0S C7  H3  SING N N 35 
A1I0S C7  H4  SING N N 36 
A1I0S C7  H5  SING N N 37 
A1I0S C12 H6  SING N N 38 
A1I0S C13 H7  SING N N 39 
A1I0S N1  H8  SING N N 40 
A1I0S N2  H9  SING N N 41 
A1I0S C3  H10 SING N N 42 
A1I0S C1  H11 SING N N 43 
A1I0S C1  H12 SING N N 44 
A1I0S C1  H13 SING N N 45 
A1I0S C16 H14 SING N N 46 
A1I0S C16 H15 SING N N 47 
A1I0S C17 H17 SING N N 48 
A1I0S C20 H18 SING N N 49 
A1I0S C21 H19 SING N N 50 
A1I0S C22 H20 SING N N 51 
A1I0S C23 H21 SING N N 52 
A1I0S 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 
A1I0S InChI            InChI                1.06  "InChI=1S/C23H20ClFN4O/c1-14-6-5-7-15(2)21(14)28-23-22(27-19-8-3-4-11-29(19)23)17-10-9-16(12-18(17)25)26-20(30)13-24/h3-12,28H,13H2,1-2H3,(H,26,30)" 
A1I0S InChIKey         InChI                1.06  KWDFAUCEJURBAP-UHFFFAOYSA-N                                                                                                                          
A1I0S SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4F"                                                                                                     
A1I0S SMILES           CACTVS               3.385 "Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4F"                                                                                                     
A1I0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4F)NC(=O)CCl)C"                                                                                                   
A1I0S SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4F)NC(=O)CCl)C"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1I0S 
_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]-3-fluoranyl-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 
A1I0S "Create component" 2025-01-31 PDBE 
A1I0S "Modify PCM"       2025-02-01 PDBE 
A1I0S "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I0S 
_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      ? 
# 
