data_A1I0U
# 
_chem_comp.id                                    A1I0U 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[6-chloranyl-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 H19 Cl2 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                        457.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0U 
_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        9I6X 
_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 
A1I0U C4  C1  C  0 1 Y N N N N N 19.837 21.997 2.973  4.216  3.714  -0.302 C4  A1I0U 1  
A1I0U C14 C2  C  0 1 Y N N N N N 19.540 23.388 -1.939 -3.873 -0.793 -0.640 C14 A1I0U 2  
A1I0U C5  C3  C  0 1 Y N N N N N 18.552 22.495 3.057  3.859  3.140  -1.508 C5  A1I0U 3  
A1I0U C6  C4  C  0 1 Y N N N N N 17.478 21.792 2.519  2.812  2.242  -1.564 C6  A1I0U 4  
A1I0U C11 C5  C  0 1 Y N N N N N 17.210 22.196 -0.990 -1.154 -1.128 -0.215 C11 A1I0U 5  
A1I0U C7  C6  C  0 1 N N N N N N 16.072 22.294 2.658  2.424  1.617  -2.880 C7  A1I0U 6  
A1I0U C8  C7  C  0 1 Y N N N N N 17.750 20.600 1.842  2.116  1.914  -0.407 C8  A1I0U 7  
A1I0U C9  C8  C  0 1 Y N N N N N 15.823 20.491 0.389  1.265  -0.329 -0.108 C9  A1I0U 8  
A1I0U C10 C9  C  0 1 Y N N N N N 15.994 21.512 -0.540 0.299  -1.307 0.012  C10 A1I0U 9  
A1I0U C12 C10 C  0 1 Y N N N N N 17.313 23.578 -1.050 -1.768 0.082  0.109  C12 A1I0U 10 
A1I0U C13 C11 C  0 1 Y N N N N N 18.468 24.166 -1.515 -3.121 0.245  -0.104 C13 A1I0U 11 
A1I0U N1  N1  N  0 1 N N N N N N 16.666 19.879 1.261  1.058  1.006  -0.460 N1  A1I0U 12 
A1I0U N2  N2  N  0 1 N N N N N N 20.763 23.934 -2.433 -5.244 -0.620 -0.860 N2  A1I0U 13 
A1I0U C3  C12 C  0 1 Y N N N N N 20.069 20.821 2.297  3.530  3.386  0.854  C3  A1I0U 14 
A1I0U N3  N3  N  0 1 Y N N N N N 14.792 21.846 -1.114 0.908  -2.451 0.372  N3  A1I0U 15 
A1I0U C1  C13 C  0 1 N N N N N N 19.296 18.769 1.023  1.727  2.141  2.062  C1  A1I0U 16 
A1I0U C2  C14 C  0 1 Y N N N N N 19.034 20.074 1.742  2.478  2.493  0.804  C2  A1I0U 17 
A1I0U C15 C15 C  0 1 N N N N N N 20.993 25.184 -2.899 -5.969 0.148  -0.023 C15 A1I0U 18 
A1I0U O1  O1  O  0 1 N N N N N N 20.200 26.100 -2.788 -5.439 0.666  0.938  O1  A1I0U 19 
A1I0U C16 C16 C  0 1 N N N N N N 22.267 25.460 -3.680 -7.438 0.365  -0.281 C16 A1I0U 20 
A1I0U C17 C17 C  0 1 Y N N N N N 19.431 21.992 -1.893 -3.266 -2.000 -0.964 C17 A1I0U 21 
A1I0U C18 C18 C  0 1 Y N N N N N 18.272 21.426 -1.430 -1.912 -2.170 -0.753 C18 A1I0U 22 
A1I0U F1  F1  F  0 1 N N N N N N 18.173 20.076 -1.409 -1.321 -3.344 -1.068 F1  A1I0U 23 
A1I0U C19 C19 C  0 1 Y N N N N N 13.873 21.085 -0.519 2.210  -2.237 0.483  C19 A1I0U 24 
A1I0U C20 C20 C  0 1 Y N N N N N 12.476 21.034 -0.690 3.279  -3.090 0.830  C20 A1I0U 25 
A1I0U C21 C21 C  0 1 Y N N N N N 11.756 20.148 0.063  4.544  -2.593 0.866  C21 A1I0U 26 
A1I0U C22 C22 C  0 1 Y N N N N N 12.377 19.317 0.980  4.773  -1.240 0.560  C22 A1I0U 27 
A1I0U CL2 CL1 CL 0 0 N N N N N N 11.432 18.244 1.962  6.388  -0.605 0.606  CL2 A1I0U 28 
A1I0U C23 C23 C  0 1 Y N N N N N 13.740 19.368 1.171  3.743  -0.432 0.230  C23 A1I0U 29 
A1I0U N4  N4  N  0 1 Y N N N N N 14.467 20.244 0.408  2.463  -0.917 0.189  N4  A1I0U 30 
A1I0U H1  H1  H  0 1 N N N N N N 20.656 22.528 3.436  5.035  4.417  -0.261 H1  A1I0U 31 
A1I0U H2  H2  H  0 1 N N N N N N 18.378 23.442 3.546  4.400  3.395  -2.408 H2  A1I0U 32 
A1I0U H3  H3  H  0 1 N N N N N N 15.627 21.890 3.580  2.984  0.693  -3.022 H3  A1I0U 33 
A1I0U H4  H4  H  0 1 N N N N N N 16.078 23.393 2.705  1.356  1.397  -2.877 H4  A1I0U 34 
A1I0U H5  H5  H  0 1 N N N N N N 15.479 21.967 1.791  2.651  2.308  -3.691 H5  A1I0U 35 
A1I0U H6  H6  H  0 1 N N N N N N 16.485 24.194 -0.731 -1.185 0.889  0.526  H6  A1I0U 36 
A1I0U H7  H7  H  0 1 N N N N N N 18.542 25.243 -1.551 -3.596 1.182  0.147  H7  A1I0U 37 
A1I0U H8  H8  H  0 1 N N N N N N 16.525 18.917 1.497  0.178  1.303  -0.741 H8  A1I0U 38 
A1I0U H9  H9  H  0 1 N N N N N N 21.549 23.315 -2.435 -5.673 -1.054 -1.614 H9  A1I0U 39 
A1I0U H10 H10 H  0 1 N N N N N N 21.084 20.467 2.194  3.811  3.837  1.794  H10 A1I0U 40 
A1I0U H11 H11 H  0 1 N N N N N N 19.485 18.968 -0.042 2.329  1.465  2.668  H11 A1I0U 41 
A1I0U H12 H12 H  0 1 N N N N N N 20.174 18.277 1.466  1.520  3.050  2.628  H12 A1I0U 42 
A1I0U H13 H13 H  0 1 N N N N N N 18.419 18.113 1.123  0.787  1.655  1.800  H13 A1I0U 43 
A1I0U H14 H14 H  0 1 N N N N N N 22.721 26.384 -3.292 -7.570 0.838  -1.254 H14 A1I0U 44 
A1I0U H15 H15 H  0 1 N N N N N N 22.959 24.619 -3.526 -7.954 -0.595 -0.271 H15 A1I0U 45 
A1I0U H17 H17 H  0 1 N N N N N N 20.251 21.369 -2.219 -3.853 -2.805 -1.380 H17 A1I0U 46 
A1I0U H18 H18 H  0 1 N N N N N N 11.984 21.681 -1.401 3.093  -4.128 1.064  H18 A1I0U 47 
A1I0U H19 H19 H  0 1 N N N N N N 10.684 20.096 -0.060 5.370  -3.237 1.130  H19 A1I0U 48 
A1I0U H20 H20 H  0 1 N N N N N N 14.222 18.735 1.902  3.930  0.605  -0.003 H20 A1I0U 49 
A1I0U CL1 CL2 CL 0 0 N N N N N N 21.981 25.665 -5.517 -8.123 1.430  1.003  CL1 A1I0U 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 
A1I0U C16 C15 SING N N 1  
A1I0U C15 O1  DOUB N N 2  
A1I0U C15 N2  SING N N 3  
A1I0U N2  C14 SING N N 4  
A1I0U C14 C17 DOUB Y N 5  
A1I0U C14 C13 SING Y N 6  
A1I0U C17 C18 SING Y N 7  
A1I0U C13 C12 DOUB Y N 8  
A1I0U C18 F1  SING N N 9  
A1I0U C18 C11 DOUB Y N 10 
A1I0U N3  C10 SING Y N 11 
A1I0U N3  C19 DOUB Y N 12 
A1I0U C12 C11 SING Y N 13 
A1I0U C11 C10 SING N N 14 
A1I0U C20 C19 SING Y N 15 
A1I0U C20 C21 DOUB Y N 16 
A1I0U C10 C9  DOUB Y N 17 
A1I0U C19 N4  SING Y N 18 
A1I0U C21 C22 SING Y N 19 
A1I0U C9  N4  SING Y N 20 
A1I0U C9  N1  SING N N 21 
A1I0U N4  C23 SING Y N 22 
A1I0U C22 C23 DOUB Y N 23 
A1I0U C22 CL2 SING N N 24 
A1I0U C1  C2  SING N N 25 
A1I0U N1  C8  SING N N 26 
A1I0U C2  C8  DOUB Y N 27 
A1I0U C2  C3  SING Y N 28 
A1I0U C8  C6  SING Y N 29 
A1I0U C3  C4  DOUB Y N 30 
A1I0U C6  C7  SING N N 31 
A1I0U C6  C5  DOUB Y N 32 
A1I0U C4  C5  SING Y N 33 
A1I0U C4  H1  SING N N 34 
A1I0U C5  H2  SING N N 35 
A1I0U C7  H3  SING N N 36 
A1I0U C7  H4  SING N N 37 
A1I0U C7  H5  SING N N 38 
A1I0U C12 H6  SING N N 39 
A1I0U C13 H7  SING N N 40 
A1I0U N1  H8  SING N N 41 
A1I0U N2  H9  SING N N 42 
A1I0U C3  H10 SING N N 43 
A1I0U C1  H11 SING N N 44 
A1I0U C1  H12 SING N N 45 
A1I0U C1  H13 SING N N 46 
A1I0U C16 H14 SING N N 47 
A1I0U C16 H15 SING N N 48 
A1I0U C17 H17 SING N N 49 
A1I0U C20 H18 SING N N 50 
A1I0U C21 H19 SING N N 51 
A1I0U C23 H20 SING N N 52 
A1I0U 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 
A1I0U InChI            InChI                1.06  "InChI=1S/C23H19Cl2FN4O/c1-13-4-3-5-14(2)21(13)29-23-22(28-19-9-6-15(25)12-30(19)23)17-8-7-16(10-18(17)26)27-20(31)11-24/h3-10,12,29H,11H2,1-2H3,(H,27,31)" 
A1I0U InChIKey         InChI                1.06  MAGAZRXIBIDHLQ-UHFFFAOYSA-N                                                                                                                                 
A1I0U SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(=O)CCl)cc4F"                                                                                                        
A1I0U SMILES           CACTVS               3.385 "Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(=O)CCl)cc4F"                                                                                                        
A1I0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cc(cc3)Cl)c4ccc(cc4F)NC(=O)CCl)C"                                                                                                      
A1I0U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cc(cc3)Cl)c4ccc(cc4F)NC(=O)CCl)C"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I0U 
_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-[6-chloranyl-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 
A1I0U "Create component" 2025-01-31 PDBE 
A1I0U "Modify PCM"       2025-02-01 PDBE 
A1I0U "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I0U 
_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      ? 
# 
