data_A1I00
# 
_chem_comp.id                                    A1I00 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2-fluoranyl-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                               "C22 H18 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                        408.856 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I00 
_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        9I73 
_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 
A1I00 C4  C1  C  0 1 Y N N N N N -19.490 -22.583 3.570  -4.697 -3.271 0.992  C4  A1I00 1  
A1I00 C14 C2  C  0 1 N N N N N N -20.673 -25.479 -2.712 5.521  -0.392 -0.160 C14 A1I00 2  
A1I00 C5  C3  C  0 1 Y N N N N N -18.134 -22.686 3.499  -3.603 -2.774 1.678  C5  A1I00 3  
A1I00 C6  C4  C  0 1 Y N N N N N -17.443 -21.783 2.736  -2.726 -1.910 1.049  C6  A1I00 4  
A1I00 C11 C5  C  0 1 Y N N N N N -16.411 -23.421 -1.563 1.740  1.419  -0.574 C11 A1I00 5  
A1I00 C7  C6  C  0 1 Y N N N N N -18.075 -20.765 2.020  -2.944 -1.542 -0.275 C7  A1I00 6  
A1I00 C8  C7  C  0 1 Y N N N N N -16.170 -20.296 0.522  -1.896 0.632  -0.427 C8  A1I00 7  
A1I00 C9  C8  C  0 1 Y N N N N N -15.968 -21.308 -0.410 -0.701 1.241  -0.103 C9  A1I00 8  
A1I00 C10 C9  C  0 1 Y N N N N N -16.935 -22.261 -1.006 0.645  0.632  -0.215 C10 A1I00 9  
A1I00 C12 C10 C  0 1 Y N N N N N -17.219 -24.388 -2.127 2.990  0.848  -0.682 C12 A1I00 10 
A1I00 C13 C11 C  0 1 Y N N N N N -18.597 -24.218 -2.172 3.161  -0.508 -0.435 C13 A1I00 11 
A1I00 N1  N1  N  0 1 N N N N N N -17.304 -19.900 1.218  -2.063 -0.665 -0.913 N1  A1I00 12 
A1I00 N2  N2  N  0 1 N N N N N N -19.358 -25.241 -2.804 4.431  -1.085 -0.546 N2  A1I00 13 
A1I00 C3  C12 C  0 1 Y N N N N N -20.152 -21.590 2.885  -4.913 -2.912 -0.325 C3  A1I00 14 
A1I00 N3  N3  N  0 1 Y N N N N N -14.636 -21.355 -0.777 -0.973 2.485  0.332  N3  A1I00 15 
A1I00 C1  C13 C  0 1 N N N N N N -20.236 -19.625 1.348  -4.284 -1.649 -2.393 C1  A1I00 16 
A1I00 C2  C14 C  0 1 Y N N N N N -19.471 -20.674 2.086  -4.043 -2.045 -0.959 C2  A1I00 17 
A1I00 F1  F1  F  0 1 N N N N N N -16.086 -21.903 2.709  -1.658 -1.424 1.720  F1  A1I00 18 
A1I00 O1  O1  O  0 1 N N N N N N -21.385 -24.970 -1.861 5.411  0.759  0.204  O1  A1I00 19 
A1I00 C15 C15 C  0 1 N N N N N N -21.284 -26.337 -3.808 6.877  -1.049 -0.181 C15 A1I00 20 
A1I00 C16 C16 C  0 1 Y N N N N N -19.138 -23.037 -1.653 2.072  -1.294 -0.077 C16 A1I00 21 
A1I00 C17 C17 C  0 1 Y N N N N N -18.315 -22.073 -1.087 0.820  -0.728 0.039  C17 A1I00 22 
A1I00 C18 C18 C  0 1 Y N N N N N -14.017 -20.392 -0.081 -2.280 2.685  0.296  C18 A1I00 23 
A1I00 C19 C19 C  0 1 Y N N N N N -12.663 -19.984 -0.052 -3.073 3.800  0.640  C19 A1I00 24 
A1I00 C20 C20 C  0 1 Y N N N N N -12.294 -18.963 0.762  -4.424 3.726  0.501  C20 A1I00 25 
A1I00 C21 C21 C  0 1 Y N N N N N -13.255 -18.318 1.572  -5.013 2.545  0.016  C21 A1I00 26 
A1I00 C22 C22 C  0 1 Y N N N N N -14.550 -18.692 1.544  -4.246 1.485  -0.309 C22 A1I00 27 
A1I00 N4  N4  N  0 1 Y N N N N N -14.920 -19.718 0.716  -2.885 1.542  -0.175 N4  A1I00 28 
A1I00 H1  H1  H  0 1 N N N N N N -20.050 -23.286 4.169  -5.380 -3.946 1.485  H1  A1I00 29 
A1I00 H2  H2  H  0 1 N N N N N N -17.613 -23.466 4.035  -3.435 -3.060 2.706  H2  A1I00 30 
A1I00 H3  H3  H  0 1 N N N N N N -15.341 -23.570 -1.555 1.607  2.472  -0.771 H3  A1I00 31 
A1I00 H4  H4  H  0 1 N N N N N N -16.776 -25.284 -2.537 3.838  1.456  -0.961 H4  A1I00 32 
A1I00 H5  H5  H  0 1 N N N N N N -17.591 -18.945 1.146  -1.567 -0.958 -1.694 H5  A1I00 33 
A1I00 H6  H6  H  0 1 N N N N N N -18.844 -25.864 -3.394 4.527  -1.982 -0.900 H6  A1I00 34 
A1I00 H7  H7  H  0 1 N N N N N N -21.226 -21.519 2.969  -5.765 -3.306 -0.859 H7  A1I00 35 
A1I00 H8  H8  H  0 1 N N N N N N -20.511 -20.003 0.352  -3.780 -2.354 -3.054 H8  A1I00 36 
A1I00 H9  H9  H  0 1 N N N N N N -21.148 -19.373 1.909  -5.355 -1.661 -2.598 H9  A1I00 37 
A1I00 H10 H10 H  0 1 N N N N N N -19.613 -18.725 1.239  -3.892 -0.646 -2.564 H10 A1I00 38 
A1I00 H11 H11 H  0 1 N N N N N N -20.590 -27.170 -3.992 6.871  -1.918 0.478  H11 A1I00 39 
A1I00 H12 H12 H  0 1 N N N N N N -22.234 -26.731 -3.419 7.112  -1.365 -1.197 H12 A1I00 40 
A1I00 H14 H14 H  0 1 N N N N N N -20.205 -22.874 -1.693 2.207  -2.348 0.115  H14 A1I00 41 
A1I00 H15 H15 H  0 1 N N N N N N -18.750 -21.162 -0.703 -0.026 -1.339 0.317  H15 A1I00 42 
A1I00 H16 H16 H  0 1 N N N N N N -11.930 -20.480 -0.671 -2.612 4.703  1.012  H16 A1I00 43 
A1I00 H17 H17 H  0 1 N N N N N N -11.263 -18.643 0.791  -5.042 4.573  0.761  H17 A1I00 44 
A1I00 H18 H18 H  0 1 N N N N N N -12.948 -17.513 2.223  -6.086 2.486  -0.095 H18 A1I00 45 
A1I00 H19 H19 H  0 1 N N N N N N -15.281 -18.192 2.162  -4.710 0.583  -0.680 H19 A1I00 46 
A1I00 CL1 CL1 CL 0 0 N Y N N N N -21.644 -25.568 -5.431 8.123  0.125  0.387  CL1 A1I00 47 
# 
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 
A1I00 C15 C14 SING N N 1  
A1I00 N2  C14 SING N N 2  
A1I00 N2  C13 SING N N 3  
A1I00 C14 O1  DOUB N N 4  
A1I00 C13 C12 DOUB Y N 5  
A1I00 C13 C16 SING Y N 6  
A1I00 C12 C11 SING Y N 7  
A1I00 C16 C17 DOUB Y N 8  
A1I00 C11 C10 DOUB Y N 9  
A1I00 C17 C10 SING Y N 10 
A1I00 C10 C9  SING N N 11 
A1I00 N3  C9  SING Y N 12 
A1I00 N3  C18 DOUB Y N 13 
A1I00 C9  C8  DOUB Y N 14 
A1I00 C18 C19 SING Y N 15 
A1I00 C18 N4  SING Y N 16 
A1I00 C19 C20 DOUB Y N 17 
A1I00 C8  N4  SING Y N 18 
A1I00 C8  N1  SING N N 19 
A1I00 N4  C22 SING Y N 20 
A1I00 C20 C21 SING Y N 21 
A1I00 N1  C7  SING N N 22 
A1I00 C1  C2  SING N N 23 
A1I00 C22 C21 DOUB Y N 24 
A1I00 C7  C2  DOUB Y N 25 
A1I00 C7  C6  SING Y N 26 
A1I00 C2  C3  SING Y N 27 
A1I00 F1  C6  SING N N 28 
A1I00 C6  C5  DOUB Y N 29 
A1I00 C3  C4  DOUB Y N 30 
A1I00 C5  C4  SING Y N 31 
A1I00 C4  H1  SING N N 32 
A1I00 C5  H2  SING N N 33 
A1I00 C11 H3  SING N N 34 
A1I00 C12 H4  SING N N 35 
A1I00 N1  H5  SING N N 36 
A1I00 N2  H6  SING N N 37 
A1I00 C3  H7  SING N N 38 
A1I00 C1  H8  SING N N 39 
A1I00 C1  H9  SING N N 40 
A1I00 C1  H10 SING N N 41 
A1I00 C15 H11 SING N N 42 
A1I00 C15 H12 SING N N 43 
A1I00 C16 H14 SING N N 44 
A1I00 C17 H15 SING N N 45 
A1I00 C19 H16 SING N N 46 
A1I00 C20 H17 SING N N 47 
A1I00 C21 H18 SING N N 48 
A1I00 C22 H19 SING N N 49 
A1I00 C15 CL1 SING N N 50 
# 
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 
A1I00 InChI            InChI                1.06  "InChI=1S/C22H18ClFN4O/c1-14-5-4-6-17(24)20(14)27-22-21(26-18-7-2-3-12-28(18)22)15-8-10-16(11-9-15)25-19(29)13-23/h2-12,27H,13H2,1H3,(H,25,29)" 
A1I00 InChIKey         InChI                1.06  DXOHHCMCPCHSAG-UHFFFAOYSA-N                                                                                                                     
A1I00 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(F)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                 
A1I00 SMILES           CACTVS               3.385 "Cc1cccc(F)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                 
A1I00 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F"                                                                                               
A1I00 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1I00 
_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-fluoranyl-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 
A1I00 "Create component" 2025-01-31 PDBE 
A1I00 "Modify PCM"       2025-01-31 PDBE 
A1I00 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I00 
_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               C15 
_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      ? 
# 
