data_A1I0W
# 
_chem_comp.id                                    A1I0W 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2-fluorophenyl)methylamino]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                     A1I0W 
_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        9I6Z 
_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 
A1I0W C4  C1  C  0 1 Y N N N N N 23.959 24.279 2.508  -2.363 -2.810 -0.744 C4  A1I0W 1  
A1I0W C14 C2  C  0 1 N N N N N N 23.156 19.098 -1.533 2.856  1.315  0.211  C14 A1I0W 2  
A1I0W C5  C3  C  0 1 Y N N N N N 24.772 23.291 1.987  -0.985 -2.856 -0.730 C5  A1I0W 3  
A1I0W C6  C4  C  0 1 Y N N N N N 24.287 22.364 1.067  -0.266 -1.946 0.045  C6  A1I0W 4  
A1I0W C11 C5  C  0 1 Y N N N N N 27.649 17.972 -1.173 5.694  -1.508 0.160  C11 A1I0W 5  
A1I0W C7  C6  C  0 1 Y N N N N N 25.173 21.309 0.529  1.215  -1.993 0.062  C7  A1I0W 6  
A1I0W C8  C7  C  0 1 Y N N N N N 27.057 20.412 -0.028 3.250  -2.764 0.029  C8  A1I0W 7  
A1I0W C9  C8  C  0 1 Y N N N N N 28.402 20.079 -0.294 4.432  -3.534 -0.015 C9  A1I0W 8  
A1I0W C10 C9  C  0 1 Y N N N N N 28.686 18.878 -0.858 5.637  -2.909 0.051  C10 A1I0W 9  
A1I0W C12 C10 C  0 1 Y N N N N N 26.360 18.279 -0.920 4.559  -0.782 0.201  C12 A1I0W 10 
A1I0W C13 C11 C  0 1 Y N N N N N 24.851 20.060 0.007  2.059  -0.907 0.157  C13 A1I0W 11 
A1I0W N1  N1  N  0 1 N N N N N N 21.830 25.406 2.686  -4.434 -1.806 -0.011 N1  A1I0W 12 
A1I0W N2  N2  N  0 1 Y N N N N N 26.529 21.514 0.510  1.972  -3.103 -0.015 N2  A1I0W 13 
A1I0W C3  C12 C  0 1 Y N N N N N 22.633 24.397 2.096  -3.035 -1.854 0.009  C3  A1I0W 14 
A1I0W N3  N3  N  0 1 Y N N N N N 26.070 19.496 -0.353 3.336  -1.395 0.137  N3  A1I0W 15 
A1I0W O1  O1  O  0 1 N N N N N N 19.805 25.123 1.692  -4.431 0.400  0.227  O1  A1I0W 16 
A1I0W C1  C13 C  0 1 N N N N N N 20.509 25.634 2.549  -5.068 -0.620 0.063  C1  A1I0W 17 
A1I0W C2  C14 C  0 1 N N N N N N 19.909 26.549 3.599  -6.569 -0.559 -0.057 C2  A1I0W 18 
A1I0W N4  N4  N  0 1 N N N N N N 23.661 19.370 -0.204 1.682  0.433  0.256  N4  A1I0W 19 
A1I0W C15 C15 C  0 1 Y N N N N N 22.636 20.340 -2.209 2.404  2.752  0.184  C15 A1I0W 20 
A1I0W C16 C16 C  0 1 Y N N N N N 21.269 20.615 -2.230 2.515  3.533  1.319  C16 A1I0W 21 
A1I0W C17 C17 C  0 1 Y N N N N N 20.790 21.769 -2.840 2.101  4.852  1.294  C17 A1I0W 22 
A1I0W C18 C18 C  0 1 Y N N N N N 21.666 22.662 -3.421 1.575  5.391  0.134  C18 A1I0W 23 
A1I0W C19 C19 C  0 1 Y N N N N N 23.025 22.415 -3.418 1.463  4.612  -1.002 C19 A1I0W 24 
A1I0W C20 C20 C  0 1 Y N N N N N 23.473 21.268 -2.808 1.883  3.293  -0.980 C20 A1I0W 25 
A1I0W F1  F1  F  0 1 N N N N N N 24.815 21.023 -2.803 1.775  2.530  -2.090 F1  A1I0W 26 
A1I0W C21 C21 C  0 1 Y N N N N N 22.956 22.475 0.675  -0.943 -0.992 0.804  C21 A1I0W 27 
A1I0W C22 C22 C  0 1 Y N N N N N 22.136 23.466 1.182  -2.321 -0.947 0.782  C22 A1I0W 28 
A1I0W H1  H1  H  0 1 N N N N N N 24.355 24.966 3.241  -2.921 -3.514 -1.344 H1  A1I0W 29 
A1I0W H2  H2  H  0 1 N N N N N N 22.338 18.366 -1.458 3.473  1.145  1.094  H2  A1I0W 30 
A1I0W H3  H3  H  0 1 N N N N N N 23.970 18.677 -2.142 3.438  1.100  -0.686 H3  A1I0W 31 
A1I0W H4  H4  H  0 1 N N N N N N 25.804 23.236 2.299  -0.463 -3.596 -1.318 H4  A1I0W 32 
A1I0W H5  H5  H  0 1 N N N N N N 27.891 17.020 -1.623 6.651  -1.012 0.216  H5  A1I0W 33 
A1I0W H6  H6  H  0 1 N N N N N N 29.195 20.771 -0.052 4.379  -4.609 -0.098 H6  A1I0W 34 
A1I0W H7  H7  H  0 1 N N N N N N 29.712 18.613 -1.067 6.549  -3.487 0.018  H7  A1I0W 35 
A1I0W H8  H8  H  0 1 N N N N N N 25.571 17.581 -1.159 4.614  0.293  0.286  H8  A1I0W 36 
A1I0W H9  H9  H  0 1 N N N N N N 22.313 26.039 3.290  -4.946 -2.627 -0.079 H9  A1I0W 37 
A1I0W H10 H10 H  0 1 N N N N N N 20.652 27.327 3.827  -6.873 -0.960 -1.024 H10 A1I0W 38 
A1I0W H11 H11 H  0 1 N N N N N N 19.013 27.015 3.163  -7.022 -1.150 0.739  H11 A1I0W 39 
A1I0W H13 H13 H  0 1 N N N N N N 22.948 19.892 0.265  1.140  0.596  1.091  H13 A1I0W 40 
A1I0W H14 H14 H  0 1 N N N N N N 20.577 19.926 -1.769 2.925  3.113  2.225  H14 A1I0W 41 
A1I0W H15 H15 H  0 1 N N N N N N 19.728 21.967 -2.859 2.188  5.462  2.181  H15 A1I0W 42 
A1I0W H16 H16 H  0 1 N N N N N N 21.286 23.562 -3.882 1.248  6.420  0.117  H16 A1I0W 43 
A1I0W H17 H17 H  0 1 N N N N N N 23.716 23.104 -3.882 1.053  5.033  -1.907 H17 A1I0W 44 
A1I0W H18 H18 H  0 1 N N N N N N 22.555 21.772 -0.040 -0.389 -0.287 1.405  H18 A1I0W 45 
A1I0W H19 H19 H  0 1 N N N N N N 21.104 23.520 0.869  -2.846 -0.208 1.369  H19 A1I0W 46 
A1I0W CL1 CL1 CL 0 0 N Y N N N N 19.417 25.774 5.176  -7.115 1.154  0.081  CL1 A1I0W 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 
A1I0W C18 C19 DOUB Y N 1  
A1I0W C18 C17 SING Y N 2  
A1I0W C19 C20 SING Y N 3  
A1I0W C17 C16 DOUB Y N 4  
A1I0W C20 F1  SING N N 5  
A1I0W C20 C15 DOUB Y N 6  
A1I0W C16 C15 SING Y N 7  
A1I0W C15 C14 SING N N 8  
A1I0W C14 N4  SING N N 9  
A1I0W C11 C12 DOUB Y N 10 
A1I0W C11 C10 SING Y N 11 
A1I0W C12 N3  SING Y N 12 
A1I0W C10 C9  DOUB Y N 13 
A1I0W N3  C8  SING Y N 14 
A1I0W N3  C13 SING Y N 15 
A1I0W C9  C8  SING Y N 16 
A1I0W N4  C13 SING N N 17 
A1I0W C8  N2  DOUB Y N 18 
A1I0W C13 C7  DOUB Y N 19 
A1I0W N2  C7  SING Y N 20 
A1I0W C7  C6  SING N N 21 
A1I0W C21 C6  DOUB Y N 22 
A1I0W C21 C22 SING Y N 23 
A1I0W C6  C5  SING Y N 24 
A1I0W C22 C3  DOUB Y N 25 
A1I0W O1  C1  DOUB N N 26 
A1I0W C5  C4  DOUB Y N 27 
A1I0W C3  C4  SING Y N 28 
A1I0W C3  N1  SING N N 29 
A1I0W C1  N1  SING N N 30 
A1I0W C1  C2  SING N N 31 
A1I0W C4  H1  SING N N 32 
A1I0W C14 H2  SING N N 33 
A1I0W C14 H3  SING N N 34 
A1I0W C5  H4  SING N N 35 
A1I0W C11 H5  SING N N 36 
A1I0W C9  H6  SING N N 37 
A1I0W C10 H7  SING N N 38 
A1I0W C12 H8  SING N N 39 
A1I0W N1  H9  SING N N 40 
A1I0W C2  H10 SING N N 41 
A1I0W C2  H11 SING N N 42 
A1I0W N4  H13 SING N N 43 
A1I0W C16 H14 SING N N 44 
A1I0W C17 H15 SING N N 45 
A1I0W C18 H16 SING N N 46 
A1I0W C19 H17 SING N N 47 
A1I0W C21 H18 SING N N 48 
A1I0W C22 H19 SING N N 49 
A1I0W C2  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 
A1I0W InChI            InChI                1.06  "InChI=1S/C22H18ClFN4O/c23-13-20(29)26-17-10-8-15(9-11-17)21-22(28-12-4-3-7-19(28)27-21)25-14-16-5-1-2-6-18(16)24/h1-12,25H,13-14H2,(H,26,29)" 
A1I0W InChIKey         InChI                1.06  AGZOSCGRRVJCEP-UHFFFAOYSA-N                                                                                                                    
A1I0W SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                  
A1I0W SMILES           CACTVS               3.385 "Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                  
A1I0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F"                                                                                            
A1I0W SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1I0W 
_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-fluorophenyl)methylamino]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 
A1I0W "Create component"         2025-01-31 PDBE 
A1I0W "Modify leaving atom flag" 2025-01-31 PDBE 
A1I0W "Initial release"          2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I0W 
_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               C2 
_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      ? 
# 
