data_A1I02
# 
_chem_comp.id                                    A1I02 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2,6-dimethyl-4-oxidanyl-phenyl)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 O2" 
_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                        420.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I02 
_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        9I75 
_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 
A1I02 C4  C1  C  0 1 Y N N N N N -21.655 -22.847 -3.640 -4.484 3.146  -0.135 C4  A1I02 1  
A1I02 C14 C2  C  0 1 Y N N N N N -22.604 -24.196 2.043  3.691  -1.196 -0.397 C14 A1I02 2  
A1I02 C5  C3  C  0 1 Y N N N N N -20.931 -21.902 -2.931 -3.903 2.858  1.091  C5  A1I02 3  
A1I02 C6  C4  C  0 1 Y N N N N N -21.575 -20.919 -2.184 -2.830 1.991  1.160  C6  A1I02 4  
A1I02 C11 C5  C  0 1 Y N N N N N -24.190 -22.160 0.931  0.961  -1.610 -0.163 C11 A1I02 5  
A1I02 C7  C6  C  0 1 N N N N N N -20.758 -19.905 -1.424 -2.198 1.678  2.492  C7  A1I02 6  
A1I02 C8  C7  C  0 1 Y N N N N N -22.973 -20.917 -2.149 -2.333 1.408  0.002  C8  A1I02 7  
A1I02 C9  C8  C  0 1 Y N N N N N -24.757 -20.115 -0.586 -1.462 -0.849 0.064  C9  A1I02 8  
A1I02 C10 C9  C  0 1 Y N N N N N -25.036 -21.079 0.382  -0.499 -1.831 -0.038 C10 A1I02 9  
A1I02 C12 C10 C  0 1 Y N N N N N -22.803 -22.040 0.984  1.856  -2.496 0.437  C12 A1I02 10 
A1I02 C13 C11 C  0 1 Y N N N N N -22.018 -23.042 1.521  3.214  -2.287 0.319  C13 A1I02 11 
A1I02 N1  N1  N  0 1 N N N N N N -23.657 -19.918 -1.379 -1.246 0.530  0.071  N1  A1I02 12 
A1I02 N2  N2  N  0 1 N N N N N N -21.821 -25.223 2.624  5.069  -0.988 -0.516 N2  A1I02 13 
A1I02 C3  C12 C  0 1 Y N N N N N -23.041 -22.824 -3.600 -3.989 2.564  -1.293 C3  A1I02 14 
A1I02 N3  N3  N  0 1 Y N N N N N -26.291 -20.872 0.907  -1.117 -3.025 -0.006 N3  A1I02 15 
A1I02 C1  C13 C  0 1 N N N N N N -25.224 -21.879 -2.848 -2.378 1.065  -2.484 C1  A1I02 16 
A1I02 C2  C14 C  0 1 Y N N N N N -23.720 -21.868 -2.857 -2.916 1.697  -1.226 C2  A1I02 17 
A1I02 O1  O1  O  0 1 N N N N N N -21.028 -23.811 -4.377 -5.545 3.995  -0.201 O1  A1I02 18 
A1I02 C15 C15 C  0 1 N N N N N N -20.507 -25.455 2.481  5.617  0.163  -0.076 C15 A1I02 19 
A1I02 O2  O2  O  0 1 N N N N N N -19.817 -24.944 1.615  4.920  1.004  0.451  O2  A1I02 20 
A1I02 C16 C16 C  0 1 N N N N N N -19.893 -26.327 3.557  7.095  0.405  -0.241 C16 A1I02 21 
A1I02 C17 C17 C  0 1 Y N N N N N -23.991 -24.311 2.018  2.802  -0.315 -1.001 C17 A1I02 22 
A1I02 C18 C18 C  0 1 Y N N N N N -24.766 -23.303 1.478  1.443  -0.518 -0.886 C18 A1I02 23 
A1I02 C19 C19 C  0 1 Y N N N N N -26.804 -19.824 0.256  -2.422 -2.839 0.112  C19 A1I02 24 
A1I02 C20 C20 C  0 1 Y N N N N N -28.058 -19.190 0.373  -3.501 -3.745 0.191  C20 A1I02 25 
A1I02 C21 C21 C  0 1 Y N N N N N -28.337 -18.125 -0.422 -4.767 -3.265 0.311  C21 A1I02 26 
A1I02 C22 C22 C  0 1 Y N N N N N -27.386 -17.654 -1.353 -4.988 -1.877 0.356  C22 A1I02 27 
A1I02 C23 C23 C  0 1 Y N N N N N -26.184 -18.255 -1.475 -3.950 -1.020 0.281  C23 A1I02 28 
A1I02 N4  N4  N  0 1 Y N N N N N -25.903 -19.329 -0.668 -2.669 -1.486 0.154  N4  A1I02 29 
A1I02 H1  H1  H  0 1 N N N N N N -19.852 -21.928 -2.958 -4.289 3.312  1.992  H1  A1I02 30 
A1I02 H2  H2  H  0 1 N N N N N N -20.572 -19.030 -2.064 -2.692 0.813  2.934  H2  A1I02 31 
A1I02 H3  H3  H  0 1 N N N N N N -21.308 -19.591 -0.525 -1.140 1.460  2.350  H3  A1I02 32 
A1I02 H4  H4  H  0 1 N N N N N N -19.798 -20.354 -1.129 -2.306 2.536  3.156  H4  A1I02 33 
A1I02 H5  H5  H  0 1 N N N N N N -22.333 -21.147 0.598  1.485  -3.341 0.997  H5  A1I02 34 
A1I02 H6  H6  H  0 1 N N N N N N -20.944 -22.932 1.537  3.907  -2.973 0.783  H6  A1I02 35 
A1I02 H7  H7  H  0 1 N N N N N N -23.296 -18.987 -1.426 -0.343 0.879  0.123  H7  A1I02 36 
A1I02 H8  H8  H  0 1 N N N N N N -22.312 -25.859 3.219  5.631  -1.671 -0.914 H8  A1I02 37 
A1I02 H9  H9  H  0 1 N N N N N N -23.601 -23.562 -4.156 -4.443 2.789  -2.247 H9  A1I02 38 
A1I02 H10 H10 H  0 1 N N N N N N -25.582 -22.510 -2.021 -1.532 1.648  -2.850 H10 A1I02 39 
A1I02 H11 H11 H  0 1 N N N N N N -25.597 -20.853 -2.714 -2.052 0.048  -2.268 H11 A1I02 40 
A1I02 H12 H12 H  0 1 N N N N N N -25.593 -22.282 -3.803 -3.160 1.043  -3.243 H12 A1I02 41 
A1I02 H13 H13 H  0 1 N N N N N N -20.087 -23.700 -4.309 -6.404 3.559  -0.114 H13 A1I02 42 
A1I02 H14 H14 H  0 1 N N N N N N -20.613 -27.140 3.732  7.651  -0.370 0.287  H14 A1I02 43 
A1I02 H15 H15 H  0 1 N N N N N N -18.972 -26.741 3.120  7.352  0.378  -1.300 H15 A1I02 44 
A1I02 H17 H17 H  0 1 N N N N N N -24.464 -25.193 2.423  3.175  0.530  -1.560 H17 A1I02 45 
A1I02 H18 H18 H  0 1 N N N N N N -25.841 -23.404 1.480  0.752  0.169  -1.352 H18 A1I02 46 
A1I02 H19 H19 H  0 1 N N N N N N -28.787 -19.547 1.086  -3.322 -4.809 0.155  H19 A1I02 47 
A1I02 H20 H20 H  0 1 N N N N N N -29.295 -17.634 -0.341 -5.602 -3.948 0.371  H20 A1I02 48 
A1I02 H21 H21 H  0 1 N N N N N N -27.623 -16.803 -1.975 -5.994 -1.496 0.451  H21 A1I02 49 
A1I02 H22 H22 H  0 1 N N N N N N -25.459 -17.899 -2.192 -4.131 0.044  0.316  H22 A1I02 50 
A1I02 CL1 CL1 CL 0 0 N Y N N N N -19.428 -25.712 5.203  7.520  2.019  0.440  CL1 A1I02 51 
# 
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 
A1I02 O1  C4  SING N N 1  
A1I02 C4  C3  DOUB Y N 2  
A1I02 C4  C5  SING Y N 3  
A1I02 C3  C2  SING Y N 4  
A1I02 C5  C6  DOUB Y N 5  
A1I02 C2  C1  SING N N 6  
A1I02 C2  C8  DOUB Y N 7  
A1I02 C6  C8  SING Y N 8  
A1I02 C6  C7  SING N N 9  
A1I02 C8  N1  SING N N 10 
A1I02 C23 C22 DOUB Y N 11 
A1I02 C23 N4  SING Y N 12 
A1I02 N1  C9  SING N N 13 
A1I02 C22 C21 SING Y N 14 
A1I02 N4  C9  SING Y N 15 
A1I02 N4  C19 SING Y N 16 
A1I02 C9  C10 DOUB Y N 17 
A1I02 C21 C20 DOUB Y N 18 
A1I02 C19 C20 SING Y N 19 
A1I02 C19 N3  DOUB Y N 20 
A1I02 C10 N3  SING Y N 21 
A1I02 C10 C11 SING N N 22 
A1I02 C11 C12 DOUB Y N 23 
A1I02 C11 C18 SING Y N 24 
A1I02 C12 C13 SING Y N 25 
A1I02 C18 C17 DOUB Y N 26 
A1I02 C13 C14 DOUB Y N 27 
A1I02 O2  C15 DOUB N N 28 
A1I02 C17 C14 SING Y N 29 
A1I02 C14 N2  SING N N 30 
A1I02 C15 N2  SING N N 31 
A1I02 C15 C16 SING N N 32 
A1I02 C5  H1  SING N N 33 
A1I02 C7  H2  SING N N 34 
A1I02 C7  H3  SING N N 35 
A1I02 C7  H4  SING N N 36 
A1I02 C12 H5  SING N N 37 
A1I02 C13 H6  SING N N 38 
A1I02 N1  H7  SING N N 39 
A1I02 N2  H8  SING N N 40 
A1I02 C3  H9  SING N N 41 
A1I02 C1  H10 SING N N 42 
A1I02 C1  H11 SING N N 43 
A1I02 C1  H12 SING N N 44 
A1I02 O1  H13 SING N N 45 
A1I02 C16 H14 SING N N 46 
A1I02 C16 H15 SING N N 47 
A1I02 C17 H17 SING N N 48 
A1I02 C18 H18 SING N N 49 
A1I02 C20 H19 SING N N 50 
A1I02 C21 H20 SING N N 51 
A1I02 C22 H21 SING N N 52 
A1I02 C23 H22 SING N N 53 
A1I02 C16 CL1 SING N N 54 
# 
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 
A1I02 InChI            InChI                1.06  "InChI=1S/C23H21ClN4O2/c1-14-11-18(29)12-15(2)21(14)27-23-22(26-19-5-3-4-10-28(19)23)16-6-8-17(9-7-16)25-20(30)13-24/h3-12,27,29H,13H2,1-2H3,(H,25,30)" 
A1I02 InChIKey         InChI                1.06  FZKDNMXSWUOVJR-UHFFFAOYSA-N                                                                                                                             
A1I02 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(O)cc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                      
A1I02 SMILES           CACTVS               3.385 "Cc1cc(O)cc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                      
A1I02 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)C)O"                                                                                                    
A1I02 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)C)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I02 
_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-dimethyl-4-oxidanyl-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 
A1I02 "Create component" 2025-01-31 PDBE 
A1I02 "Modify PCM"       2025-02-01 PDBE 
A1I02 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I02 
_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      ? 
# 
