data_A1I01
# 
_chem_comp.id                                    A1I01 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(2-chloranyl-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 Cl2 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                        425.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I01 
_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        9I74 
_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 
A1I01 C4  C1  C  0 1 Y N N N N N -19.531 -22.678 3.510  -5.537 -2.556 -0.167 C4  A1I01 1  
A1I01 C14 C2  C  0 1 N N N N N N -20.695 -25.498 -2.469 5.767  -0.477 -0.085 C14 A1I01 2  
A1I01 C5  C3  C  0 1 Y N N N N N -18.151 -22.680 3.502  -4.675 -2.452 0.911  C5  A1I01 3  
A1I01 C6  C4  C  0 1 Y N N N N N -17.521 -21.732 2.755  -3.441 -1.851 0.755  C6  A1I01 4  
A1I01 C11 C5  C  0 1 Y N N N N N -18.400 -21.989 -1.376 2.011  1.302  -0.373 C11 A1I01 5  
A1I01 C7  C6  C  0 1 Y N N N N N -18.216 -20.725 2.067  -3.066 -1.350 -0.487 C7  A1I01 6  
A1I01 C8  C7  C  0 1 Y N N N N N -16.423 -20.104 0.522  -1.641 0.589  -0.251 C8  A1I01 7  
A1I01 C9  C8  C  0 1 Y N N N N N -16.189 -21.124 -0.422 -0.443 1.200  0.055  C9  A1I01 8  
A1I01 C10 C9  C  0 1 Y N N N N N -17.072 -22.177 -0.995 0.894  0.562  0.017  C10 A1I01 9  
A1I01 C12 C10 C  0 1 Y N N N N N -19.145 -23.030 -1.922 3.253  0.704  -0.413 C12 A1I01 10 
A1I01 C13 C11 C  0 1 Y N N N N N -18.581 -24.294 -2.144 3.393  -0.634 -0.066 C13 A1I01 11 
A1I01 N1  N1  N  0 1 N N N N N N -17.515 -19.780 1.297  -1.822 -0.737 -0.648 N1  A1I01 12 
A1I01 N2  N2  N  0 1 N N N N N N -19.392 -25.324 -2.705 4.655  -1.238 -0.107 N2  A1I01 13 
A1I01 C3  C12 C  0 1 Y N N N N N -20.234 -21.709 2.829  -5.164 -2.064 -1.404 C3  A1I01 14 
A1I01 N3  N3  N  0 1 Y N N N N N -14.897 -21.010 -0.894 -0.700 2.476  0.395  N3  A1I01 15 
A1I01 C1  C13 C  0 1 N N N N N N -20.459 -19.599 1.327  -3.532 -0.916 -2.914 C1  A1I01 16 
A1I01 C2  C14 C  0 1 Y N N N N N -19.609 -20.706 2.088  -3.934 -1.457 -1.566 C2  A1I01 17 
A1I01 CL1 CL1 CL 0 0 N N N N N N -15.807 -21.774 2.752  -2.361 -1.720 2.108  CL1 A1I01 18 
A1I01 O1  O1  O  0 1 N N N N N N -21.265 -24.906 -1.556 5.674  0.730  -0.007 O1  A1I01 19 
A1I01 C15 C15 C  0 1 N N N N N N -21.470 -26.332 -3.485 7.125  -1.125 -0.159 C15 A1I01 20 
A1I01 C16 C16 C  0 1 Y N N N N N -17.247 -24.473 -1.794 2.282  -1.374 0.323  C16 A1I01 21 
A1I01 C17 C17 C  0 1 Y N N N N N -16.522 -23.430 -1.248 1.039  -0.780 0.370  C17 A1I01 22 
A1I01 C18 C18 C  0 1 Y N N N N N -14.326 -19.979 -0.253 -2.003 2.694  0.316  C18 A1I01 23 
A1I01 C19 C19 C  0 1 Y N N N N N -13.025 -19.443 -0.342 -2.782 3.844  0.562  C19 A1I01 24 
A1I01 C20 C20 C  0 1 Y N N N N N -12.691 -18.385 0.437  -4.130 3.784  0.398  C20 A1I01 25 
A1I01 C21 C21 C  0 1 Y N N N N N -13.634 -17.816 1.319  -4.731 2.581  -0.015 C21 A1I01 26 
A1I01 C22 C22 C  0 1 Y N N N N N -14.879 -18.326 1.414  -3.977 1.488  -0.247 C22 A1I01 27 
A1I01 N4  N4  N  0 1 Y N N N N N -15.218 -19.390 0.621  -2.619 1.532  -0.086 N4  A1I01 28 
A1I01 H1  H1  H  0 1 N N N N N N -20.064 -23.443 4.055  -6.501 -3.027 -0.042 H1  A1I01 29 
A1I01 H2  H2  H  0 1 N N N N N N -17.590 -23.408 4.069  -4.968 -2.841 1.875  H2  A1I01 30 
A1I01 H3  H3  H  0 1 N N N N N N -18.858 -21.020 -1.245 1.902  2.341  -0.647 H3  A1I01 31 
A1I01 H4  H4  H  0 1 N N N N N N -20.180 -22.860 -2.180 4.117  1.277  -0.715 H4  A1I01 32 
A1I01 H5  H5  H  0 1 N N N N N N -17.823 -18.829 1.313  -1.083 -1.232 -1.035 H5  A1I01 33 
A1I01 H6  H6  H  0 1 N N N N N N -18.948 -25.970 -3.327 4.729  -2.204 -0.152 H6  A1I01 34 
A1I01 H7  H7  H  0 1 N N N N N N -21.313 -21.726 2.870  -5.838 -2.151 -2.244 H7  A1I01 35 
A1I01 H8  H8  H  0 1 N N N N N N -20.681 -19.944 0.307  -3.022 -1.695 -3.481 H8  A1I01 36 
A1I01 H9  H9  H  0 1 N N N N N N -21.401 -19.424 1.868  -4.421 -0.594 -3.457 H9  A1I01 37 
A1I01 H10 H10 H  0 1 N N N N N N -19.883 -18.663 1.280  -2.862 -0.067 -2.780 H10 A1I01 38 
A1I01 H11 H11 H  0 1 N N N N N N -20.930 -27.288 -3.554 7.251  -1.801 0.687  H11 A1I01 39 
A1I01 H12 H12 H  0 1 N N N N N N -22.459 -26.501 -3.034 7.209  -1.688 -1.089 H12 A1I01 40 
A1I01 H14 H14 H  0 1 N N N N N N -16.775 -25.432 -1.950 2.394  -2.414 0.592  H14 A1I01 41 
A1I01 H15 H15 H  0 1 N N N N N N -15.482 -23.595 -1.007 0.176  -1.355 0.672  H15 A1I01 42 
A1I01 H16 H16 H  0 1 N N N N N N -12.303 -19.870 -1.023 -2.312 4.764  0.878  H16 A1I01 43 
A1I01 H17 H17 H  0 1 N N N N N N -11.694 -17.974 0.382  -4.738 4.657  0.583  H17 A1I01 44 
A1I01 H18 H18 H  0 1 N N N N N N -13.357 -16.965 1.923  -5.802 2.533  -0.145 H18 A1I01 45 
A1I01 H19 H19 H  0 1 N N N N N N -15.595 -17.903 2.103  -4.450 0.570  -0.563 H19 A1I01 46 
A1I01 CL2 CL2 CL 0 0 N Y N N N N -21.797 -25.832 -5.202 8.402  0.147  -0.109 CL2 A1I01 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 
A1I01 C15 C14 SING N N 1  
A1I01 N2  C14 SING N N 2  
A1I01 N2  C13 SING N N 3  
A1I01 C14 O1  DOUB N N 4  
A1I01 C13 C12 DOUB Y N 5  
A1I01 C13 C16 SING Y N 6  
A1I01 C12 C11 SING Y N 7  
A1I01 C16 C17 DOUB Y N 8  
A1I01 C11 C10 DOUB Y N 9  
A1I01 C17 C10 SING Y N 10 
A1I01 C10 C9  SING N N 11 
A1I01 N3  C9  SING Y N 12 
A1I01 N3  C18 DOUB Y N 13 
A1I01 C9  C8  DOUB Y N 14 
A1I01 C19 C18 SING Y N 15 
A1I01 C19 C20 DOUB Y N 16 
A1I01 C18 N4  SING Y N 17 
A1I01 C20 C21 SING Y N 18 
A1I01 C8  N4  SING Y N 19 
A1I01 C8  N1  SING N N 20 
A1I01 N4  C22 SING Y N 21 
A1I01 N1  C7  SING N N 22 
A1I01 C21 C22 DOUB Y N 23 
A1I01 C1  C2  SING N N 24 
A1I01 C7  C2  DOUB Y N 25 
A1I01 C7  C6  SING Y N 26 
A1I01 C2  C3  SING Y N 27 
A1I01 CL1 C6  SING N N 28 
A1I01 C6  C5  DOUB Y N 29 
A1I01 C3  C4  DOUB Y N 30 
A1I01 C5  C4  SING Y N 31 
A1I01 C4  H1  SING N N 32 
A1I01 C5  H2  SING N N 33 
A1I01 C11 H3  SING N N 34 
A1I01 C12 H4  SING N N 35 
A1I01 N1  H5  SING N N 36 
A1I01 N2  H6  SING N N 37 
A1I01 C3  H7  SING N N 38 
A1I01 C1  H8  SING N N 39 
A1I01 C1  H9  SING N N 40 
A1I01 C1  H10 SING N N 41 
A1I01 C15 H11 SING N N 42 
A1I01 C15 H12 SING N N 43 
A1I01 C16 H14 SING N N 44 
A1I01 C17 H15 SING N N 45 
A1I01 C19 H16 SING N N 46 
A1I01 C20 H17 SING N N 47 
A1I01 C21 H18 SING N N 48 
A1I01 C22 H19 SING N N 49 
A1I01 C15 CL2 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 
A1I01 InChI            InChI                1.06  "InChI=1S/C22H18Cl2N4O/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)" 
A1I01 InChIKey         InChI                1.06  NPPUFKKFLILLSR-UHFFFAOYSA-N                                                                                                                     
A1I01 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                
A1I01 SMILES           CACTVS               3.385 "Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4"                                                                                                
A1I01 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)Cl"                                                                                              
A1I01 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)Cl"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1I01 
_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-chloranyl-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 
A1I01 "Create component" 2025-01-31 PDBE 
A1I01 "Modify PCM"       2025-02-01 PDBE 
A1I01 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I01 
_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      ? 
# 
