data_A1I0V
# 
_chem_comp.id                                    A1I0V 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Cl 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                        390.865 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0V 
_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        9I6Y 
_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 
A1I0V C1  C1  C  0 1 N N N N N N -20.474 -25.641 -2.558 4.973  -0.623 -0.038 C1  A1I0V 1  
A1I0V C11 C2  C  0 1 Y N N N N N -13.584 -17.790 1.246  -5.807 -1.251 0.079  C11 A1I0V 2  
A1I0V C2  C3  C  0 1 N N N N N N -21.062 -26.482 -3.680 6.478  -0.613 0.040  C2  A1I0V 3  
A1I0V C7  C4  C  0 1 Y N N N N N -15.939 -21.235 -0.438 -1.342 -1.845 -0.046 C7  A1I0V 4  
A1I0V C6  C5  C  0 1 Y N N N N N -16.787 -22.322 -0.974 0.139  -1.834 -0.069 C6  A1I0V 5  
A1I0V C5  C6  C  0 1 Y N N N N N -16.266 -23.255 -1.866 0.821  -0.791 -0.697 C5  A1I0V 6  
A1I0V C4  C7  C  0 1 Y N N N N N -17.041 -24.280 -2.370 2.199  -0.780 -0.711 C4  A1I0V 7  
A1I0V C3  C8  C  0 1 Y N N N N N -18.372 -24.434 -1.983 2.910  -1.806 -0.101 C3  A1I0V 8  
A1I0V C8  C9  C  0 1 Y N N N N N -14.089 -20.268 0.136  -3.395 -2.566 -0.063 C8  A1I0V 9  
A1I0V C9  C10 C  0 1 Y N N N N N -12.758 -19.892 0.417  -4.595 -3.308 -0.095 C9  A1I0V 10 
A1I0V C10 C11 C  0 1 Y N N N N N -12.518 -18.677 0.970  -5.785 -2.654 -0.024 C10 A1I0V 11 
A1I0V C12 C12 C  0 1 Y N N N N N -14.860 -18.138 0.976  -4.655 -0.552 0.104  C12 A1I0V 12 
A1I0V C14 C13 C  0 1 N N N N N N -18.021 -19.079 1.581  -2.903 1.503  0.091  C14 A1I0V 13 
A1I0V C15 C14 C  0 1 Y N N N N N -18.507 -20.341 2.244  -2.417 2.929  0.052  C15 A1I0V 14 
A1I0V C21 C15 C  0 1 Y N N N N N -18.125 -22.459 -0.619 0.855  -2.863 0.542  C21 A1I0V 15 
A1I0V C22 C16 C  0 1 Y N N N N N -18.910 -23.487 -1.112 2.234  -2.847 0.525  C22 A1I0V 16 
A1I0V O1  O1  O  0 1 N N N N N N -21.215 -25.109 -1.742 4.359  0.424  -0.033 O1  A1I0V 17 
A1I0V N1  N1  N  0 1 N N N N N N -19.134 -25.478 -2.575 4.309  -1.793 -0.117 N1  A1I0V 18 
A1I0V N2  N2  N  0 1 Y N N N N N -14.576 -21.397 -0.388 -2.126 -2.937 -0.110 N2  A1I0V 19 
A1I0V N3  N3  N  0 1 Y N N N N N -15.103 -19.375 0.433  -3.448 -1.195 0.033  N3  A1I0V 20 
A1I0V C13 C17 C  0 1 Y N N N N N -16.297 -19.978 0.055  -2.159 -0.738 0.044  C13 A1I0V 21 
A1I0V N4  N4  N  0 1 N N N N N N -17.500 -19.317 0.252  -1.750 0.594  0.131  N4  A1I0V 22 
A1I0V C16 C18 C  0 1 Y N N N N N -17.603 -21.249 2.781  -2.200 3.619  1.230  C16 A1I0V 23 
A1I0V C17 C19 C  0 1 Y N N N N N -18.046 -22.414 3.378  -1.755 4.927  1.194  C17 A1I0V 24 
A1I0V C18 C20 C  0 1 Y N N N N N -19.396 -22.689 3.441  -1.525 5.545  -0.021 C18 A1I0V 25 
A1I0V C19 C21 C  0 1 Y N N N N N -20.304 -21.807 2.901  -1.742 4.856  -1.200 C19 A1I0V 26 
A1I0V C20 C22 C  0 1 Y N N N N N -19.859 -20.639 2.303  -2.182 3.546  -1.163 C20 A1I0V 27 
A1I0V H1  H1  H  0 1 N N N N N N -13.375 -16.823 1.678  -6.752 -0.732 0.136  H1  A1I0V 28 
A1I0V H2  H2  H  0 1 N N N N N N -20.283 -27.203 -3.966 6.799  -1.155 0.929  H2  A1I0V 29 
A1I0V H3  H3  H  0 1 N N N N N N -21.918 -27.020 -3.247 6.890  -1.094 -0.847 H3  A1I0V 30 
A1I0V H5  H5  H  0 1 N N N N N N -15.233 -23.175 -2.170 0.269  0.007  -1.171 H5  A1I0V 31 
A1I0V H6  H6  H  0 1 N N N N N N -16.609 -24.974 -3.076 2.728  0.027  -1.197 H6  A1I0V 32 
A1I0V H7  H7  H  0 1 N N N N N N -11.941 -20.563 0.195  -4.569 -4.385 -0.170 H7  A1I0V 33 
A1I0V H8  H8  H  0 1 N N N N N N -11.504 -18.385 1.201  -6.711 -3.210 -0.047 H8  A1I0V 34 
A1I0V H9  H9  H  0 1 N N N N N N -15.673 -17.457 1.183  -4.684 0.525  0.179  H9  A1I0V 35 
A1I0V H10 H10 H  0 1 N N N N N N -17.224 -18.640 2.199  -3.515 1.352  0.980  H10 A1I0V 36 
A1I0V H11 H11 H  0 1 N N N N N N -18.861 -18.372 1.509  -3.498 1.297  -0.799 H11 A1I0V 37 
A1I0V H12 H12 H  0 1 N N N N N N -18.564 -21.743 0.060  0.330  -3.670 1.032  H12 A1I0V 38 
A1I0V H13 H13 H  0 1 N N N N N N -19.947 -23.556 -0.820 2.789  -3.644 0.998  H13 A1I0V 39 
A1I0V H14 H14 H  0 1 N N N N N N -18.613 -26.178 -3.064 4.802  -2.626 -0.185 H14 A1I0V 40 
A1I0V H15 H15 H  0 1 N N N N N N -17.403 -18.420 -0.178 -1.196 0.749  0.960  H15 A1I0V 41 
A1I0V H16 H16 H  0 1 N N N N N N -16.544 -21.043 2.731  -2.380 3.135  2.179  H16 A1I0V 42 
A1I0V H17 H17 H  0 1 N N N N N N -17.334 -23.110 3.796  -1.586 5.465  2.114  H17 A1I0V 43 
A1I0V H18 H18 H  0 1 N N N N N N -19.741 -23.597 3.914  -1.178 6.567  -0.050 H18 A1I0V 44 
A1I0V H19 H19 H  0 1 N N N N N N -21.361 -22.025 2.943  -1.562 5.339  -2.149 H19 A1I0V 45 
A1I0V H20 H20 H  0 1 N N N N N N -20.575 -19.952 1.877  -2.348 3.006  -2.084 H20 A1I0V 46 
A1I0V CL1 CL1 CL 0 0 N Y N N N N -21.668 -25.722 -5.251 7.065  1.089  0.128  CL1 A1I0V 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 
A1I0V C2  C1  SING N N 1  
A1I0V N1  C1  SING N N 2  
A1I0V N1  C3  SING N N 3  
A1I0V C1  O1  DOUB N N 4  
A1I0V C4  C3  DOUB Y N 5  
A1I0V C4  C5  SING Y N 6  
A1I0V C3  C22 SING Y N 7  
A1I0V C5  C6  DOUB Y N 8  
A1I0V C22 C21 DOUB Y N 9  
A1I0V C6  C21 SING Y N 10 
A1I0V C6  C7  SING N N 11 
A1I0V C7  N2  SING Y N 12 
A1I0V C7  C13 DOUB Y N 13 
A1I0V N2  C8  DOUB Y N 14 
A1I0V C13 N4  SING N N 15 
A1I0V C13 N3  SING Y N 16 
A1I0V C8  C9  SING Y N 17 
A1I0V C8  N3  SING Y N 18 
A1I0V N4  C14 SING N N 19 
A1I0V C9  C10 DOUB Y N 20 
A1I0V N3  C12 SING Y N 21 
A1I0V C10 C11 SING Y N 22 
A1I0V C12 C11 DOUB Y N 23 
A1I0V C14 C15 SING N N 24 
A1I0V C15 C20 DOUB Y N 25 
A1I0V C15 C16 SING Y N 26 
A1I0V C20 C19 SING Y N 27 
A1I0V C16 C17 DOUB Y N 28 
A1I0V C19 C18 DOUB Y N 29 
A1I0V C17 C18 SING Y N 30 
A1I0V C11 H1  SING N N 31 
A1I0V C2  H2  SING N N 32 
A1I0V C2  H3  SING N N 33 
A1I0V C5  H5  SING N N 34 
A1I0V C4  H6  SING N N 35 
A1I0V C9  H7  SING N N 36 
A1I0V C10 H8  SING N N 37 
A1I0V C12 H9  SING N N 38 
A1I0V C14 H10 SING N N 39 
A1I0V C14 H11 SING N N 40 
A1I0V C21 H12 SING N N 41 
A1I0V C22 H13 SING N N 42 
A1I0V N1  H14 SING N N 43 
A1I0V N4  H15 SING N N 44 
A1I0V C16 H16 SING N N 45 
A1I0V C17 H17 SING N N 46 
A1I0V C18 H18 SING N N 47 
A1I0V C19 H19 SING N N 48 
A1I0V C20 H20 SING N N 49 
A1I0V 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 
A1I0V InChI            InChI                1.06  "InChI=1S/C22H19ClN4O/c23-14-20(28)25-18-11-9-17(10-12-18)21-22(24-15-16-6-2-1-3-7-16)27-13-5-4-8-19(27)26-21/h1-13,24H,14-15H2,(H,25,28)" 
A1I0V InChIKey         InChI                1.06  BYELKRKGODWMMQ-UHFFFAOYSA-N                                                                                                                
A1I0V SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4ccccc4"                                                                                               
A1I0V SMILES           CACTVS               3.385 "ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4ccccc4"                                                                                               
A1I0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl"                                                                                           
A1I0V SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1I0V 
_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-[(phenylmethyl)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 
A1I0V "Create component"         2025-01-31 PDBE 
A1I0V "Modify leaving atom flag" 2025-01-31 PDBE 
A1I0V "Initial release"          2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I0V 
_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      ? 
# 
