data_A1I0Z
# 
_chem_comp.id                                    A1I0Z 
_chem_comp.name                                  "2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 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                        376.839 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0Z 
_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        9I72 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1I0Z C4  C1  C  0 1 Y N N N N N -18.951 -23.226 -1.626 2.737  0.745  -0.459 C4  A1I0Z 1  
A1I0Z C14 C2  C  0 1 Y N N N N N -17.949 -20.756 1.921  -3.108 -1.757 -0.364 C14 A1I0Z 2  
A1I0Z C5  C3  C  0 1 Y N N N N N -18.129 -22.269 -1.055 1.475  1.297  -0.424 C5  A1I0Z 3  
A1I0Z C6  C4  C  0 1 Y N N N N N -16.746 -22.413 -1.045 0.372  0.494  -0.131 C6  A1I0Z 4  
A1I0Z C11 C5  C  0 1 Y N N N N N -13.256 -18.262 1.493  -5.315 2.333  -0.221 C11 A1I0Z 5  
A1I0Z C7  C6  C  0 1 Y N N N N N -15.834 -21.407 -0.444 -0.987 1.084  -0.093 C7  A1I0Z 6  
A1I0Z C8  C7  C  0 1 Y N N N N N -13.921 -20.434 -0.075 -2.605 2.504  0.223  C8  A1I0Z 7  
A1I0Z C9  C8  C  0 1 Y N N N N N -12.575 -20.015 -0.008 -3.432 3.606  0.527  C9  A1I0Z 8  
A1I0Z C10 C9  C  0 1 Y N N N N N -12.257 -18.942 0.756  -4.771 3.517  0.306  C10 A1I0Z 9  
A1I0Z C12 C10 C  0 1 Y N N N N N -14.544 -18.659 1.444  -4.517 1.283  -0.503 C12 A1I0Z 10 
A1I0Z C13 C11 C  0 1 Y N N N N N -16.092 -20.349 0.427  -2.152 0.461  -0.486 C13 A1I0Z 11 
A1I0Z N1  N1  N  0 1 N N N N N N -19.251 -25.358 -2.798 4.195  -1.168 -0.244 N1  A1I0Z 12 
A1I0Z N2  N2  N  0 1 Y N N N N N -14.491 -21.441 -0.743 -1.300 2.320  0.336  N2  A1I0Z 13 
A1I0Z C3  C12 C  0 1 Y N N N N N -18.413 -24.373 -2.211 2.912  -0.611 -0.208 C3  A1I0Z 14 
A1I0Z N3  N3  N  0 1 Y N N N N N -14.864 -19.736 0.657  -3.167 1.356  -0.286 N3  A1I0Z 15 
A1I0Z O1  O1  O  0 1 N N N N N N -21.217 -25.039 -1.697 5.123  0.746  0.386  O1  A1I0Z 16 
A1I0Z C1  C13 C  0 1 N N N N N N -20.548 -25.613 -2.545 5.271  -0.399 0.015  C1  A1I0Z 17 
A1I0Z C2  C14 C  0 1 N N N N N N -21.175 -26.677 -3.426 6.659  -0.963 -0.156 C2  A1I0Z 18 
A1I0Z N4  N4  N  0 1 N N N N N N -17.248 -19.938 1.019  -2.273 -0.833 -0.996 N4  A1I0Z 19 
A1I0Z C15 C15 C  0 1 Y N N N N N -19.297 -20.567 2.170  -3.720 -2.761 -1.104 C15 A1I0Z 20 
A1I0Z C16 C16 C  0 1 Y N N N N N -19.961 -21.411 3.044  -4.541 -3.676 -0.475 C16 A1I0Z 21 
A1I0Z C17 C17 C  0 1 Y N N N N N -19.292 -22.435 3.664  -4.754 -3.594 0.889  C17 A1I0Z 22 
A1I0Z C18 C18 C  0 1 Y N N N N N -17.950 -22.626 3.419  -4.146 -2.596 1.628  C18 A1I0Z 23 
A1I0Z C19 C19 C  0 1 Y N N N N N -17.275 -21.793 2.550  -3.324 -1.677 1.006  C19 A1I0Z 24 
A1I0Z C20 C20 C  0 1 Y N N N N N -16.220 -23.550 -1.656 0.551  -0.865 0.127  C20 A1I0Z 25 
A1I0Z C21 C21 C  0 1 Y N N N N N -17.029 -24.521 -2.217 1.815  -1.414 0.080  C21 A1I0Z 26 
A1I0Z H1  H1  H  0 1 N N N N N N -20.021 -23.083 -1.618 3.592  1.366  -0.686 H1  A1I0Z 27 
A1I0Z H2  H2  H  0 1 N N N N N N -18.572 -21.391 -0.608 1.339  2.350  -0.623 H2  A1I0Z 28 
A1I0Z H3  H3  H  0 1 N N N N N N -12.983 -17.414 2.103  -6.378 2.262  -0.397 H3  A1I0Z 29 
A1I0Z H4  H4  H  0 1 N N N N N N -11.809 -20.542 -0.558 -3.005 4.514  0.928  H4  A1I0Z 30 
A1I0Z H5  H5  H  0 1 N N N N N N -11.233 -18.603 0.803  -5.414 4.354  0.535  H5  A1I0Z 31 
A1I0Z H6  H6  H  0 1 N N N N N N -15.304 -18.142 2.010  -4.946 0.377  -0.903 H6  A1I0Z 32 
A1I0Z H7  H7  H  0 1 N N N N N N -18.821 -25.938 -3.490 4.310  -2.108 -0.455 H7  A1I0Z 33 
A1I0Z H8  H8  H  0 1 N N N N N N -20.487 -27.524 -3.566 6.785  -1.823 0.502  H8  A1I0Z 34 
A1I0Z H9  H9  H  0 1 N N N N N N -22.118 -27.039 -2.990 6.800  -1.273 -1.191 H9  A1I0Z 35 
A1I0Z H11 H11 H  0 1 N N N N N N -17.607 -19.029 0.806  -1.776 -1.090 -1.788 H11 A1I0Z 36 
A1I0Z H12 H12 H  0 1 N N N N N N -19.830 -19.763 1.684  -3.555 -2.825 -2.170 H12 A1I0Z 37 
A1I0Z H13 H13 H  0 1 N N N N N N -21.013 -21.262 3.239  -5.018 -4.457 -1.050 H13 A1I0Z 38 
A1I0Z H14 H14 H  0 1 N N N N N N -19.816 -23.091 4.343  -5.397 -4.311 1.378  H14 A1I0Z 39 
A1I0Z H15 H15 H  0 1 N N N N N N -17.424 -23.431 3.909  -4.315 -2.535 2.693  H15 A1I0Z 40 
A1I0Z H16 H16 H  0 1 N N N N N N -16.223 -21.948 2.360  -2.849 -0.898 1.584  H16 A1I0Z 41 
A1I0Z H17 H17 H  0 1 N N N N N N -15.148 -23.676 -1.692 -0.301 -1.488 0.355  H17 A1I0Z 42 
A1I0Z H18 H18 H  0 1 N N N N N N -16.585 -25.399 -2.662 1.953  -2.467 0.275  H18 A1I0Z 43 
A1I0Z CL1 CL1 CL 0 0 N Y N N N N -21.528 -25.682 -5.264 7.876  0.299  0.264  CL1 A1I0Z 44 
# 
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 
A1I0Z C2  C1  SING N N 1  
A1I0Z N1  C1  SING N N 2  
A1I0Z N1  C3  SING N N 3  
A1I0Z C1  O1  DOUB N N 4  
A1I0Z C21 C3  DOUB Y N 5  
A1I0Z C21 C20 SING Y N 6  
A1I0Z C3  C4  SING Y N 7  
A1I0Z C20 C6  DOUB Y N 8  
A1I0Z C4  C5  DOUB Y N 9  
A1I0Z C5  C6  SING Y N 10 
A1I0Z C6  C7  SING N N 11 
A1I0Z N2  C7  SING Y N 12 
A1I0Z N2  C8  DOUB Y N 13 
A1I0Z C7  C13 DOUB Y N 14 
A1I0Z C8  C9  SING Y N 15 
A1I0Z C8  N3  SING Y N 16 
A1I0Z C9  C10 DOUB Y N 17 
A1I0Z C13 N3  SING Y N 18 
A1I0Z C13 N4  SING N N 19 
A1I0Z N3  C12 SING Y N 20 
A1I0Z C10 C11 SING Y N 21 
A1I0Z N4  C14 SING N N 22 
A1I0Z C12 C11 DOUB Y N 23 
A1I0Z C14 C15 DOUB Y N 24 
A1I0Z C14 C19 SING Y N 25 
A1I0Z C15 C16 SING Y N 26 
A1I0Z C19 C18 DOUB Y N 27 
A1I0Z C16 C17 DOUB Y N 28 
A1I0Z C18 C17 SING Y N 29 
A1I0Z C4  H1  SING N N 30 
A1I0Z C5  H2  SING N N 31 
A1I0Z C11 H3  SING N N 32 
A1I0Z C9  H4  SING N N 33 
A1I0Z C10 H5  SING N N 34 
A1I0Z C12 H6  SING N N 35 
A1I0Z N1  H7  SING N N 36 
A1I0Z C2  H8  SING N N 37 
A1I0Z C2  H9  SING N N 38 
A1I0Z N4  H11 SING N N 39 
A1I0Z C15 H12 SING N N 40 
A1I0Z C16 H13 SING N N 41 
A1I0Z C17 H14 SING N N 42 
A1I0Z C18 H15 SING N N 43 
A1I0Z C19 H16 SING N N 44 
A1I0Z C20 H17 SING N N 45 
A1I0Z C21 H18 SING N N 46 
A1I0Z C2  CL1 SING N N 47 
# 
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 
A1I0Z InChI            InChI                1.06  "InChI=1S/C21H17ClN4O/c22-14-19(27)23-17-11-9-15(10-12-17)20-21(24-16-6-2-1-3-7-16)26-13-5-4-8-18(26)25-20/h1-13,24H,14H2,(H,23,27)" 
A1I0Z InChIKey         InChI                1.06  PWYSGULZGRXNHM-UHFFFAOYSA-N                                                                                                          
A1I0Z SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2Nc4ccccc4"                                                                                          
A1I0Z SMILES           CACTVS               3.385 "ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2Nc4ccccc4"                                                                                          
A1I0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl"                                                                                      
A1I0Z SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I0Z 
_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-phenylazanylimidazo[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 
A1I0Z "Create component" 2025-01-31 PDBE 
A1I0Z "Initial release"  2025-07-30 RCSB 
# 
