data_A1IZU
# 
_chem_comp.id                                    A1IZU 
_chem_comp.name                                  "6-(4-imidazo[1,2-a]pyridin-8-yl-2-methyl-phenyl)-1,5-dimethyl-pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        346.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZU 
_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        9I52 
_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 
A1IZU C4  C1  C 0 1 Y N N N N N 142.050 134.592 159.000 0.343  -0.386 -1.172 C4  A1IZU 1  
A1IZU C5  C2  C 0 1 Y N N N N N 142.826 134.150 160.070 1.106  0.145  -0.128 C5  A1IZU 2  
A1IZU C6  C3  C 0 1 Y N N N N N 142.824 132.792 160.427 0.480  0.845  0.908  C6  A1IZU 3  
A1IZU C7  C4  C 0 1 Y N N N N N 140.407 131.404 157.866 -3.110 0.663  -0.141 C7  A1IZU 4  
A1IZU C8  C5  C 0 1 N N N N N N 143.640 132.250 161.570 1.303  1.418  2.033  C8  A1IZU 5  
A1IZU C10 C6  C 0 1 N N N N N N 144.905 135.507 160.373 3.397  1.046  -0.264 C10 A1IZU 6  
A1IZU N12 N1  N 0 1 N N N N N N 145.025 136.968 162.255 5.283  -0.402 -0.098 N12 A1IZU 7  
A1IZU C13 C7  C 0 1 N N N N N N 143.778 136.625 162.710 4.454  -1.452 0.043  C13 A1IZU 8  
A1IZU C15 C8  C 0 1 N N N N N N 145.551 134.946 159.141 2.826  2.431  -0.428 C15 A1IZU 9  
A1IZU C20 C9  C 0 1 Y N N N N N 140.537 131.280 156.444 -4.008 -0.486 -0.010 C20 A1IZU 10 
A1IZU C21 C10 C 0 1 Y N N N N N 138.668 129.706 157.781 -5.063 2.060  -0.261 C21 A1IZU 11 
A1IZU C22 C11 C 0 1 Y N N N N N 138.793 129.590 156.445 -5.868 0.984  -0.133 C22 A1IZU 12 
A1IZU C24 C12 C 0 1 Y N N N N N 140.052 130.455 154.447 -5.954 -1.504 0.125  C24 A1IZU 13 
A1IZU C1  C13 C 0 1 Y N N N N N 142.024 131.920 159.695 -0.875 1.011  0.902  C1  A1IZU 14 
A1IZU C11 C14 C 0 1 N N N N N N 145.653 136.479 161.134 4.792  0.844  -0.251 C11 A1IZU 15 
A1IZU C16 C15 C 0 1 N N N N N N 141.753 135.297 162.412 2.241  -2.451 0.190  C16 A1IZU 16 
A1IZU C19 C16 C 0 1 Y N N N N N 139.474 130.613 158.490 -3.670 1.924  -0.262 C19 A1IZU 17 
A1IZU C2  C17 C 0 1 Y N N N N N 141.244 132.360 158.630 -1.642 0.481  -0.138 C2  A1IZU 18 
A1IZU C25 C18 C 0 1 Y N N N N N 141.033 131.386 154.358 -4.963 -2.418 0.204  C25 A1IZU 19 
A1IZU C3  C19 C 0 1 Y N N N N N 141.266 133.703 158.292 -1.023 -0.214 -1.179 C3  A1IZU 20 
A1IZU C9  C20 C 0 1 N N N N N N 143.654 135.136 160.800 2.570  -0.032 -0.120 C9  A1IZU 21 
A1IZU N14 N2  N 0 1 N N N N N N 143.089 135.688 161.956 3.118  -1.288 0.034  N14 A1IZU 22 
A1IZU N23 N3  N 0 1 Y N N N N N 139.725 130.376 155.785 -5.362 -0.277 -0.011 N23 A1IZU 23 
A1IZU N26 N4  N 0 1 Y N N N N N 141.340 131.906 155.594 -3.790 -1.783 0.121  N26 A1IZU 24 
A1IZU O17 O1  O 0 1 N N N N N N 143.301 137.116 163.723 4.919  -2.567 0.180  O17 A1IZU 25 
A1IZU O18 O2  O 0 1 N N N N N N 146.779 136.869 160.831 5.550  1.790  -0.379 O18 A1IZU 26 
A1IZU H1  H1  H 0 1 N N N N N N 142.062 135.636 158.723 0.824  -0.927 -1.974 H1  A1IZU 27 
A1IZU H2  H2  H 0 1 N N N N N N 144.630 131.942 161.201 1.533  2.462  1.821  H2  A1IZU 28 
A1IZU H3  H3  H 0 1 N N N N N N 143.761 133.030 162.336 0.741  1.352  2.965  H3  A1IZU 29 
A1IZU H4  H4  H 0 1 N N N N N N 143.126 131.382 162.008 2.231  0.854  2.128  H4  A1IZU 30 
A1IZU H5  H5  H 0 1 N N N N N N 145.529 137.643 162.794 6.242  -0.542 -0.089 H5  A1IZU 31 
A1IZU H6  H6  H 0 1 N N N N N N 146.546 135.397 159.010 2.789  2.925  0.543  H6  A1IZU 32 
A1IZU H7  H7  H 0 1 N N N N N N 145.653 133.856 159.245 3.457  3.006  -1.105 H7  A1IZU 33 
A1IZU H8  H8  H 0 1 N N N N N N 144.927 135.174 158.264 1.819  2.362  -0.840 H8  A1IZU 34 
A1IZU H9  H9  H 0 1 N N N N N N 137.946 129.100 158.309 -5.501 3.042  -0.355 H9  A1IZU 35 
A1IZU H10 H10 H 0 1 N N N N N N 138.176 128.894 155.896 -6.939 1.124  -0.136 H10 A1IZU 36 
A1IZU H11 H11 H 0 1 N N N N N N 139.616 129.890 153.636 -7.015 -1.704 0.161  H11 A1IZU 37 
A1IZU H12 H12 H 0 1 N N N N N N 142.008 130.873 159.961 -1.355 1.551  1.704  H12 A1IZU 38 
A1IZU H13 H13 H 0 1 N N N N N N 141.504 135.846 163.332 1.942  -2.814 -0.794 H13 A1IZU 39 
A1IZU H14 H14 H 0 1 N N N N N N 141.015 135.535 161.632 2.774  -3.239 0.721  H14 A1IZU 40 
A1IZU H15 H15 H 0 1 N N N N N N 141.737 134.216 162.614 1.355  -2.165 0.757  H15 A1IZU 41 
A1IZU H16 H16 H 0 1 N N N N N N 139.356 130.690 159.561 -3.037 2.795  -0.356 H16 A1IZU 42 
A1IZU H17 H17 H 0 1 N N N N N N 141.512 131.681 153.436 -5.096 -3.484 0.316  H17 A1IZU 43 
A1IZU H18 H18 H 0 1 N N N N N N 140.665 134.058 157.468 -1.615 -0.619 -1.987 H18 A1IZU 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 
A1IZU C25 C24 DOUB Y N 1  
A1IZU C25 N26 SING Y N 2  
A1IZU C24 N23 SING Y N 3  
A1IZU N26 C20 DOUB Y N 4  
A1IZU N23 C20 SING Y N 5  
A1IZU N23 C22 SING Y N 6  
A1IZU C20 C7  SING Y N 7  
A1IZU C22 C21 DOUB Y N 8  
A1IZU C21 C19 SING Y N 9  
A1IZU C7  C19 DOUB Y N 10 
A1IZU C7  C2  SING N N 11 
A1IZU C3  C2  DOUB Y N 12 
A1IZU C3  C4  SING Y N 13 
A1IZU C2  C1  SING Y N 14 
A1IZU C4  C5  DOUB Y N 15 
A1IZU C15 C10 SING N N 16 
A1IZU C1  C6  DOUB Y N 17 
A1IZU C5  C6  SING Y N 18 
A1IZU C5  C9  SING N N 19 
A1IZU C10 C9  DOUB N N 20 
A1IZU C10 C11 SING N N 21 
A1IZU C6  C8  SING N N 22 
A1IZU C9  N14 SING N N 23 
A1IZU O18 C11 DOUB N N 24 
A1IZU C11 N12 SING N N 25 
A1IZU N14 C16 SING N N 26 
A1IZU N14 C13 SING N N 27 
A1IZU N12 C13 SING N N 28 
A1IZU C13 O17 DOUB N N 29 
A1IZU C4  H1  SING N N 30 
A1IZU C8  H2  SING N N 31 
A1IZU C8  H3  SING N N 32 
A1IZU C8  H4  SING N N 33 
A1IZU N12 H5  SING N N 34 
A1IZU C15 H6  SING N N 35 
A1IZU C15 H7  SING N N 36 
A1IZU C15 H8  SING N N 37 
A1IZU C21 H9  SING N N 38 
A1IZU C22 H10 SING N N 39 
A1IZU C24 H11 SING N N 40 
A1IZU C1  H12 SING N N 41 
A1IZU C16 H13 SING N N 42 
A1IZU C16 H14 SING N N 43 
A1IZU C16 H15 SING N N 44 
A1IZU C19 H16 SING N N 45 
A1IZU C25 H17 SING N N 46 
A1IZU C3  H18 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 
A1IZU InChI            InChI                1.06  "InChI=1S/C20H18N4O2/c1-12-11-14(16-5-4-9-24-10-8-21-18(16)24)6-7-15(12)17-13(2)19(25)22-20(26)23(17)3/h4-11H,1-3H3,(H,22,25,26)" 
A1IZU InChIKey         InChI                1.06  XXHWLMSGTGVHDA-UHFFFAOYSA-N                                                                                                       
A1IZU SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NC(=O)C(=C1c2ccc(cc2C)c3cccn4ccnc34)C"                                                                                   
A1IZU SMILES           CACTVS               3.385 "CN1C(=O)NC(=O)C(=C1c2ccc(cc2C)c3cccn4ccnc34)C"                                                                                   
A1IZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)c3cccn4c3ncc4"                                                                                   
A1IZU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)c3cccn4c3ncc4"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IZU 
_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        "6-(4-imidazo[1,2-a]pyridin-8-yl-2-methyl-phenyl)-1,5-dimethyl-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZU "Create component" 2025-01-27 PDBE 
A1IZU "Initial release"  2025-07-16 RCSB 
# 
