data_A1IZ8
# 
_chem_comp.id                                    A1IZ8 
_chem_comp.name                                  "1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H18 F2 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-28 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        472.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZ8 
_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        9GC5 
_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 
A1IZ8 C1  C1  C 0 1 Y N N N N N -8.046  6.008  -13.019 1.930  -3.028 -0.895 C1  A1IZ8 1  
A1IZ8 C2  C2  C 0 1 Y N N N N N -8.273  7.196  -12.373 0.608  -2.635 -0.805 C2  A1IZ8 2  
A1IZ8 C3  C3  C 0 1 Y N N N N N -7.541  8.352  -12.615 0.269  -1.462 -0.122 C3  A1IZ8 3  
A1IZ8 C7  C4  C 0 1 Y N N N N N -5.285  7.414  -16.550 3.706  -0.128 2.385  C7  A1IZ8 4  
A1IZ8 C8  C5  C 0 1 Y N N N N N -4.225  7.364  -17.445 4.706  0.626  2.975  C8  A1IZ8 5  
A1IZ8 C9  C6  C 0 1 Y N N N N N -2.984  6.904  -17.041 5.672  1.238  2.203  C9  A1IZ8 6  
A1IZ8 C10 C7  C 0 1 Y N N N N N -2.830  6.528  -15.722 5.651  1.102  0.823  C10 A1IZ8 7  
A1IZ8 C11 C8  C 0 1 Y N N N N N -2.381  5.241  -14.026 5.938  1.114  -1.339 C11 A1IZ8 8  
A1IZ8 C12 C9  C 0 1 Y N N N N N -3.876  6.525  -14.815 4.645  0.341  0.211  C12 A1IZ8 9  
A1IZ8 C13 C10 C 0 1 Y N N N N N -7.836  9.618  -11.924 -1.144 -1.042 -0.026 C13 A1IZ8 10 
A1IZ8 C14 C11 C 0 1 Y N N N N N -8.329  11.694 -11.633 -3.288 -1.092 0.294  C14 A1IZ8 11 
A1IZ8 C15 C12 C 0 1 N N N N N N -8.630  13.154 -11.549 -4.774 -1.196 0.531  C15 A1IZ8 12 
A1IZ8 C16 C13 C 0 1 N N N N N N -8.607  12.171 -9.342  -4.238 1.001  -0.098 C16 A1IZ8 13 
A1IZ8 C19 C14 C 0 1 Y N N N N N -8.556  9.026  -8.302  -1.065 2.556  -0.016 C19 A1IZ8 14 
A1IZ8 C20 C15 C 0 1 Y N N N N N -8.227  8.149  -7.291  -0.303 3.632  -0.432 C20 A1IZ8 15 
A1IZ8 C21 C16 C 0 1 Y N N N N N -6.661  7.183  -8.577  0.719  2.291  -1.996 C21 A1IZ8 16 
A1IZ8 C22 C17 C 0 1 N N N N N N -9.517  14.423 -9.587  -6.655 0.472  0.378  C22 A1IZ8 17 
A1IZ8 C24 C18 C 0 1 N N N N N N -9.277  16.878 -9.661  -9.066 0.090  0.816  C24 A1IZ8 18 
A1IZ8 O1  O1  O 0 1 N N N N N N -9.881  14.436 -8.422  -7.000 1.611  0.140  O1  A1IZ8 19 
A1IZ8 C23 C19 C 0 1 N N N N N N -9.590  15.661 -10.440 -7.679 -0.556 0.782  C23 A1IZ8 20 
A1IZ8 N2  N1  N 0 1 N N N N N N -8.956  13.333 -10.139 -5.356 0.128  0.280  N2  A1IZ8 21 
A1IZ8 C17 C20 C 0 1 Y N N N N N -8.313  11.146 -10.383 -2.984 0.167  -0.066 C17 A1IZ8 22 
A1IZ8 N1  N2  N 0 1 Y N N N N N -8.060  10.740 -12.583 -2.154 -1.811 0.314  N1  A1IZ8 23 
A1IZ8 N3  N3  N 0 1 Y N N N N N -8.035  9.798  -10.570 -1.625 0.215  -0.270 N3  A1IZ8 24 
A1IZ8 C18 C21 C 0 1 Y N N N N N -7.852  8.861  -9.489  -0.881 1.330  -0.653 C18 A1IZ8 25 
A1IZ8 N5  N4  N 0 1 Y N N N N N -6.889  7.951  -9.645  0.014  1.240  -1.631 N5  A1IZ8 26 
A1IZ8 N4  N5  N 0 1 Y N N N N N -7.282  7.213  -7.404  0.566  3.466  -1.418 N4  A1IZ8 27 
A1IZ8 F1  F1  F 0 1 N N N N N N -9.281  7.241  -11.470 -0.359 -3.385 -1.379 F1  A1IZ8 28 
A1IZ8 C4  C22 C 0 1 Y N N N N N -6.560  8.290  -13.610 1.268  -0.691 0.468  C4  A1IZ8 29 
A1IZ8 C5  C23 C 0 1 Y N N N N N -6.293  7.099  -14.288 2.597  -1.092 0.375  C5  A1IZ8 30 
A1IZ8 C   C24 C 0 1 Y N N N N N -7.052  5.984  -13.962 2.924  -2.268 -0.306 C   A1IZ8 31 
A1IZ8 F   F2  F 0 1 N N N N N N -6.774  4.817  -14.571 4.214  -2.658 -0.398 F   A1IZ8 32 
A1IZ8 C6  C25 C 0 1 Y N N N N N -5.128  7.025  -15.223 3.664  -0.279 1.005  C6  A1IZ8 33 
A1IZ8 N   N6  N 0 1 Y N N N N N -3.561  5.672  -13.768 4.881  0.389  -1.126 N   A1IZ8 34 
A1IZ8 O   O2  O 0 1 Y N N N N N -1.844  5.712  -15.226 6.434  1.565  -0.176 O   A1IZ8 35 
A1IZ8 H1  H1  H 0 1 N N N N N N -8.627  5.126  -12.794 2.187  -3.934 -1.424 H1  A1IZ8 36 
A1IZ8 H2  H2  H 0 1 N N N N N N -6.250  7.761  -16.890 2.958  -0.606 3.001  H2  A1IZ8 37 
A1IZ8 H3  H3  H 0 1 N N N N N N -4.370  7.687  -18.465 4.729  0.737  4.049  H3  A1IZ8 38 
A1IZ8 H4  H4  H 0 1 N N N N N N -2.161  6.841  -17.737 6.447  1.825  2.675  H4  A1IZ8 39 
A1IZ8 H5  H5  H 0 1 N N N N N N -1.847  4.570  -13.370 6.357  1.323  -2.312 H5  A1IZ8 40 
A1IZ8 H10 H10 H 0 1 N N N N N N -9.310  9.790  -8.180  -1.781 2.662  0.785  H10 A1IZ8 41 
A1IZ8 H11 H11 H 0 1 N N N N N N -8.763  8.223  -6.356  -0.415 4.597  0.041  H11 A1IZ8 42 
A1IZ8 H12 H12 H 0 1 N N N N N N -5.876  6.448  -8.680  1.437  2.190  -2.797 H12 A1IZ8 43 
A1IZ8 H13 H13 H 0 1 N N N N N N -9.340  17.760 -10.316 -9.807 -0.654 1.109  H13 A1IZ8 44 
A1IZ8 H14 H14 H 0 1 N N N N N N -9.998  16.981 -8.837  -9.068 0.908  1.537  H14 A1IZ8 45 
A1IZ8 H15 H15 H 0 1 N N N N N N -8.260  16.799 -9.250  -9.310 0.477  -0.173 H15 A1IZ8 46 
A1IZ8 H16 H16 H 0 1 N N N N N N -10.606 15.752 -10.851 -7.677 -1.374 0.062  H16 A1IZ8 47 
A1IZ8 H17 H17 H 0 1 N N N N N N -8.868  15.569 -11.265 -7.435 -0.943 1.771  H17 A1IZ8 48 
A1IZ8 H18 H18 H 0 1 N N N N N N -5.999  9.179  -13.858 1.012  0.216  0.997  H18 A1IZ8 49 
A1IZ8 H6  H6  H 0 1 N N N N N N -7.755  13.757 -11.833 -5.208 -1.926 -0.153 H6  A1IZ8 50 
A1IZ8 H7  H7  H 0 1 N N N N N N -9.483  13.421 -12.190 -4.965 -1.495 1.562  H7  A1IZ8 51 
A1IZ8 H8  H8  H 0 1 N N N N N N -9.447  11.860 -8.703  -4.397 1.392  -1.102 H8  A1IZ8 52 
A1IZ8 H9  H9  H 0 1 N N N N N N -7.724  12.368 -8.717  -4.155 1.824  0.612  H9  A1IZ8 53 
# 
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 
A1IZ8 C8  C9  DOUB Y N 1  
A1IZ8 C8  C7  SING Y N 2  
A1IZ8 C9  C10 SING Y N 3  
A1IZ8 C7  C6  DOUB Y N 4  
A1IZ8 C10 O   SING Y N 5  
A1IZ8 C10 C12 DOUB Y N 6  
A1IZ8 O   C11 SING Y N 7  
A1IZ8 C6  C12 SING Y N 8  
A1IZ8 C6  C5  SING N N 9  
A1IZ8 C12 N   SING Y N 10 
A1IZ8 F   C   SING N N 11 
A1IZ8 C5  C   DOUB Y N 12 
A1IZ8 C5  C4  SING Y N 13 
A1IZ8 C11 N   DOUB Y N 14 
A1IZ8 C   C1  SING Y N 15 
A1IZ8 C4  C3  DOUB Y N 16 
A1IZ8 C1  C2  DOUB Y N 17 
A1IZ8 C3  C2  SING Y N 18 
A1IZ8 C3  C13 SING N N 19 
A1IZ8 N1  C13 DOUB Y N 20 
A1IZ8 N1  C14 SING Y N 21 
A1IZ8 C2  F1  SING N N 22 
A1IZ8 C13 N3  SING Y N 23 
A1IZ8 C14 C15 SING N N 24 
A1IZ8 C14 C17 DOUB Y N 25 
A1IZ8 C15 N2  SING N N 26 
A1IZ8 N3  C17 SING Y N 27 
A1IZ8 N3  C18 SING N N 28 
A1IZ8 C23 C24 SING N N 29 
A1IZ8 C23 C22 SING N N 30 
A1IZ8 C17 C16 SING N N 31 
A1IZ8 N2  C22 SING N N 32 
A1IZ8 N2  C16 SING N N 33 
A1IZ8 N5  C18 DOUB Y N 34 
A1IZ8 N5  C21 SING Y N 35 
A1IZ8 C22 O1  DOUB N N 36 
A1IZ8 C18 C19 SING Y N 37 
A1IZ8 C21 N4  DOUB Y N 38 
A1IZ8 C19 C20 DOUB Y N 39 
A1IZ8 N4  C20 SING Y N 40 
A1IZ8 C1  H1  SING N N 41 
A1IZ8 C7  H2  SING N N 42 
A1IZ8 C8  H3  SING N N 43 
A1IZ8 C9  H4  SING N N 44 
A1IZ8 C11 H5  SING N N 45 
A1IZ8 C19 H10 SING N N 46 
A1IZ8 C20 H11 SING N N 47 
A1IZ8 C21 H12 SING N N 48 
A1IZ8 C24 H13 SING N N 49 
A1IZ8 C24 H14 SING N N 50 
A1IZ8 C24 H15 SING N N 51 
A1IZ8 C23 H16 SING N N 52 
A1IZ8 C23 H17 SING N N 53 
A1IZ8 C4  H18 SING N N 54 
A1IZ8 C15 H6  SING N N 55 
A1IZ8 C15 H7  SING N N 56 
A1IZ8 C16 H8  SING N N 57 
A1IZ8 C16 H9  SING N N 58 
# 
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 
A1IZ8 InChI            InChI                1.06  "InChI=1S/C25H18F2N6O2/c1-2-23(34)32-10-19-20(11-32)33(22-6-7-28-12-29-22)25(31-19)16-8-15(17(26)9-18(16)27)14-4-3-5-21-24(14)30-13-35-21/h3-9,12-13H,2,10-11H2,1H3" 
A1IZ8 InChIKey         InChI                1.06  ZGOQCOSBGSMYAX-UHFFFAOYSA-N                                                                                                                                          
A1IZ8 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56"                                                                                                         
A1IZ8 SMILES           CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56"                                                                                                         
A1IZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cccc5c4nco5)c6ccncn6)C1"                                                                                                       
A1IZ8 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cccc5c4nco5)c6ccncn6)C1"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IZ8 
_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        "1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZ8 "Create component" 2025-01-28 PDBE 
A1IZ8 "Modify PCM"       2025-01-28 PDBE 
A1IZ8 "Initial release"  2025-02-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IZ8 
_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               C24 
_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      ? 
# 
