data_A1IUK
# 
_chem_comp.id                                    A1IUK 
_chem_comp.name                                  "1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-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                               "C23 H19 F4 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        485.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUK 
_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        9HBO 
_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 
A1IUK C3  C1  C 0 1 Y N N N N N 20.325 -36.108 34.879 3.676   -0.236 2.198  C3  A1IUK 1  
A1IUK C4  C2  C 0 1 N N N N N N 20.890 -34.012 32.049 6.505   1.331  0.592  C4  A1IUK 2  
A1IUK C5  C3  C 0 1 Y N N N N N 22.698 -36.773 35.758 2.306   -1.369 0.327  C5  A1IUK 3  
A1IUK C6  C4  C 0 1 Y N N N N N 22.894 -36.286 37.046 1.011   -0.875 0.425  C6  A1IUK 4  
A1IUK C7  C5  C 0 1 Y N N N N N 23.833 -36.847 37.906 -0.055  -1.624 -0.073 C7  A1IUK 5  
A1IUK C8  C6  C 0 1 Y N N N N N 24.534 -37.951 37.445 0.185   -2.867 -0.667 C8  A1IUK 6  
A1IUK C9  C7  C 0 1 Y N N N N N 24.378 -38.470 36.186 1.477   -3.352 -0.761 C9  A1IUK 7  
A1IUK C10 C8  C 0 1 Y N N N N N 23.469 -37.854 35.364 2.536   -2.611 -0.268 C10 A1IUK 8  
A1IUK C11 C9  C 0 1 Y N N N N N 24.019 -36.288 39.253 -1.435  -1.105 0.027  C11 A1IUK 9  
A1IUK C12 C10 C 0 1 Y N N N N N 23.424 -35.699 41.230 -3.566  -0.988 0.409  C12 A1IUK 10 
A1IUK O   O1  O 0 1 N N N N N N 22.709 -34.197 44.988 -7.102  1.932  0.137  O   A1IUK 11 
A1IUK N1  N1  N 0 1 Y N N N N N 20.893 -34.895 33.237 5.285   0.610  0.961  N1  A1IUK 12 
A1IUK C20 C11 C 0 1 N N N N N N 23.816 -34.343 44.483 -6.822  0.796  0.457  C20 A1IUK 13 
A1IUK C21 C12 C 0 1 N N N N N N 25.017 -33.784 45.169 -7.896  -0.127 0.971  C21 A1IUK 14 
A1IUK C22 C13 C 0 1 N N N N N N 24.571 -32.920 46.318 -9.237  0.610  0.990  C22 A1IUK 15 
A1IUK N3  N2  N 0 1 N N N N N N 23.982 -34.974 43.302 -5.551  0.360  0.353  N3  A1IUK 16 
A1IUK C13 C14 C 0 1 N N N N N N 22.844 -35.441 42.528 -5.048  -0.975 0.695  C13 A1IUK 17 
A1IUK C14 C15 C 0 1 N N N N N N 25.242 -35.283 42.630 -4.393  1.125  -0.125 C14 A1IUK 18 
A1IUK C15 C16 C 0 1 Y N N N N N 24.792 -35.697 41.258 -3.194  0.216  -0.060 C15 A1IUK 19 
A1IUK N2  N3  N 0 1 Y N N N N N 22.958 -36.030 39.993 -2.480  -1.776 0.456  N2  A1IUK 20 
A1IUK N4  N4  N 0 1 Y N N N N N 25.192 -36.068 39.966 -1.843  0.157  -0.304 N4  A1IUK 21 
A1IUK C16 C17 C 0 1 Y N N N N N 26.565 -36.120 39.502 -1.042  1.187  -0.797 C16 A1IUK 22 
A1IUK N6  N5  N 0 1 Y N N N N N 26.790 -35.718 38.251 -0.191  0.963  -1.791 N6  A1IUK 23 
A1IUK C19 C18 C 0 1 Y N N N N N 28.079 -35.614 37.912 0.568   1.933  -2.259 C19 A1IUK 24 
A1IUK N5  N6  N 0 1 Y N N N N N 29.143 -35.875 38.662 0.516   3.155  -1.767 N5  A1IUK 25 
A1IUK C18 C19 C 0 1 Y N N N N N 28.868 -36.297 39.893 -0.308  3.455  -0.775 C18 A1IUK 26 
A1IUK C17 C20 C 0 1 Y N N N N N 27.587 -36.446 40.382 -1.127  2.469  -0.256 C17 A1IUK 27 
A1IUK F2  F1  F 0 1 N N N N N N 25.402 -38.563 38.276 -0.845  -3.595 -1.150 F2  A1IUK 28 
A1IUK F3  F2  F 0 1 N N N N N N 23.357 -38.299 34.095 3.795   -3.090 -0.362 F3  A1IUK 29 
A1IUK C2  C21 C 0 1 Y N N N N N 21.728 -36.101 34.856 3.446   -0.573 0.850  C2  A1IUK 30 
A1IUK N   N7  N 0 1 Y N N N N N 19.803 -35.384 33.906 4.773   0.473  2.257  N   A1IUK 31 
A1IUK F1  F3  F 0 1 N N N N N N 20.039 -34.459 31.104 6.369   1.845  -0.703 F1  A1IUK 32 
A1IUK F   F4  F 0 1 N N N N N N 20.496 -32.787 32.450 6.716   2.382  1.491  F   A1IUK 33 
A1IUK C1  C22 C 0 1 Y N N N N N 22.057 -35.299 33.791 4.460   -0.037 0.112  C1  A1IUK 34 
A1IUK C   C23 C 0 1 N N N N N N 23.401 -34.839 33.354 4.628   -0.146 -1.382 C   A1IUK 35 
A1IUK H1  H1  H 0 1 N N N N N N 19.738 -36.645 35.610 3.053   -0.510 3.036  H1  A1IUK 36 
A1IUK H2  H2  H 0 1 N N N N N N 21.913 -33.969 31.648 7.355   0.649  0.624  H2  A1IUK 37 
A1IUK H3  H3  H 0 1 N N N N N N 22.302 -35.450 37.388 0.830   0.085  0.885  H3  A1IUK 38 
A1IUK H4  H4  H 0 1 N N N N N N 24.946 -39.327 35.856 1.659   -4.312 -1.220 H4  A1IUK 39 
A1IUK H5  H5  H 0 1 N N N N N N 25.641 -34.607 45.548 -7.969  -0.998 0.319  H5  A1IUK 40 
A1IUK H6  H6  H 0 1 N N N N N N 25.599 -33.179 44.458 -7.645  -0.450 1.982  H6  A1IUK 41 
A1IUK H7  H7  H 0 1 N N N N N N 25.452 -32.504 46.829 -10.014 -0.059 1.361  H7  A1IUK 42 
A1IUK H8  H8  H 0 1 N N N N N N 23.946 -32.098 45.938 -9.164  1.480  1.641  H8  A1IUK 43 
A1IUK H9  H9  H 0 1 N N N N N N 23.988 -33.526 47.027 -9.488  0.932  -0.021 H9  A1IUK 44 
A1IUK H10 H10 H 0 1 N N N N N N 22.063 -34.669 42.467 -5.548  -1.727 0.084  H10 A1IUK 45 
A1IUK H11 H11 H 0 1 N N N N N N 22.419 -36.358 42.962 -5.223  -1.178 1.751  H11 A1IUK 46 
A1IUK H12 H12 H 0 1 N N N N N N 25.772 -36.103 43.138 -4.560  1.445  -1.154 H12 A1IUK 47 
A1IUK H13 H13 H 0 1 N N N N N N 25.894 -34.398 42.583 -4.236  1.995  0.512  H13 A1IUK 48 
A1IUK H14 H14 H 0 1 N N N N N N 28.279 -35.277 36.906 1.251   1.721  -3.069 H14 A1IUK 49 
A1IUK H15 H15 H 0 1 N N N N N N 29.694 -36.536 40.546 -0.342  4.459  -0.378 H15 A1IUK 50 
A1IUK H16 H16 H 0 1 N N N N N N 27.392 -36.794 41.386 -1.812  2.686  0.550  H16 A1IUK 51 
A1IUK H17 H17 H 0 1 N N N N N N 23.665 -33.915 33.889 5.215   -1.033 -1.617 H17 A1IUK 52 
A1IUK H18 H18 H 0 1 N N N N N N 24.145 -35.617 33.578 3.648   -0.222 -1.853 H18 A1IUK 53 
A1IUK H19 H19 H 0 1 N N N N N N 23.388 -34.645 32.271 5.142   0.740  -1.755 H19 A1IUK 54 
# 
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 
A1IUK F1  C4  SING N N 1  
A1IUK C4  F   SING N N 2  
A1IUK C4  N1  SING N N 3  
A1IUK N1  C1  SING Y N 4  
A1IUK N1  N   SING Y N 5  
A1IUK C   C1  SING N N 6  
A1IUK C1  C2  DOUB Y N 7  
A1IUK N   C3  DOUB Y N 8  
A1IUK F3  C10 SING N N 9  
A1IUK C2  C3  SING Y N 10 
A1IUK C2  C5  SING N N 11 
A1IUK C10 C5  DOUB Y N 12 
A1IUK C10 C9  SING Y N 13 
A1IUK C5  C6  SING Y N 14 
A1IUK C9  C8  DOUB Y N 15 
A1IUK C6  C7  DOUB Y N 16 
A1IUK C8  C7  SING Y N 17 
A1IUK C8  F2  SING N N 18 
A1IUK C7  C11 SING N N 19 
A1IUK C19 N6  DOUB Y N 20 
A1IUK C19 N5  SING Y N 21 
A1IUK N6  C16 SING Y N 22 
A1IUK N5  C18 DOUB Y N 23 
A1IUK C11 N4  SING Y N 24 
A1IUK C11 N2  DOUB Y N 25 
A1IUK C16 N4  SING N N 26 
A1IUK C16 C17 DOUB Y N 27 
A1IUK C18 C17 SING Y N 28 
A1IUK N4  C15 SING Y N 29 
A1IUK N2  C12 SING Y N 30 
A1IUK C12 C15 DOUB Y N 31 
A1IUK C12 C13 SING N N 32 
A1IUK C15 C14 SING N N 33 
A1IUK C13 N3  SING N N 34 
A1IUK C14 N3  SING N N 35 
A1IUK N3  C20 SING N N 36 
A1IUK C20 O   DOUB N N 37 
A1IUK C20 C21 SING N N 38 
A1IUK C21 C22 SING N N 39 
A1IUK C3  H1  SING N N 40 
A1IUK C4  H2  SING N N 41 
A1IUK C6  H3  SING N N 42 
A1IUK C9  H4  SING N N 43 
A1IUK C21 H5  SING N N 44 
A1IUK C21 H6  SING N N 45 
A1IUK C22 H7  SING N N 46 
A1IUK C22 H8  SING N N 47 
A1IUK C22 H9  SING N N 48 
A1IUK C13 H10 SING N N 49 
A1IUK C13 H11 SING N N 50 
A1IUK C14 H12 SING N N 51 
A1IUK C14 H13 SING N N 52 
A1IUK C19 H14 SING N N 53 
A1IUK C18 H15 SING N N 54 
A1IUK C17 H16 SING N N 55 
A1IUK C   H17 SING N N 56 
A1IUK C   H18 SING N N 57 
A1IUK C   H19 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 
A1IUK InChI            InChI                1.06  "InChI=1S/C23H19F4N7O/c1-3-21(35)32-9-18-19(10-32)33(20-4-5-28-11-29-20)22(31-18)14-6-13(16(24)7-17(14)25)15-8-30-34(12(15)2)23(26)27/h4-8,11,23H,3,9-10H2,1-2H3" 
A1IUK InChIKey         InChI                1.06  CSKGLPHEWSYGAQ-UHFFFAOYSA-N                                                                                                                                       
A1IUK SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C"                                                                                                    
A1IUK SMILES           CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C"                                                                                                    
A1IUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cnn(c4C)C(F)F)c5ccncn5)C1"                                                                                                  
A1IUK SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cnn(c4C)C(F)F)c5ccncn5)C1"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IUK 
_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-[bis(fluoranyl)methyl]-5-methyl-pyrazol-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 
A1IUK "Create component" 2024-11-20 PDBE 
A1IUK "Modify PCM"       2024-11-20 PDBE 
A1IUK "Initial release"  2025-02-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IUK 
_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               C22 
_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      ? 
# 
