data_A1IZ9
# 
_chem_comp.id                                    A1IZ9 
_chem_comp.name                                  "1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-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 H18 F2 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-28 
_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                        432.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZ9 
_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        9GC6 
_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 
A1IZ9 C1  C1  C 0 1 Y N N N N N 17.609 -21.163 16.415 -6.284 -2.279 -0.748 C1  A1IZ9 1  
A1IZ9 C2  C2  C 0 1 Y N N N N N 17.668 -19.947 17.070 -6.427 -3.042 0.396  C2  A1IZ9 2  
A1IZ9 C3  C3  C 0 1 Y N N N N N 17.489 -19.883 18.434 -5.554 -2.879 1.457  C3  A1IZ9 3  
A1IZ9 C7  C4  C 0 1 Y N N N N N 15.961 -23.846 20.035 -1.953 -0.584 0.133  C7  A1IZ9 4  
A1IZ9 C8  C5  C 0 1 Y N N N N N 15.960 -24.930 20.914 -0.958 0.386  0.038  C8  A1IZ9 5  
A1IZ9 C9  C6  C 0 1 Y N N N N N 18.158 -25.391 20.497 -2.524 2.088  -0.024 C9  A1IZ9 6  
A1IZ9 C10 C7  C 0 1 Y N N N N N 18.222 -24.354 19.612 -3.571 1.188  0.057  C10 A1IZ9 7  
A1IZ9 C11 C8  C 0 1 Y N N N N N 14.694 -25.326 21.553 0.463  -0.022 0.021  C11 A1IZ9 8  
A1IZ9 C12 C9  C 0 1 Y N N N N N 12.644 -25.966 21.777 2.249  -1.247 -0.028 C12 A1IZ9 9  
A1IZ9 C13 C10 C 0 1 N N N N N N 11.213 -26.375 21.835 3.452  -2.157 -0.062 C13 A1IZ9 10 
A1IZ9 C14 C11 C 0 1 N N N N N N 12.235 -26.678 23.993 4.168  0.078  0.015  C14 A1IZ9 11 
A1IZ9 C15 C12 C 0 1 Y N N N N N 13.210 -26.115 23.012 2.662  0.033  0.015  C15 A1IZ9 12 
A1IZ9 C16 C13 C 0 1 Y N N N N N 15.446 -25.642 23.976 1.503  2.214  0.090  C16 A1IZ9 13 
A1IZ9 C19 C14 C 0 1 Y N N N N N 16.955 -24.464 25.155 0.797  4.157  1.098  C19 A1IZ9 14 
A1IZ9 C20 C15 C 0 1 N N N N N N 9.924  -27.439 23.693 5.932  -1.719 -0.050 C20 A1IZ9 15 
A1IZ9 C21 C16 C 0 1 N N N N N N 8.737  -27.573 22.755 6.252  -3.191 -0.101 C21 A1IZ9 16 
A1IZ9 C22 C17 C 0 1 N N N N N N 7.440  -27.375 23.455 7.770  -3.383 -0.109 C22 A1IZ9 17 
A1IZ9 O   O1  O 0 1 N N N N N N 9.863  -27.822 24.853 6.830  -0.904 -0.023 O   A1IZ9 18 
A1IZ9 N2  N1  N 0 1 N N N N N N 11.035 -26.863 23.197 4.649  -1.308 -0.034 N2  A1IZ9 19 
A1IZ9 N1  N2  N 0 1 Y N N N N N 13.566 -25.474 20.878 0.908  -1.257 -0.026 N1  A1IZ9 20 
A1IZ9 N3  N3  N 0 1 Y N N N N N 14.523 -25.689 22.875 1.539  0.821  0.045  N3  A1IZ9 21 
A1IZ9 N5  N4  N 0 1 Y N N N N N 16.221 -24.561 24.045 0.829  2.841  1.048  N5  A1IZ9 22 
A1IZ9 N4  N5  N 0 1 Y N N N N N 17.017 -25.322 26.168 1.423  4.902  0.209  N4  A1IZ9 23 
A1IZ9 C18 C18 C 0 1 Y N N N N N 16.241 -26.400 26.039 2.116  4.350  -0.776 C18 A1IZ9 24 
A1IZ9 C17 C19 C 0 1 Y N N N N N 15.424 -26.626 24.952 2.177  2.972  -0.867 C17 A1IZ9 25 
A1IZ9 N   N6  N 0 1 Y N N N N N 17.043 -25.682 21.169 -1.273 1.675  -0.036 N   A1IZ9 26 
A1IZ9 F1  F1  F 0 1 N N N N N N 19.399 -24.105 18.991 -4.849 1.625  0.069  F1  A1IZ9 27 
A1IZ9 C6  C20 C 0 1 Y N N N N N 17.140 -23.521 19.363 -3.289 -0.182 0.143  C6  A1IZ9 28 
A1IZ9 C5  C21 C 0 1 Y N N N N N 17.212 -22.280 18.535 -4.384 -1.180 0.231  C5  A1IZ9 29 
A1IZ9 C   C22 C 0 1 Y N N N N N 17.396 -22.298 17.160 -5.266 -1.347 -0.837 C   A1IZ9 30 
A1IZ9 F   F2  F 0 1 N N N N N N 17.443 -23.493 16.534 -5.127 -0.602 -1.955 F   A1IZ9 31 
A1IZ9 C4  C23 C 0 1 Y N N N N N 17.244 -21.035 19.163 -4.534 -1.953 1.380  C4  A1IZ9 32 
A1IZ9 H1  H1  H 0 1 N N N N N N 17.728 -21.220 15.343 -6.966 -2.414 -1.574 H1  A1IZ9 33 
A1IZ9 H2  H2  H 0 1 N N N N N N 17.855 -19.043 16.509 -7.224 -3.769 0.462  H2  A1IZ9 34 
A1IZ9 H3  H3  H 0 1 N N N N N N 17.540 -18.929 18.938 -5.671 -3.478 2.348  H3  A1IZ9 35 
A1IZ9 H4  H4  H 0 1 N N N N N N 15.063 -23.267 19.877 -1.695 -1.631 0.193  H4  A1IZ9 36 
A1IZ9 H5  H5  H 0 1 N N N N N N 19.038 -25.995 20.658 -2.735 3.145  -0.086 H5  A1IZ9 37 
A1IZ9 H8  H8  H 0 1 N N N N N N 17.573 -23.582 25.241 0.241  4.639  1.888  H8  A1IZ9 38 
A1IZ9 H9  H9  H 0 1 N N N N N N 8.749  -28.579 22.310 5.828  -3.685 0.773  H9  A1IZ9 39 
A1IZ9 H10 H10 H 0 1 N N N N N N 8.828  -26.819 21.959 5.826  -3.624 -1.006 H10 A1IZ9 40 
A1IZ9 H11 H11 H 0 1 N N N N N N 6.615  -27.482 22.736 8.001  -4.448 -0.146 H11 A1IZ9 41 
A1IZ9 H12 H12 H 0 1 N N N N N N 7.333  -28.128 24.249 8.194  -2.889 -0.983 H12 A1IZ9 42 
A1IZ9 H13 H13 H 0 1 N N N N N N 7.413  -26.369 23.898 8.196  -2.950 0.796  H13 A1IZ9 43 
A1IZ9 H14 H14 H 0 1 N N N N N N 16.254 -27.136 26.830 2.626  4.969  -1.500 H14 A1IZ9 44 
A1IZ9 H15 H15 H 0 1 N N N N N N 14.809 -27.509 24.867 2.734  2.493  -1.659 H15 A1IZ9 45 
A1IZ9 H16 H16 H 0 1 N N N N N N 17.076 -20.969 20.228 -3.854 -1.827 2.210  H16 A1IZ9 46 
A1IZ9 H6  H6  H 0 1 N N N N N N 10.554 -25.517 21.639 3.444  -2.813 0.809  H6  A1IZ9 47 
A1IZ9 H7  H7  H 0 1 N N N N N N 11.005 -27.171 21.105 3.441  -2.751 -0.975 H7  A1IZ9 48 
A1IZ9 H17 H17 H 0 1 N N N N N N 12.592 -27.637 24.398 4.522  0.623  -0.860 H17 A1IZ9 49 
A1IZ9 H18 H18 H 0 1 N N N N N N 12.056 -25.975 24.819 4.524  0.564  0.923  H18 A1IZ9 50 
# 
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 
A1IZ9 C1  C2  DOUB Y N 1  
A1IZ9 C1  C   SING Y N 2  
A1IZ9 F   C   SING N N 3  
A1IZ9 C2  C3  SING Y N 4  
A1IZ9 C   C5  DOUB Y N 5  
A1IZ9 C3  C4  DOUB Y N 6  
A1IZ9 C5  C4  SING Y N 7  
A1IZ9 C5  C6  SING N N 8  
A1IZ9 F1  C10 SING N N 9  
A1IZ9 C6  C10 DOUB Y N 10 
A1IZ9 C6  C7  SING Y N 11 
A1IZ9 C10 C9  SING Y N 12 
A1IZ9 C7  C8  DOUB Y N 13 
A1IZ9 C9  N   DOUB Y N 14 
A1IZ9 N1  C11 DOUB Y N 15 
A1IZ9 N1  C12 SING Y N 16 
A1IZ9 C8  N   SING Y N 17 
A1IZ9 C8  C11 SING N N 18 
A1IZ9 C11 N3  SING Y N 19 
A1IZ9 C12 C13 SING N N 20 
A1IZ9 C12 C15 DOUB Y N 21 
A1IZ9 C13 N2  SING N N 22 
A1IZ9 C21 C22 SING N N 23 
A1IZ9 C21 C20 SING N N 24 
A1IZ9 N3  C15 SING Y N 25 
A1IZ9 N3  C16 SING N N 26 
A1IZ9 C15 C14 SING N N 27 
A1IZ9 N2  C20 SING N N 28 
A1IZ9 N2  C14 SING N N 29 
A1IZ9 C20 O   DOUB N N 30 
A1IZ9 C16 N5  DOUB Y N 31 
A1IZ9 C16 C17 SING Y N 32 
A1IZ9 N5  C19 SING Y N 33 
A1IZ9 C17 C18 DOUB Y N 34 
A1IZ9 C19 N4  DOUB Y N 35 
A1IZ9 C18 N4  SING Y N 36 
A1IZ9 C1  H1  SING N N 37 
A1IZ9 C2  H2  SING N N 38 
A1IZ9 C3  H3  SING N N 39 
A1IZ9 C7  H4  SING N N 40 
A1IZ9 C9  H5  SING N N 41 
A1IZ9 C19 H8  SING N N 42 
A1IZ9 C21 H9  SING N N 43 
A1IZ9 C21 H10 SING N N 44 
A1IZ9 C22 H11 SING N N 45 
A1IZ9 C22 H12 SING N N 46 
A1IZ9 C22 H13 SING N N 47 
A1IZ9 C18 H14 SING N N 48 
A1IZ9 C17 H15 SING N N 49 
A1IZ9 C4  H16 SING N N 50 
A1IZ9 C13 H6  SING N N 51 
A1IZ9 C13 H7  SING N N 52 
A1IZ9 C14 H17 SING N N 53 
A1IZ9 C14 H18 SING N N 54 
# 
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 
A1IZ9 InChI            InChI                1.06  "InChI=1S/C23H18F2N6O/c1-2-22(32)30-11-19-20(12-30)31(21-7-8-26-13-28-21)23(29-19)18-9-15(17(25)10-27-18)14-5-3-4-6-16(14)24/h3-10,13H,2,11-12H2,1H3" 
A1IZ9 InChIKey         InChI                1.06  PGZOHCVGSDIBJR-UHFFFAOYSA-N                                                                                                                           
A1IZ9 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cn4)c5ccccc5F"                                                                                               
A1IZ9 SMILES           CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cn4)c5ccccc5F"                                                                                               
A1IZ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cn3)F)c4ccccc4F)c5ccncn5)C1"                                                                                             
A1IZ9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cn3)F)c4ccccc4F)c5ccncn5)C1"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IZ9 
_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-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-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 
A1IZ9 "Create component" 2025-01-28 PDBE 
A1IZ9 "Modify PCM"       2025-01-28 PDBE 
A1IZ9 "Initial release"  2025-02-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IZ9 
_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      ? 
# 
