data_A1IZ7
# 
_chem_comp.id                                    A1IZ7 
_chem_comp.name                                  "1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-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 Cl F 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                        464.879 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZ7 
_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        9GC4 
_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 
A1IZ7 C1  C1  C  0 1 Y N N N N N 21.083 -29.004 30.943 -6.363 -1.480 -1.713 C1  A1IZ7 1  
A1IZ7 C2  C2  C  0 1 Y N N N N N 19.919 -29.496 31.501 -6.552 -1.875 -0.397 C2  A1IZ7 2  
A1IZ7 C3  C3  C  0 1 Y N N N N N 19.987 -30.387 32.553 -5.669 -1.412 0.565  C3  A1IZ7 3  
A1IZ7 C7  C4  C  0 1 Y N N N N N 24.395 -33.345 35.048 -1.798 2.702  -0.104 C7  A1IZ7 4  
A1IZ7 C8  C5  C  0 1 Y N N N N N 24.606 -32.725 36.269 -0.539 2.141  -0.168 C8  A1IZ7 5  
A1IZ7 C9  C6  C  0 1 Y N N N N N 23.760 -31.703 36.697 -0.350 0.807  0.201  C9  A1IZ7 6  
A1IZ7 C10 C7  C  0 1 Y N N N N N 22.666 -31.354 35.915 -1.437 0.048  0.632  C10 A1IZ7 7  
A1IZ7 C11 C8  C  0 1 Y N N N N N 23.865 -31.099 38.032 0.997  0.203  0.134  C11 A1IZ7 8  
A1IZ7 C12 C9  C  0 1 Y N N N N N 23.283 -30.369 39.977 2.592  -1.262 0.036  C12 A1IZ7 9  
A1IZ7 C13 C10 C  0 1 N N N N N N 22.776 -29.810 41.288 3.653  -2.333 -0.028 C13 A1IZ7 10 
A1IZ7 C14 C11 C  0 1 N N N N N N 25.191 -29.867 41.271 4.677  -0.220 -0.023 C14 A1IZ7 11 
A1IZ7 C15 C12 C  0 1 Y N N N N N 24.653 -30.355 39.971 3.181  -0.053 0.039  C15 A1IZ7 12 
A1IZ7 C16 C13 C  0 1 Y N N N N N 26.418 -30.882 38.354 2.342  2.272  0.119  C16 A1IZ7 13 
A1IZ7 C19 C14 C  0 1 Y N N N N N 27.969 -30.315 36.823 1.924  4.311  1.095  C19 A1IZ7 14 
A1IZ7 C20 C15 C  0 1 N N N N N N 24.059 -29.310 43.373 6.168  -2.248 -0.125 C20 A1IZ7 15 
A1IZ7 C21 C16 C  0 1 N N N N N N 22.769 -28.989 44.105 6.276  -3.751 -0.162 C21 A1IZ7 16 
A1IZ7 C22 C17 C  0 1 N N N N N N 22.951 -27.768 45.009 7.750  -4.155 -0.228 C22 A1IZ7 17 
A1IZ7 O1  O1  O  0 1 N N N N N N 25.131 -29.202 43.946 7.172  -1.568 -0.149 O1  A1IZ7 18 
A1IZ7 N1  N1  N  0 1 N N N N N N 23.993 -29.637 42.069 4.957  -1.661 -0.065 N1  A1IZ7 19 
A1IZ7 N   N2  N  0 1 Y N N N N N 22.803 -30.850 38.783 1.263  -1.083 0.092  N   A1IZ7 20 
A1IZ7 N2  N3  N  0 1 Y N N N N N 25.027 -30.879 38.741 2.181  0.886  0.098  N2  A1IZ7 21 
A1IZ7 N4  N4  N  0 1 Y N N N N N 26.675 -30.373 37.147 1.774  3.003  1.071  N4  A1IZ7 22 
A1IZ7 N3  N5  N  0 1 Y N N N N N 29.012 -30.674 37.567 2.635  4.946  0.184  N3  A1IZ7 23 
A1IZ7 C18 C18 C  0 1 Y N N N N N 28.707 -31.097 38.798 3.237  4.285  -0.793 C18 A1IZ7 24 
A1IZ7 C17 C19 C  0 1 Y N N N N N 27.412 -31.204 39.271 3.107  2.910  -0.857 C17 A1IZ7 25 
A1IZ7 C6  C20 C  0 1 Y N N N N N 23.325 -32.972 34.250 -2.874 1.949  0.329  C6  A1IZ7 26 
A1IZ7 C5  C21 C  0 1 Y N N N N N 22.499 -31.937 34.670 -2.697 0.621  0.692  C5  A1IZ7 27 
A1IZ7 O   O2  O  0 1 N N N N N N 21.305 -31.606 34.047 -3.758 -0.115 1.117  O   A1IZ7 28 
A1IZ7 C4  C22 C  0 1 Y N N N N N 21.268 -30.716 33.047 -4.629 -0.574 0.183  C4  A1IZ7 29 
A1IZ7 N5  N6  N  0 1 Y N N N N N 22.389 -30.255 32.533 -4.480 -0.218 -1.083 N5  A1IZ7 30 
A1IZ7 C   C23 C  0 1 Y N N N N N 22.253 -29.424 31.525 -5.305 -0.643 -2.023 C   A1IZ7 31 
A1IZ7 F   F1  F  0 1 N N N N N N 23.424 -28.983 31.017 -5.115 -0.254 -3.303 F   A1IZ7 32 
A1IZ7 CL  CL1 CL 0 0 N N N N N N 18.523 -31.019 33.234 -5.859 -1.874 2.228  CL  A1IZ7 33 
A1IZ7 H1  H1  H  0 1 N N N N N N 21.073 -28.329 30.100 -7.030 -1.827 -2.488 H1  A1IZ7 34 
A1IZ7 H2  H2  H  0 1 N N N N N N 18.959 -29.185 31.116 -7.369 -2.527 -0.128 H2  A1IZ7 35 
A1IZ7 H3  H3  H  0 1 N N N N N N 25.067 -34.122 34.717 -1.943 3.733  -0.389 H3  A1IZ7 36 
A1IZ7 H4  H4  H  0 1 N N N N N N 25.431 -33.035 36.893 0.300  2.733  -0.502 H4  A1IZ7 37 
A1IZ7 H5  H5  H  0 1 N N N N N N 21.949 -30.631 36.276 -1.297 -0.984 0.918  H5  A1IZ7 38 
A1IZ7 H8  H8  H  0 1 N N N N N N 28.196 -29.931 35.840 1.450  4.880  1.881  H8  A1IZ7 39 
A1IZ7 H9  H9  H  0 1 N N N N N N 21.979 -28.779 43.369 5.824  -4.170 0.738  H9  A1IZ7 40 
A1IZ7 H10 H10 H  0 1 N N N N N N 22.478 -29.853 44.720 5.755  -4.131 -1.041 H10 A1IZ7 41 
A1IZ7 H11 H11 H  0 1 N N N N N N 22.006 -27.552 45.530 8.202  -3.736 -1.127 H11 A1IZ7 42 
A1IZ7 H12 H12 H  0 1 N N N N N N 23.738 -27.974 45.749 8.271  -3.775 0.651  H12 A1IZ7 43 
A1IZ7 H13 H13 H  0 1 N N N N N N 23.239 -26.900 44.398 7.828  -5.242 -0.254 H13 A1IZ7 44 
A1IZ7 H14 H14 H  0 1 N N N N N N 29.516 -31.370 39.459 3.818  4.814  -1.534 H14 A1IZ7 45 
A1IZ7 H15 H15 H  0 1 N N N N N N 27.189 -31.515 40.281 3.586  2.344  -1.642 H15 A1IZ7 46 
A1IZ7 H16 H16 H  0 1 N N N N N N 23.136 -33.479 33.315 -3.857 2.393  0.377  H16 A1IZ7 47 
A1IZ7 H6  H6  H  0 1 N N N N N N 22.265 -28.848 41.135 3.589  -2.970 0.854  H6  A1IZ7 48 
A1IZ7 H7  H7  H  0 1 N N N N N N 22.090 -30.516 41.779 3.520  -2.931 -0.929 H7  A1IZ7 49 
A1IZ7 H17 H17 H  0 1 N N N N N N 25.836 -30.625 41.739 5.066  0.259  -0.921 H17 A1IZ7 50 
A1IZ7 H18 H18 H  0 1 N N N N N N 25.759 -28.935 41.137 5.138  0.221  0.861  H18 A1IZ7 51 
# 
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 
A1IZ7 C1  C2  DOUB Y N 1  
A1IZ7 C1  C   SING Y N 2  
A1IZ7 F   C   SING N N 3  
A1IZ7 C2  C3  SING Y N 4  
A1IZ7 C   N5  DOUB Y N 5  
A1IZ7 N5  C4  SING Y N 6  
A1IZ7 C3  C4  DOUB Y N 7  
A1IZ7 C3  CL  SING N N 8  
A1IZ7 C4  O   SING N N 9  
A1IZ7 O   C5  SING N N 10 
A1IZ7 C6  C5  DOUB Y N 11 
A1IZ7 C6  C7  SING Y N 12 
A1IZ7 C5  C10 SING Y N 13 
A1IZ7 C7  C8  DOUB Y N 14 
A1IZ7 C10 C9  DOUB Y N 15 
A1IZ7 C8  C9  SING Y N 16 
A1IZ7 C9  C11 SING N N 17 
A1IZ7 C19 N4  DOUB Y N 18 
A1IZ7 C19 N3  SING Y N 19 
A1IZ7 N4  C16 SING Y N 20 
A1IZ7 N3  C18 DOUB Y N 21 
A1IZ7 C11 N2  SING Y N 22 
A1IZ7 C11 N   DOUB Y N 23 
A1IZ7 C16 N2  SING N N 24 
A1IZ7 C16 C17 DOUB Y N 25 
A1IZ7 N2  C15 SING Y N 26 
A1IZ7 N   C12 SING Y N 27 
A1IZ7 C18 C17 SING Y N 28 
A1IZ7 C15 C12 DOUB Y N 29 
A1IZ7 C15 C14 SING N N 30 
A1IZ7 C12 C13 SING N N 31 
A1IZ7 C14 N1  SING N N 32 
A1IZ7 C13 N1  SING N N 33 
A1IZ7 N1  C20 SING N N 34 
A1IZ7 C20 O1  DOUB N N 35 
A1IZ7 C20 C21 SING N N 36 
A1IZ7 C21 C22 SING N N 37 
A1IZ7 C1  H1  SING N N 38 
A1IZ7 C2  H2  SING N N 39 
A1IZ7 C7  H3  SING N N 40 
A1IZ7 C8  H4  SING N N 41 
A1IZ7 C10 H5  SING N N 42 
A1IZ7 C19 H8  SING N N 43 
A1IZ7 C21 H9  SING N N 44 
A1IZ7 C21 H10 SING N N 45 
A1IZ7 C22 H11 SING N N 46 
A1IZ7 C22 H12 SING N N 47 
A1IZ7 C22 H13 SING N N 48 
A1IZ7 C18 H14 SING N N 49 
A1IZ7 C17 H15 SING N N 50 
A1IZ7 C6  H16 SING N N 51 
A1IZ7 C13 H6  SING N N 52 
A1IZ7 C13 H7  SING N N 53 
A1IZ7 C14 H17 SING N N 54 
A1IZ7 C14 H18 SING N N 55 
# 
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 
A1IZ7 InChI            InChI                1.06  "InChI=1S/C23H18ClFN6O2/c1-2-21(32)30-11-17-18(12-30)31(20-8-9-26-13-27-20)22(28-17)14-4-3-5-15(10-14)33-23-16(24)6-7-19(25)29-23/h3-10,13H,2,11-12H2,1H3" 
A1IZ7 InChIKey         InChI                1.06  VLZBIJTVQUIFKO-UHFFFAOYSA-N                                                                                                                                
A1IZ7 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4"                                                                                                  
A1IZ7 SMILES           CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4"                                                                                                  
A1IZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)Oc4c(ccc(n4)F)Cl)c5ccncn5)C1"                                                                                              
A1IZ7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)Oc4c(ccc(n4)F)Cl)c5ccncn5)C1"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IZ7 
_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-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-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 
A1IZ7 "Create component" 2025-01-28 PDBE 
A1IZ7 "Modify PCM"       2025-01-28 PDBE 
A1IZ7 "Initial release"  2025-02-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IZ7 
_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      ? 
# 
