data_IA0
# 
_chem_comp.id                                    IA0 
_chem_comp.name                                  "[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 F N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-03 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        500.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IA0 
_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        7Z3K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
IA0 C6  C1  C 0 1 Y N N 12.435 4.297   13.449 8.549  -0.644 -0.434 C6  IA0 1  
IA0 C5  C2  C 0 1 N N N 10.594 5.688   12.451 10.932 -0.205 -1.056 C5  IA0 2  
IA0 C4  C3  C 0 1 Y N N 11.738 4.715   12.319 9.627  0.219  -0.432 C4  IA0 3  
IA0 C2  C4  C 0 1 Y N N 13.185 3.330   10.950 8.315  1.865  0.714  C2  IA0 4  
IA0 C3  C5  C 0 1 Y N N 12.124 4.220   11.079 9.511  1.472  0.140  C3  IA0 5  
IA0 C1  C6  C 0 1 N N N 13.599 2.798   9.599  8.193  3.232  1.337  C1  IA0 6  
IA0 O1  O1  O 0 1 N N N 14.909 -8.636  15.802 -5.284 -2.623 0.637  O1  IA0 7  
IA0 C7  C7  C 0 1 Y N N 13.499 3.407   13.354 7.345  -0.250 0.136  C7  IA0 8  
IA0 N1  N1  N 0 1 N N N 14.182 3.017   14.528 6.250  -1.119 0.132  N1  IA0 9  
IA0 C8  C8  C 0 1 Y N N 14.524 1.780   14.957 4.965  -0.614 0.028  C8  IA0 10 
IA0 N2  N2  N 0 1 Y N N 15.291 1.676   16.063 4.796  0.685  -0.171 N2  IA0 11 
IA0 C9  C9  C 0 1 Y N N 15.624 0.450   16.489 3.582  1.202  -0.276 C9  IA0 12 
IA0 C10 C10 C 0 1 Y N N 15.171 -0.668  15.783 2.486  0.365  -0.174 C10 IA0 13 
IA0 C11 C11 C 0 1 Y N N 14.407 -0.485  14.694 2.697  -0.990 0.035  C11 IA0 14 
IA0 N3  N3  N 0 1 Y N N 14.071 0.732   14.250 3.934  -1.443 0.125  N3  IA0 15 
IA0 C12 C12 C 0 1 N N N 14.018 -1.796  14.076 1.351  -1.671 0.108  C12 IA0 16 
IA0 N4  N4  N 0 1 N N N 14.898 -2.746  14.785 0.368  -0.591 0.355  N4  IA0 17 
IA0 C13 C13 C 0 1 N N R 14.597 -4.183  14.764 -0.916 -0.889 -0.293 C13 IA0 18 
IA0 C14 C14 C 0 1 N N N 15.727 -4.914  15.484 -1.904 0.245  -0.013 C14 IA0 19 
IA0 C15 C15 C 0 1 N N N 15.975 -6.303  14.943 -3.230 -0.052 -0.719 C15 IA0 20 
IA0 N5  N5  N 0 1 N N N 14.723 -6.866  14.441 -3.701 -1.380 -0.301 N5  IA0 21 
IA0 C16 C16 C 0 1 N N N 14.205 -7.927  15.091 -4.941 -1.541 0.203  C16 IA0 22 
IA0 C17 C17 C 0 1 Y N N 12.743 -8.262  15.014 -5.882 -0.404 0.227  C17 IA0 23 
IA0 C18 C18 C 0 1 Y N N 12.370 -9.395  14.295 -6.092 0.345  -0.925 C18 IA0 24 
IA0 C19 C19 C 0 1 Y N N 11.019 -9.731  14.226 -6.984 1.420  -0.896 C19 IA0 25 
IA0 N6  N6  N 0 1 Y N N 10.352 -10.751 13.580 -7.387 2.312  -1.832 N6  IA0 26 
IA0 N7  N7  N 0 1 Y N N 9.077  -10.644 13.839 -8.237 3.133  -1.324 N7  IA0 27 
IA0 N8  N8  N 0 1 Y N N 8.905  -9.577  14.627 -8.449 2.814  0.025  N8  IA0 28 
IA0 C20 C20 C 0 1 Y N N 10.084 -8.964  14.896 -7.656 1.728  0.303  C20 IA0 29 
IA0 C21 C21 C 0 1 Y N N 10.461 -7.855  15.645 -7.434 0.967  1.447  C21 IA0 30 
IA0 C22 C22 C 0 1 Y N N 11.797 -7.521  15.708 -6.565 -0.086 1.412  C22 IA0 31 
IA0 F1  F1  F 0 1 N N N 12.165 -6.437  16.421 -6.358 -0.823 2.525  F1  IA0 32 
IA0 C23 C23 C 0 1 N N S 14.303 -6.211  13.183 -2.795 -2.528 -0.442 C23 IA0 33 
IA0 C24 C24 C 0 1 N N N 13.001 -6.738  12.593 -2.535 -2.796 -1.926 C24 IA0 34 
IA0 C25 C25 C 0 1 N N N 14.304 -4.682  13.346 -1.474 -2.202 0.261  C25 IA0 35 
IA0 C26 C26 C 0 1 N N N 15.387 -2.132  16.039 0.999  0.609  -0.243 C26 IA0 36 
IA0 C27 C27 C 0 1 Y N N 13.863 2.929   12.099 7.232  1.009  0.711  C27 IA0 37 
IA0 H8  H1  H 0 1 N N N 12.143 4.672   14.419 8.640  -1.622 -0.882 H8  IA0 38 
IA0 H6  H2  H 0 1 N N N 9.655  5.133   12.596 10.940 0.077  -2.109 H6  IA0 39 
IA0 H5  H3  H 0 1 N N N 10.769 6.344   13.316 11.757 0.287  -0.542 H5  IA0 40 
IA0 H7  H4  H 0 1 N N N 10.523 6.297   11.537 11.042 -1.286 -0.969 H7  IA0 41 
IA0 H4  H5  H 0 1 N N N 11.588 4.534   10.195 10.355 2.146  0.140  H4  IA0 42 
IA0 H3  H6  H 0 1 N N N 14.356 3.464   9.158  7.857  3.946  0.585  H3  IA0 43 
IA0 H1  H7  H 0 1 N N N 14.022 1.789   9.716  7.471  3.196  2.153  H1  IA0 44 
IA0 H2  H8  H 0 1 N N N 12.721 2.753   8.938  9.163  3.543  1.725  H2  IA0 45 
IA0 H9  H9  H 0 1 N N N 14.453 3.767   15.132 6.391  -2.077 0.202  H9  IA0 46 
IA0 H10 H10 H 0 1 N N N 16.237 0.327   17.370 3.449  2.262  -0.438 H10 IA0 47 
IA0 H11 H11 H 0 1 N N N 12.957 -2.023  14.257 1.131  -2.172 -0.835 H11 IA0 48 
IA0 H12 H12 H 0 1 N N N 14.215 -1.801  12.994 1.336  -2.388 0.928  H12 IA0 49 
IA0 H13 H14 H 0 1 N N N 13.683 -4.342  15.355 -0.766 -0.984 -1.369 H13 IA0 50 
IA0 H15 H15 H 0 1 N N N 16.650 -4.326  15.374 -2.073 0.324  1.061  H15 IA0 51 
IA0 H14 H16 H 0 1 N N N 15.468 -4.995  16.550 -1.495 1.184  -0.387 H14 IA0 52 
IA0 H17 H17 H 0 1 N N N 16.368 -6.944  15.746 -3.968 0.701  -0.444 H17 IA0 53 
IA0 H16 H18 H 0 1 N N N 16.707 -6.251  14.124 -3.081 -0.039 -1.799 H16 IA0 54 
IA0 H18 H19 H 0 1 N N N 13.114 -10.002 13.800 -5.570 0.097  -1.837 H18 IA0 55 
IA0 H19 H20 H 0 1 N N N 8.019  -9.270  14.974 -9.040 3.273  0.642  H19 IA0 56 
IA0 H20 H21 H 0 1 N N N 9.721  -7.266  16.167 -7.952 1.209  2.363  H20 IA0 57 
IA0 H21 H22 H 0 1 N N N 15.083 -6.434  12.440 -3.246 -3.408 0.017  H21 IA0 58 
IA0 H22 H23 H 0 1 N N N 13.057 -7.833  12.499 -1.852 -3.640 -2.028 H22 IA0 59 
IA0 H23 H24 H 0 1 N N N 12.164 -6.469  13.254 -3.476 -3.027 -2.424 H23 IA0 60 
IA0 H24 H25 H 0 1 N N N 12.842 -6.293  11.600 -2.090 -1.912 -2.382 H24 IA0 61 
IA0 H26 H26 H 0 1 N N N 15.069 -4.268  12.673 -0.759 -3.006 0.082  H26 IA0 62 
IA0 H25 H27 H 0 1 N N N 13.313 -4.307  13.050 -1.647 -2.101 1.332  H25 IA0 63 
IA0 H28 H28 H 0 1 N N N 14.803 -2.476  16.905 0.736  1.497  0.331  H28 IA0 64 
IA0 H27 H29 H 0 1 N N N 16.452 -2.355  16.203 0.684  0.723  -1.280 H27 IA0 65 
IA0 H29 H30 H 0 1 N N N 14.686 2.235   12.014 6.299  1.317  1.160  H29 IA0 66 
# 
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 
IA0 C1  C2  SING N N 1  
IA0 C2  C3  DOUB Y N 2  
IA0 C2  C27 SING Y N 3  
IA0 C3  C4  SING Y N 4  
IA0 C27 C7  DOUB Y N 5  
IA0 C4  C5  SING N N 6  
IA0 C4  C6  DOUB Y N 7  
IA0 C24 C23 SING N N 8  
IA0 C23 C25 SING N N 9  
IA0 C23 N5  SING N N 10 
IA0 C25 C13 SING N N 11 
IA0 C7  C6  SING Y N 12 
IA0 C7  N1  SING N N 13 
IA0 N6  N7  DOUB Y N 14 
IA0 N6  C19 SING Y N 15 
IA0 N7  N8  SING Y N 16 
IA0 C12 C11 SING N N 17 
IA0 C12 N4  SING N N 18 
IA0 C19 C18 DOUB Y N 19 
IA0 C19 C20 SING Y N 20 
IA0 N3  C11 DOUB Y N 21 
IA0 N3  C8  SING Y N 22 
IA0 C18 C17 SING Y N 23 
IA0 N5  C15 SING N N 24 
IA0 N5  C16 SING N N 25 
IA0 N1  C8  SING N N 26 
IA0 N8  C20 SING Y N 27 
IA0 C11 C10 SING Y N 28 
IA0 C13 N4  SING N N 29 
IA0 C13 C14 SING N N 30 
IA0 N4  C26 SING N N 31 
IA0 C20 C21 DOUB Y N 32 
IA0 C15 C14 SING N N 33 
IA0 C8  N2  DOUB Y N 34 
IA0 C17 C16 SING N N 35 
IA0 C17 C22 DOUB Y N 36 
IA0 C16 O1  DOUB N N 37 
IA0 C21 C22 SING Y N 38 
IA0 C22 F1  SING N N 39 
IA0 C10 C26 SING N N 40 
IA0 C10 C9  DOUB Y N 41 
IA0 N2  C9  SING Y N 42 
IA0 C6  H8  SING N N 43 
IA0 C5  H6  SING N N 44 
IA0 C5  H5  SING N N 45 
IA0 C5  H7  SING N N 46 
IA0 C3  H4  SING N N 47 
IA0 C1  H3  SING N N 48 
IA0 C1  H1  SING N N 49 
IA0 C1  H2  SING N N 50 
IA0 N1  H9  SING N N 51 
IA0 C9  H10 SING N N 52 
IA0 C12 H11 SING N N 53 
IA0 C12 H12 SING N N 54 
IA0 C13 H13 SING N N 55 
IA0 C14 H15 SING N N 56 
IA0 C14 H14 SING N N 57 
IA0 C15 H17 SING N N 58 
IA0 C15 H16 SING N N 59 
IA0 C18 H18 SING N N 60 
IA0 N8  H19 SING N N 61 
IA0 C21 H20 SING N N 62 
IA0 C23 H21 SING N N 63 
IA0 C24 H22 SING N N 64 
IA0 C24 H23 SING N N 65 
IA0 C24 H24 SING N N 66 
IA0 C25 H26 SING N N 67 
IA0 C25 H25 SING N N 68 
IA0 C26 H28 SING N N 69 
IA0 C26 H27 SING N N 70 
IA0 C27 H29 SING N N 71 
# 
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 
IA0 InChI            InChI                1.06  "InChI=1S/C27H29FN8O/c1-15-6-16(2)8-19(7-15)30-27-29-12-18-13-35(14-25(18)31-27)20-4-5-36(17(3)9-20)26(37)21-10-23-24(11-22(21)28)33-34-32-23/h6-8,10-12,17,20H,4-5,9,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34)/t17-,20+/m0/s1" 
IA0 InChIKey         InChI                1.06  HMUPZCBYZUCXOP-FXAWDEMLSA-N                                                                                                                                                                                                  
IA0 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1C[C@@H](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4"                                                                                                                                                   
IA0 SMILES           CACTVS               3.385 "C[CH]1C[CH](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4"                                                                                                                                                      
IA0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)[C@@H]4CCN([C@H](C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C"                                                                                                                                             
IA0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)C4CCN(C(C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           IA0 
_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        "[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IA0 "Create component"  2022-03-03 PDBE 
IA0 "Modify descriptor" 2022-08-22 RCSB 
IA0 "Initial release"   2023-01-25 RCSB 
# 
