data_J0E
# 
_chem_comp.id                                    J0E 
_chem_comp.name                                  "1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-01-10 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        366.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J0E 
_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        6QG4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
J0E N1  N1  N 0 1 Y N N N N N -25.081 9.343  -5.278  -0.464 0.490  0.445  N1  J0E 1  
J0E N2  N2  N 0 1 N N N N N N -24.988 12.950 -6.035  -3.882 -0.948 0.067  N2  J0E 2  
J0E C3  C1  C 0 1 N N R N N N -25.291 10.798 -5.077  -1.887 0.291  0.732  C3  J0E 3  
J0E N4  N3  N 0 1 Y N N N N N -23.948 8.325  -3.306  -0.313 2.944  0.082  N4  J0E 4  
J0E C5  C2  C 0 1 N N N N N N -27.049 12.587 -4.950  -3.537 -0.503 2.441  C5  J0E 5  
J0E C6  C3  C 0 1 N N N N N N -26.398 13.296 -6.130  -4.156 -1.459 1.417  C6  J0E 6  
J0E C8  C4  C 0 1 N N N N N N -22.656 13.470 -6.050  -6.305 -1.064 -0.414 C8  J0E 7  
J0E C11 C5  C 0 1 Y N N N N N -25.315 7.535  -6.591  1.675  -0.008 0.127  C11 J0E 8  
J0E C12 C6  C 0 1 Y N N N N N -25.661 6.654  -7.740  2.952  -0.751 0.002  C12 J0E 9  
J0E C13 C7  C 0 1 Y N N N N N -26.962 6.633  -8.227  4.111  -0.253 0.594  C13 J0E 10 
J0E C14 C8  C 0 1 Y N N N N N -27.285 5.816  -9.303  5.297  -0.947 0.475  C14 J0E 11 
J0E C15 C9  C 0 1 Y N N N N N -26.309 5.022  -9.893  5.337  -2.140 -0.234 C15 J0E 12 
J0E C16 C10 C 0 1 Y N N N N N -25.008 5.043  -9.407  4.184  -2.639 -0.825 C16 J0E 13 
J0E C17 C11 C 0 1 Y N N N N N -24.683 5.862  -8.331  2.994  -1.953 -0.705 C17 J0E 14 
J0E C18 C12 C 0 1 Y N N N N N -23.478 7.160  -2.824  0.516  3.925  -0.203 C18 J0E 15 
J0E N   N4  N 0 1 N N N N N N -24.156 4.721  -5.378  3.686  2.316  -0.566 N   J0E 16 
J0E C   C13 C 0 1 Y N N N N N -24.099 5.905  -4.721  2.336  2.513  -0.347 C   J0E 17 
J0E O   O1  O 0 1 N N N N N N -24.308 14.963 -5.322  -4.645 -0.332 -1.923 O   J0E 18 
J0E C1  C14 C 0 1 Y N N N N N -24.640 7.147  -5.322  1.492  1.433  -0.041 C1  J0E 19 
J0E C10 C15 C 0 1 N N N N N N -24.677 11.545 -6.256  -2.491 -0.657 -0.309 C10 J0E 20 
J0E C2  C16 C 0 1 Y N N N N N -24.529 8.384  -4.528  0.124  1.689  0.174  C2  J0E 21 
J0E C4  C17 C 0 1 N N N N N N -26.787 11.087 -5.014  -2.047 -0.319 2.126  C4  J0E 22 
J0E C7  C18 C 0 1 N N N N N N -24.051 13.856 -5.768  -4.885 -0.755 -0.812 C7  J0E 23 
J0E C9  C19 C 0 1 N N N N N N -21.847 14.250 -7.079  -7.241 -0.759 -1.585 C9  J0E 24 
J0E N3  N5  N 0 1 Y N N N N N -25.556 8.865  -6.513  0.502  -0.521 0.414  N3  J0E 25 
J0E N5  N6  N 0 1 Y N N N N N -23.543 5.993  -3.492  1.806  3.730  -0.412 N5  J0E 26 
J0E O1  O2  O 0 1 N N N N N N -26.632 4.221  -10.945 6.508  -2.818 -0.354 O1  J0E 27 
J0E H1  H1  H 0 1 N N N N N N -24.812 11.125 -4.142  -2.407 1.249  0.692  H1  J0E 28 
J0E H2  H2  H 0 1 N N N N N N -26.633 12.987 -4.014  -4.041 0.462  2.389  H2  J0E 29 
J0E H3  H3  H 0 1 N N N N N N -28.134 12.766 -4.975  -3.651 -0.920 3.442  H3  J0E 30 
J0E H4  H4  H 0 1 N N N N N N -26.537 14.385 -6.053  -5.234 -1.515 1.574  H4  J0E 31 
J0E H5  H5  H 0 1 N N N N N N -26.822 12.938 -7.080  -3.717 -2.450 1.529  H5  J0E 32 
J0E H6  H6  H 0 1 N N N N N N -22.677 12.424 -6.389  -6.387 -2.118 -0.148 H6  J0E 33 
J0E H7  H7  H 0 1 N N N N N N -22.109 13.536 -5.098  -6.584 -0.450 0.443  H7  J0E 34 
J0E H8  H8  H 0 1 N N N N N N -27.721 7.251  -7.770  4.081  0.675  1.145  H8  J0E 35 
J0E H9  H9  H 0 1 N N N N N N -28.296 5.798  -9.682  6.196  -0.562 0.933  H9  J0E 36 
J0E H10 H10 H 0 1 N N N N N N -24.250 4.424  -9.864  4.218  -3.567 -1.376 H10 J0E 37 
J0E H11 H11 H 0 1 N N N N N N -23.671 5.883  -7.955  2.097  -2.341 -1.165 H11 J0E 38 
J0E H12 H12 H 0 1 N N N N N N -23.022 7.161  -1.845  0.126  4.930  -0.269 H12 J0E 39 
J0E H13 H13 H 0 1 N N N N N N -23.742 4.006  -4.815  4.296  3.070  -0.542 H13 J0E 40 
J0E H14 H14 H 0 1 N N N N N N -25.111 4.488  -5.563  4.024  1.424  -0.744 H14 J0E 41 
J0E H15 H15 H 0 1 N N N N N N -25.118 11.198 -7.202  -1.918 -1.584 -0.334 H15 J0E 42 
J0E H16 H16 H 0 1 N N N N N N -23.588 11.392 -6.282  -2.469 -0.184 -1.291 H16 J0E 43 
J0E H17 H17 H 0 1 N N N N N N -27.272 10.675 -5.911  -1.551 -1.289 2.157  H17 J0E 44 
J0E H18 H18 H 0 1 N N N N N N -27.209 10.609 -4.117  -1.596 0.342  2.866  H18 J0E 45 
J0E H19 H19 H 0 1 N N N N N N -20.837 13.821 -7.154  -7.159 0.295  -1.851 H19 J0E 46 
J0E H20 H20 H 0 1 N N N N N N -22.344 14.190 -8.058  -6.962 -1.372 -2.442 H20 J0E 47 
J0E H21 H21 H 0 1 N N N N N N -21.776 15.303 -6.768  -8.268 -0.982 -1.297 H21 J0E 48 
J0E H22 H22 H 0 1 N N N N N N -27.554 4.324  -11.151 7.031  -2.565 -1.127 H22 J0E 49 
# 
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 
J0E O1  C15 SING N N 1  
J0E C15 C16 DOUB Y N 2  
J0E C15 C14 SING Y N 3  
J0E C16 C17 SING Y N 4  
J0E C14 C13 DOUB Y N 5  
J0E C17 C12 DOUB Y N 6  
J0E C13 C12 SING Y N 7  
J0E C12 C11 SING N N 8  
J0E C9  C8  SING N N 9  
J0E C11 N3  DOUB Y N 10 
J0E C11 C1  SING Y N 11 
J0E N3  N1  SING Y N 12 
J0E C10 N2  SING N N 13 
J0E C10 C3  SING N N 14 
J0E C6  N2  SING N N 15 
J0E C6  C5  SING N N 16 
J0E C8  C7  SING N N 17 
J0E N2  C7  SING N N 18 
J0E C7  O   DOUB N N 19 
J0E N   C   SING N N 20 
J0E C1  C   DOUB Y N 21 
J0E C1  C2  SING Y N 22 
J0E N1  C3  SING N N 23 
J0E N1  C2  SING Y N 24 
J0E C3  C4  SING N N 25 
J0E C4  C5  SING N N 26 
J0E C   N5  SING Y N 27 
J0E C2  N4  DOUB Y N 28 
J0E N5  C18 DOUB Y N 29 
J0E N4  C18 SING Y N 30 
J0E C3  H1  SING N N 31 
J0E C5  H2  SING N N 32 
J0E C5  H3  SING N N 33 
J0E C6  H4  SING N N 34 
J0E C6  H5  SING N N 35 
J0E C8  H6  SING N N 36 
J0E C8  H7  SING N N 37 
J0E C13 H8  SING N N 38 
J0E C14 H9  SING N N 39 
J0E C16 H10 SING N N 40 
J0E C17 H11 SING N N 41 
J0E C18 H12 SING N N 42 
J0E N   H13 SING N N 43 
J0E N   H14 SING N N 44 
J0E C10 H15 SING N N 45 
J0E C10 H16 SING N N 46 
J0E C4  H17 SING N N 47 
J0E C4  H18 SING N N 48 
J0E C9  H19 SING N N 49 
J0E C9  H20 SING N N 50 
J0E C9  H21 SING N N 51 
J0E O1  H22 SING N N 52 
# 
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 
J0E InChI            InChI                1.03  "InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1" 
J0E InChIKey         InChI                1.03  OMHARXNEFRLRTL-CYBMUJFWSA-N                                                                                                                                       
J0E SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24"                                                                                                              
J0E SMILES           CACTVS               3.385 "CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24"                                                                                                               
J0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N"                                                                                                            
J0E SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           J0E 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-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 
J0E "Create component" 2019-01-10 EBI  
J0E "Initial release"  2019-05-22 RCSB 
J0E "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            J0E 
_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               C9 
_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      ? 
# 
