data_QT9
# 
_chem_comp.id                                    QT9 
_chem_comp.name                                  "2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-14 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        566.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QT9 
_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        8BJU 
_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 
QT9 C1  C1  C 0 1 N N N -20.233 -11.745 17.738 -5.241 1.418  3.092  C1  QT9 1  
QT9 C3  C2  C 0 1 Y N N -19.049 -9.629  17.861 -4.960 2.036  0.813  C3  QT9 2  
QT9 C4  C3  C 0 1 Y N N -20.227 -8.906  18.129 -6.278 2.462  0.824  C4  QT9 3  
QT9 C5  C4  C 0 1 Y N N -20.107 -7.529  18.318 -6.839 3.005  -0.317 C5  QT9 4  
QT9 C6  C5  C 0 1 Y N N -18.879 -6.882  18.194 -6.087 3.125  -1.472 C6  QT9 5  
QT9 C7  C6  C 0 1 Y N N -17.710 -7.619  17.919 -4.771 2.703  -1.490 C7  QT9 6  
QT9 C8  C7  C 0 1 Y N N -17.815 -8.995  17.836 -4.202 2.157  -0.349 C8  QT9 7  
QT9 N10 N1  N 0 1 N N N -15.700 -10.441 18.246 -2.443 0.419  -0.616 N10 QT9 8  
QT9 C11 C8  C 0 1 Y N N -15.001 -11.300 17.448 -1.069 0.360  -0.553 C11 QT9 9  
QT9 C12 C9  C 0 1 Y N N -15.429 -11.092 16.121 -0.605 1.661  -0.262 C12 QT9 10 
QT9 C15 C10 C 0 1 Y N N -13.372 -12.704 16.650 1.115  -0.366 -0.579 C15 QT9 11 
QT9 C17 C11 C 0 1 Y N N -11.508 -13.590 18.037 3.373  -1.199 -0.501 C17 QT9 12 
QT9 C18 C12 C 0 1 Y N N -11.505 -12.646 19.072 4.322  -1.864 -1.266 C18 QT9 13 
QT9 C19 C13 C 0 1 Y N N -10.695 -12.835 20.188 5.667  -1.666 -1.025 C19 QT9 14 
QT9 C21 C14 C 0 1 Y N N -9.840  -14.858 19.212 5.122  -0.134 0.749  C21 QT9 15 
QT9 C24 C15 C 0 1 N N N -8.925  -15.620 21.772 7.636  0.350  1.332  C24 QT9 16 
QT9 C27 C16 C 0 1 N N N -6.404  -15.168 24.542 11.257 1.146  0.663  C27 QT9 17 
QT9 C31 C17 C 0 1 N N N -16.580 -10.189 16.190 -1.794 2.516  -0.152 C31 QT9 18 
QT9 C33 C18 C 0 1 Y N N -15.317 -10.086 19.517 -3.282 -0.660 -0.882 C33 QT9 19 
QT9 C34 C19 C 0 1 Y N N -14.551 -10.921 20.352 -3.711 -0.894 -2.184 C34 QT9 20 
QT9 C35 C20 C 0 1 Y N N -14.153 -10.420 21.590 -4.544 -1.970 -2.434 C35 QT9 21 
QT9 C36 C21 C 0 1 Y N N -14.546 -9.138  21.959 -4.920 -2.778 -1.369 C36 QT9 22 
QT9 C37 C22 C 0 1 Y N N -15.339 -8.373  21.085 -4.456 -2.487 -0.102 C37 QT9 23 
QT9 C39 C23 C 0 1 N N N -15.856 -6.989  21.430 -4.860 -3.361 1.057  C39 QT9 24 
QT9 C40 C24 C 0 1 N N N -15.401 -5.989  20.352 -6.383 -3.343 1.202  C40 QT9 25 
QT9 O42 O1  O 0 1 N N N -15.416 -6.559  22.732 -4.419 -4.699 0.821  O42 QT9 26 
QT9 O2  O2  O 0 1 N N N -19.020 -11.000 17.739 -4.405 1.506  1.936  O2  QT9 27 
QT9 N9  N2  N 0 1 N N N -16.728 -9.826  17.466 -2.868 1.728  -0.366 N9  QT9 28 
QT9 C13 C25 C 0 1 Y N N -14.877 -11.855 15.103 0.767  1.874  -0.147 C13 QT9 29 
QT9 N14 N3  N 0 1 Y N N -13.848 -12.648 15.409 1.584  0.847  -0.310 N14 QT9 30 
QT9 N16 N4  N 0 1 N N N -12.273 -13.520 16.858 2.009  -1.405 -0.742 N16 QT9 31 
QT9 C20 C26 C 0 1 Y N N -9.839  -13.943 20.259 6.071  -0.800 -0.016 C20 QT9 32 
QT9 C22 C27 C 0 1 Y N N -10.658 -14.711 18.115 3.777  -0.333 0.507  C22 QT9 33 
QT9 N23 N5  N 0 1 N N N -8.976  -14.188 21.361 7.434  -0.599 0.228  N23 QT9 34 
QT9 C25 C28 C 0 1 N N N -7.615  -15.854 22.555 9.134  0.482  1.620  C25 QT9 35 
QT9 N26 N6  N 0 1 N N N -7.619  -14.956 23.733 9.826  0.935  0.406  N26 QT9 36 
QT9 C28 C29 C 0 1 N N N -7.800  -13.515 23.440 9.623  -0.014 -0.698 C28 QT9 37 
QT9 C29 C30 C 0 1 N N N -8.995  -13.247 22.498 8.126  -0.146 -0.986 C29 QT9 38 
QT9 N30 N7  N 0 1 Y N N -13.904 -12.026 17.672 -0.182 -0.613 -0.703 N30 QT9 39 
QT9 O32 O3  O 0 1 N N N -17.315 -9.829  15.299 -1.808 3.708  0.092  O32 QT9 40 
QT9 N38 N8  N 0 1 Y N N -15.667 -8.866  19.902 -3.658 -1.457 0.106  N38 QT9 41 
QT9 C41 C31 C 0 1 N N N -17.391 -7.008  21.512 -4.219 -2.832 2.342  C41 QT9 42 
QT9 H1  H1  H 0 1 N N N -20.006 -12.816 17.632 -5.577 2.416  3.375  H1  QT9 43 
QT9 H2  H2  H 0 1 N N N -20.768 -11.576 18.684 -6.105 0.793  2.870  H2  QT9 44 
QT9 H3  H3  H 0 1 N N N -20.863 -11.419 16.897 -4.677 0.979  3.915  H3  QT9 45 
QT9 H4  H4  H 0 1 N N N -21.187 -9.398  18.186 -6.868 2.369  1.724  H4  QT9 46 
QT9 H5  H5  H 0 1 N N N -20.985 -6.952  18.566 -7.866 3.336  -0.307 H5  QT9 47 
QT9 H6  H6  H 0 1 N N N -18.823 -5.810  18.309 -6.529 3.549  -2.361 H6  QT9 48 
QT9 H7  H7  H 0 1 N N N -16.761 -7.124  17.777 -4.186 2.798  -2.394 H7  QT9 49 
QT9 H8  H8  H 0 1 N N N -12.133 -11.770 19.004 4.008  -2.538 -2.049 H8  QT9 50 
QT9 H9  H9  H 0 1 N N N -10.726 -12.126 21.002 6.405  -2.184 -1.619 H9  QT9 51 
QT9 H10 H10 H 0 1 N N N -9.178  -15.710 19.261 5.436  0.539  1.533  H10 QT9 52 
QT9 H11 H11 H 0 1 N N N -9.788  -15.854 22.413 7.233  1.324  1.053  H11 QT9 53 
QT9 H12 H12 H 0 1 N N N -8.945  -16.264 20.880 7.125  -0.013 2.223  H12 QT9 54 
QT9 H13 H13 H 0 1 N N N -6.420  -14.495 25.412 11.708 0.211  0.994  H13 QT9 55 
QT9 H14 H14 H 0 1 N N N -6.370  -16.212 24.886 11.745 1.481  -0.252 H14 QT9 56 
QT9 H15 H15 H 0 1 N N N -5.515  -14.955 23.931 11.379 1.903  1.438  H15 QT9 57 
QT9 H16 H16 H 0 1 N N N -14.280 -11.920 20.043 -3.400 -0.245 -2.988 H16 QT9 58 
QT9 H17 H17 H 0 1 N N N -13.548 -11.019 22.254 -4.894 -2.177 -3.434 H17 QT9 59 
QT9 H18 H18 H 0 1 N N N -14.243 -8.732  22.913 -5.570 -3.626 -1.531 H18 QT9 60 
QT9 H19 H19 H 0 1 N N N -15.775 -4.985  20.601 -6.840 -3.720 0.287  H19 QT9 61 
QT9 H20 H20 H 0 1 N N N -14.302 -5.970  20.310 -6.675 -3.975 2.041  H20 QT9 62 
QT9 H21 H21 H 0 1 N N N -15.800 -6.297  19.374 -6.719 -2.322 1.382  H21 QT9 63 
QT9 H22 H22 H 0 1 N N N -15.703 -7.185  23.387 -4.787 -5.099 0.021  H22 QT9 64 
QT9 H23 H23 H 0 1 N N N -15.267 -11.809 14.097 1.155  2.858  0.071  H23 QT9 65 
QT9 H24 H24 H 0 1 N N N -11.998 -14.114 16.102 1.692  -2.277 -1.023 H24 QT9 66 
QT9 H25 H25 H 0 1 N N N -10.648 -15.446 17.324 3.040  0.185  1.102  H25 QT9 67 
QT9 H26 H26 H 0 1 N N N -7.559  -16.902 22.885 9.288  1.207  2.419  H26 QT9 68 
QT9 H27 H27 H 0 1 N N N -6.751  -15.625 21.914 9.531  -0.486 1.926  H27 QT9 69 
QT9 H29 H29 H 0 1 N N N -6.884  -13.134 22.965 10.135 0.350  -1.589 H29 QT9 70 
QT9 H30 H30 H 0 1 N N N -7.971  -12.982 24.387 10.027 -0.988 -0.419 H30 QT9 71 
QT9 H31 H31 H 0 1 N N N -8.932  -12.217 22.117 7.972  -0.871 -1.785 H31 QT9 72 
QT9 H32 H32 H 0 1 N N N -9.933  -13.374 23.058 7.728  0.822  -1.291 H32 QT9 73 
QT9 H33 H33 H 0 1 N N N -17.709 -7.724  22.284 -4.556 -1.811 2.522  H33 QT9 74 
QT9 H34 H34 H 0 1 N N N -17.757 -6.004  21.771 -4.512 -3.464 3.181  H34 QT9 75 
QT9 H35 H35 H 0 1 N N N -17.806 -7.309  20.539 -3.134 -2.844 2.239  H35 QT9 76 
# 
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 
QT9 C13 N14 DOUB Y N 1  
QT9 C13 C12 SING Y N 2  
QT9 O32 C31 DOUB N N 3  
QT9 N14 C15 SING Y N 4  
QT9 C12 C31 SING N N 5  
QT9 C12 C11 DOUB Y N 6  
QT9 C31 N9  SING N N 7  
QT9 C15 N16 SING N N 8  
QT9 C15 N30 DOUB Y N 9  
QT9 N16 C17 SING N N 10 
QT9 C11 N30 SING Y N 11 
QT9 C11 N10 SING N N 12 
QT9 N9  C8  SING N N 13 
QT9 N9  N10 SING N N 14 
QT9 C1  O2  SING N N 15 
QT9 O2  C3  SING N N 16 
QT9 C8  C3  DOUB Y N 17 
QT9 C8  C7  SING Y N 18 
QT9 C3  C4  SING Y N 19 
QT9 C7  C6  DOUB Y N 20 
QT9 C17 C22 DOUB Y N 21 
QT9 C17 C18 SING Y N 22 
QT9 C22 C21 SING Y N 23 
QT9 C4  C5  DOUB Y N 24 
QT9 C6  C5  SING Y N 25 
QT9 N10 C33 SING N N 26 
QT9 C18 C19 DOUB Y N 27 
QT9 C21 C20 DOUB Y N 28 
QT9 C33 N38 DOUB Y N 29 
QT9 C33 C34 SING Y N 30 
QT9 N38 C37 SING Y N 31 
QT9 C19 C20 SING Y N 32 
QT9 C20 N23 SING N N 33 
QT9 C34 C35 DOUB Y N 34 
QT9 C40 C39 SING N N 35 
QT9 C37 C39 SING N N 36 
QT9 C37 C36 DOUB Y N 37 
QT9 N23 C24 SING N N 38 
QT9 N23 C29 SING N N 39 
QT9 C39 C41 SING N N 40 
QT9 C39 O42 SING N N 41 
QT9 C35 C36 SING Y N 42 
QT9 C24 C25 SING N N 43 
QT9 C29 C28 SING N N 44 
QT9 C25 N26 SING N N 45 
QT9 C28 N26 SING N N 46 
QT9 N26 C27 SING N N 47 
QT9 C1  H1  SING N N 48 
QT9 C1  H2  SING N N 49 
QT9 C1  H3  SING N N 50 
QT9 C4  H4  SING N N 51 
QT9 C5  H5  SING N N 52 
QT9 C6  H6  SING N N 53 
QT9 C7  H7  SING N N 54 
QT9 C18 H8  SING N N 55 
QT9 C19 H9  SING N N 56 
QT9 C21 H10 SING N N 57 
QT9 C24 H11 SING N N 58 
QT9 C24 H12 SING N N 59 
QT9 C27 H13 SING N N 60 
QT9 C27 H14 SING N N 61 
QT9 C27 H15 SING N N 62 
QT9 C34 H16 SING N N 63 
QT9 C35 H17 SING N N 64 
QT9 C36 H18 SING N N 65 
QT9 C40 H19 SING N N 66 
QT9 C40 H20 SING N N 67 
QT9 C40 H21 SING N N 68 
QT9 O42 H22 SING N N 69 
QT9 C13 H23 SING N N 70 
QT9 N16 H24 SING N N 71 
QT9 C22 H25 SING N N 72 
QT9 C25 H26 SING N N 73 
QT9 C25 H27 SING N N 74 
QT9 C28 H29 SING N N 75 
QT9 C28 H30 SING N N 76 
QT9 C29 H31 SING N N 77 
QT9 C29 H32 SING N N 78 
QT9 C41 H33 SING N N 79 
QT9 C41 H34 SING N N 80 
QT9 C41 H35 SING N N 81 
# 
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 
QT9 InChI            InChI                1.06    "InChI=1S/C31H34N8O3/c1-31(2,41)26-10-7-11-27(34-26)39-28-23(29(40)38(39)24-8-5-6-9-25(24)42-4)20-32-30(35-28)33-21-12-14-22(15-13-21)37-18-16-36(3)17-19-37/h5-15,20,41H,16-19H2,1-4H3,(H,32,33,35)" 
QT9 InChIKey         InChI                1.06    YRSUINBEIRGTSA-UHFFFAOYSA-N                                                                                                                                                                           
QT9 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O"                                                                                                                               
QT9 SMILES           CACTVS               3.385   "COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O"                                                                                                                               
QT9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2c6ccccc6OC)O"                                                                                                                             
QT9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2c6ccccc6OC)O"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           QT9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-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 
QT9 "Create component" 2022-11-14 PDBE 
QT9 "Initial release"  2023-05-31 RCSB 
# 
