data_QUU
# 
_chem_comp.id                                    QUU 
_chem_comp.name                                  "~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H20 F3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-15 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        503.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUU 
_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        8BOG 
_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 
QUU N1  N1  N 0 1 Y N N -79.711 -21.613 88.557 -7.316 0.108  0.363  N1  QUU 1  
QUU N3  N2  N 0 1 N N N -85.718 -19.822 88.937 1.248  1.367  0.846  N3  QUU 2  
QUU C4  C1  C 0 1 Y N N -81.299 -20.629 85.411 -3.794 0.804  0.149  C4  QUU 3  
QUU C5  C2  C 0 1 Y N N -83.630 -21.172 86.175 -2.157 2.569  0.129  C5  QUU 4  
QUU C6  C3  C 0 1 Y N N -84.139 -20.278 87.112 -1.116 1.758  0.562  C6  QUU 5  
QUU C7  C4  C 0 1 Y N N -84.981 -20.717 88.128 0.197  2.181  0.411  C7  QUU 6  
QUU C8  C5  C 0 1 N N N -85.751 -18.470 88.856 2.407  1.339  0.159  C8  QUU 7  
QUU C10 C6  C 0 1 Y N N -87.182 -16.515 89.320 4.724  0.456  -0.075 C10 QUU 8  
QUU C13 C7  C 0 1 Y N N -88.615 -16.376 91.238 5.506  -1.319 1.330  C13 QUU 9  
QUU C15 C8  C 0 1 Y N N -87.321 -18.360 90.856 3.269  -0.506 1.594  C15 QUU 10 
QUU C17 C9  C 0 1 Y N N -84.738 -22.957 87.316 -0.572 4.218  -0.600 C17 QUU 11 
QUU C20 C10 C 0 1 Y N N -79.320 -19.970 84.433 -3.135 -1.393 -0.152 C20 QUU 12 
QUU C21 C11 C 0 1 Y N N -78.630 -19.388 83.254 -2.029 -2.361 -0.352 C21 QUU 13 
QUU C22 C12 C 0 1 Y N N -77.246 -19.224 83.240 -0.697 -1.937 -0.309 C22 QUU 14 
QUU C24 C13 C 0 1 Y N N -77.411 -18.223 81.095 -0.054 -4.198 -0.727 C24 QUU 15 
QUU N   N3  N 0 1 Y N N -78.725 -21.151 87.736 -6.749 -1.158 0.175  N   QUU 16 
QUU C   C14 C 0 1 N N N -77.340 -21.121 88.170 -7.482 -2.424 0.094  C   QUU 17 
QUU O   O1  O 0 1 N N N -85.035 -17.821 88.100 2.565  2.073  -0.797 O   QUU 18 
QUU C1  C15 C 0 1 Y N N -80.837 -21.484 87.893 -6.377 1.011  0.386  C1  QUU 19 
QUU C11 C16 C 0 1 Y N N -88.095 -15.799 90.084 5.727  -0.410 0.311  C11 QUU 20 
QUU C12 C17 C 0 1 N N N -88.483 -14.414 89.667 7.066  -0.365 -0.380 C12 QUU 21 
QUU C14 C18 C 0 1 Y N N -88.235 -17.652 91.619 4.280  -1.366 1.970  C14 QUU 22 
QUU C16 C19 C 0 1 Y N N -85.246 -22.072 88.247 0.466  3.414  -0.171 C16 QUU 23 
QUU C18 C20 C 0 1 Y N N -83.934 -22.533 86.261 -1.880 3.800  -0.452 C18 QUU 24 
QUU C19 C21 C 0 1 N N N -83.334 -23.522 85.298 -3.009 4.681  -0.923 C19 QUU 25 
QUU C2  C22 C 0 1 Y N N -79.237 -20.738 86.549 -5.396 -1.011 0.079  C2  QUU 26 
QUU C23 C23 C 0 1 Y N N -76.626 -18.633 82.152 0.298  -2.879 -0.501 C23 QUU 27 
QUU C25 C24 C 0 1 Y N N -79.322 -18.943 82.131 -2.300 -3.708 -0.579 C25 QUU 28 
QUU C3  C25 C 0 1 Y N N -80.608 -20.940 86.608 -5.133 0.368  0.211  C3  QUU 29 
QUU C9  C26 C 0 1 Y N N -86.781 -17.792 89.703 3.485  0.414  0.566  C9  QUU 30 
QUU F   F1  F 0 1 N N N -89.073 -14.387 88.472 7.641  -1.640 -0.364 F   QUU 31 
QUU F1  F2  F 0 1 N N N -87.427 -13.601 89.580 6.894  0.053  -1.704 F1  QUU 32 
QUU F2  F3  F 0 1 N N N -89.328 -13.835 90.524 7.905  0.533  0.288  F2  QUU 33 
QUU N2  N4  N 0 1 N N N -82.607 -20.913 85.350 -3.481 2.145  0.273  N2  QUU 34 
QUU N4  N5  N 0 1 Y N N -80.656 -20.134 84.342 -2.841 -0.102 -0.030 N4  QUU 35 
QUU N5  N6  N 0 1 Y N N -78.741 -18.371 81.069 -1.319 -4.569 -0.757 N5  QUU 36 
QUU N6  N7  N 0 1 Y N N -78.561 -20.265 85.502 -4.377 -1.846 -0.099 N6  QUU 37 
QUU H6  H1  H 0 1 N N N -86.281 -20.235 89.653 1.143  0.824  1.643  H6  QUU 38 
QUU H5  H2  H 0 1 N N N -83.877 -19.232 87.050 -1.328 0.801  1.014  H5  QUU 39 
QUU H7  H3  H 0 1 N N N -86.779 -16.076 88.419 4.899  1.168  -0.868 H7  QUU 40 
QUU H8  H4  H 0 1 N N N -89.321 -15.824 91.842 6.294  -1.995 1.628  H8  QUU 41 
QUU H10 H5  H 0 1 N N N -87.026 -19.355 91.155 2.312  -0.544 2.093  H10 QUU 42 
QUU H12 H6  H 0 1 N N N -84.971 -24.007 87.409 -0.359 5.175  -1.053 H12 QUU 43 
QUU H16 H7  H 0 1 N N N -76.656 -19.559 84.080 -0.451 -0.900 -0.131 H16 QUU 44 
QUU H18 H8  H 0 1 N N N -76.929 -17.760 80.247 0.720  -4.936 -0.878 H18 QUU 45 
QUU H1  H9  H 0 1 N N N -77.268 -21.511 89.196 -7.748 -2.624 -0.944 H1  QUU 46 
QUU H2  H10 H 0 1 N N N -76.732 -21.744 87.498 -6.855 -3.232 0.471  H2  QUU 47 
QUU H   H11 H 0 1 N N N -76.970 -20.085 88.145 -8.389 -2.358 0.696  H   QUU 48 
QUU H3  H12 H 0 1 N N N -81.809 -21.757 88.277 -6.525 2.073  0.516  H3  QUU 49 
QUU H9  H13 H 0 1 N N N -88.651 -18.095 92.511 4.114  -2.078 2.764  H9  QUU 50 
QUU H11 H14 H 0 1 N N N -85.849 -22.435 89.066 1.488  3.743  -0.288 H11 QUU 51 
QUU H13 H15 H 0 1 N N N -82.367 -23.873 85.687 -3.319 5.339  -0.111 H13 QUU 52 
QUU H15 H16 H 0 1 N N N -84.015 -24.378 85.180 -2.674 5.281  -1.769 H15 QUU 53 
QUU H14 H17 H 0 1 N N N -83.182 -23.037 84.322 -3.851 4.060  -1.229 H14 QUU 54 
QUU H17 H18 H 0 1 N N N -75.555 -18.497 82.132 1.337  -2.588 -0.476 H17 QUU 55 
QUU H19 H19 H 0 1 N N N -80.395 -19.067 82.115 -3.324 -4.050 -0.610 H19 QUU 56 
QUU H4  H20 H 0 1 N N N -82.913 -20.940 84.398 -4.180 2.791  0.460  H4  QUU 57 
# 
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 
QUU N5  C24 DOUB Y N 1  
QUU N5  C25 SING Y N 2  
QUU C24 C23 SING Y N 3  
QUU C25 C21 DOUB Y N 4  
QUU C23 C22 DOUB Y N 5  
QUU C22 C21 SING Y N 6  
QUU C21 C20 SING N N 7  
QUU N4  C20 DOUB Y N 8  
QUU N4  C4  SING Y N 9  
QUU C20 N6  SING Y N 10 
QUU C19 C18 SING N N 11 
QUU N2  C4  SING N N 12 
QUU N2  C5  SING N N 13 
QUU C4  C3  DOUB Y N 14 
QUU N6  C2  DOUB Y N 15 
QUU C5  C18 DOUB Y N 16 
QUU C5  C6  SING Y N 17 
QUU C18 C17 SING Y N 18 
QUU C2  C3  SING Y N 19 
QUU C2  N   SING Y N 20 
QUU C3  C1  SING Y N 21 
QUU C6  C7  DOUB Y N 22 
QUU C17 C16 DOUB Y N 23 
QUU N   C   SING N N 24 
QUU N   N1  SING Y N 25 
QUU C1  N1  DOUB Y N 26 
QUU O   C8  DOUB N N 27 
QUU C7  C16 SING Y N 28 
QUU C7  N3  SING N N 29 
QUU F   C12 SING N N 30 
QUU C8  N3  SING N N 31 
QUU C8  C9  SING N N 32 
QUU C10 C9  DOUB Y N 33 
QUU C10 C11 SING Y N 34 
QUU F1  C12 SING N N 35 
QUU C12 C11 SING N N 36 
QUU C12 F2  SING N N 37 
QUU C9  C15 SING Y N 38 
QUU C11 C13 DOUB Y N 39 
QUU C15 C14 DOUB Y N 40 
QUU C13 C14 SING Y N 41 
QUU N3  H6  SING N N 42 
QUU C6  H5  SING N N 43 
QUU C10 H7  SING N N 44 
QUU C13 H8  SING N N 45 
QUU C15 H10 SING N N 46 
QUU C17 H12 SING N N 47 
QUU C22 H16 SING N N 48 
QUU C24 H18 SING N N 49 
QUU C   H1  SING N N 50 
QUU C   H2  SING N N 51 
QUU C   H   SING N N 52 
QUU C1  H3  SING N N 53 
QUU C14 H9  SING N N 54 
QUU C16 H11 SING N N 55 
QUU C19 H13 SING N N 56 
QUU C19 H15 SING N N 57 
QUU C19 H14 SING N N 58 
QUU C23 H17 SING N N 59 
QUU C25 H19 SING N N 60 
QUU N2  H4  SING N N 61 
# 
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 
QUU InChI            InChI                1.06    "InChI=1S/C26H20F3N7O/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)" 
QUU InChIKey         InChI                1.06    QPABVIZUHZJQCR-UHFFFAOYSA-N                                                                                                                                                     
QUU SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5"                                                                                                                
QUU SMILES           CACTVS               3.385   "Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5"                                                                                                                
QUU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)NC(=O)c5cccc(c5)C(F)(F)F"                                                                                                                
QUU SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)NC(=O)c5cccc(c5)C(F)(F)F"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           QUU 
_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        "~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QUU "Create component" 2022-11-15 PDBE 
QUU "Initial release"  2023-03-08 RCSB 
# 
