data_RQU
# 
_chem_comp.id                                    RQU 
_chem_comp.name                                  "~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-06 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        550.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RQU 
_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        8BUR 
_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 
RQU C1  C1  C 0 1 Y N N -115.243 56.824 -48.349 0.466   2.564  -0.111 C1  RQU 1  
RQU N1  N1  N 0 1 Y N N -113.975 56.432 -48.092 -0.492  1.646  -0.099 N1  RQU 2  
RQU O1  O1  O 0 1 N N N -116.983 60.161 -48.670 4.328   1.518  -0.304 O1  RQU 3  
RQU C2  C2  C 0 1 Y N N -116.102 55.048 -47.286 -1.053  4.292  0.015  C2  RQU 4  
RQU N2  N2  N 0 1 Y N N -116.359 56.177 -47.958 0.202   3.860  -0.056 N2  RQU 5  
RQU O2  O2  O 0 1 N N N -113.974 64.577 -49.032 7.554   -2.399 1.818  O2  RQU 6  
RQU C3  C3  C 0 1 Y N N -114.856 54.538 -46.976 -2.099  3.356  0.031  C3  RQU 7  
RQU C4  C4  C 0 1 Y N N -113.751 55.292 -47.409 -1.773  1.990  -0.030 C4  RQU 8  
RQU C5  C5  C 0 1 Y N N -116.269 53.167 -46.168 -2.997  5.328  0.137  C5  RQU 9  
RQU C6  C6  C 0 1 N N N -118.479 54.180 -46.796 -0.961  6.820  0.095  C6  RQU 10 
RQU C7  C7  C 0 1 N N N -119.012 55.050 -45.672 -1.415  7.650  -1.108 C7  RQU 11 
RQU C8  C8  C 0 1 N N N -119.020 54.572 -48.145 -1.302  7.567  1.387  C8  RQU 12 
RQU C9  C9  C 0 1 N N N -111.320 55.526 -47.739 -2.406  -0.394 -0.082 C9  RQU 13 
RQU C10 C10 C 0 1 N N N -114.780 59.228 -48.633 2.107   0.724  -0.235 C10 RQU 14 
RQU C11 C11 C 0 1 N N N -115.791 60.357 -48.435 3.602   0.547  -0.303 C11 RQU 15 
RQU C12 C12 C 0 1 Y N N -111.029 56.890 -47.163 -3.660  -1.230 -0.054 C12 RQU 16 
RQU C13 C13 C 0 1 Y N N -111.490 58.028 -47.797 -4.182  -1.648 1.157  C13 RQU 17 
RQU C14 C14 C 0 1 Y N N -111.229 59.282 -47.283 -5.329  -2.415 1.189  C14 RQU 18 
RQU C15 C15 C 0 1 Y N N -110.502 59.435 -46.109 -5.962  -2.767 -0.002 C15 RQU 19 
RQU C16 C16 C 0 1 Y N N -110.032 58.292 -45.477 -5.431  -2.342 -1.219 C16 RQU 20 
RQU C17 C17 C 0 1 Y N N -110.294 57.039 -45.999 -4.286  -1.572 -1.238 C17 RQU 21 
RQU C18 C18 C 0 1 Y N N -110.220 60.789 -45.574 -7.195  -3.591 0.026  C18 RQU 22 
RQU C19 C19 C 0 1 Y N N -109.915 61.017 -44.245 -7.821  -3.938 -1.169 C19 RQU 23 
RQU C20 C20 C 0 1 Y N N -109.663 62.304 -43.816 -8.971  -4.708 -1.128 C20 RQU 24 
RQU C21 C21 C 0 1 Y N N -109.712 63.336 -44.724 -9.457  -5.105 0.109  C21 RQU 25 
RQU C22 C22 C 0 1 Y N N -110.015 63.035 -46.032 -8.785  -4.724 1.256  C22 RQU 26 
RQU C23 C23 C 0 1 N N N -113.937 61.805 -47.723 5.585   -0.864 -0.427 C23 RQU 27 
RQU C24 C24 C 0 1 N N N -113.109 61.954 -48.970 5.919   -2.356 -0.486 C24 RQU 28 
RQU C25 C25 C 0 1 Y N N -113.932 62.510 -50.110 7.414   -2.533 -0.554 C25 RQU 29 
RQU C26 C26 C 0 1 Y N N -114.365 63.843 -50.111 8.165   -2.547 0.613  C26 RQU 30 
RQU C27 C27 C 0 1 Y N N -115.121 64.341 -51.160 9.541   -2.711 0.547  C27 RQU 31 
RQU C28 C28 C 0 1 Y N N -115.469 63.507 -52.207 10.160  -2.860 -0.679 C28 RQU 32 
RQU C29 C29 C 0 1 Y N N -115.067 62.192 -52.219 9.409   -2.846 -1.840 C29 RQU 33 
RQU C30 C30 C 0 1 Y N N -114.306 61.701 -51.174 8.037   -2.688 -1.776 C30 RQU 34 
RQU C31 C31 C 0 1 N N N -114.972 65.305 -48.323 8.390   -2.423 2.977  C31 RQU 35 
RQU N3  N3  N 0 1 Y N N -117.016 54.148 -46.764 -1.648  5.527  0.083  N3  RQU 36 
RQU N4  N4  N 0 1 Y N N -114.971 53.348 -46.268 -3.259  4.054  0.106  N4  RQU 37 
RQU N5  N5  N 0 1 N N N -112.492 54.888 -47.172 -2.764  1.025  -0.018 N5  RQU 38 
RQU N6  N6  N 0 1 N N N -115.414 57.981 -49.009 1.786   2.153  -0.179 N6  RQU 39 
RQU N7  N7  N 0 1 Y N N -110.267 61.793 -46.468 -7.690  -3.996 1.188  N7  RQU 40 
RQU N8  N8  N 0 1 N N N -115.338 61.533 -48.015 4.131   -0.691 -0.362 N8  RQU 41 
RQU H1  H1  H 0 1 N N N -116.707 52.320 -45.661 -3.737  6.112  0.197  H1  RQU 42 
RQU H2  H2  H 0 1 N N N -118.832 53.157 -46.597 0.116   6.661  0.041  H2  RQU 43 
RQU H5  H3  H 0 1 N N N -118.583 54.717 -44.715 -0.904  8.613  -1.099 H5  RQU 44 
RQU H3  H4  H 0 1 N N N -118.731 56.098 -45.855 -1.172  7.119  -2.028 H3  RQU 45 
RQU H4  H5  H 0 1 N N N -120.108 54.966 -45.632 -2.491  7.810  -1.054 H4  RQU 46 
RQU H7  H6  H 0 1 N N N -120.119 54.580 -48.112 -0.979  6.976  2.244  H7  RQU 47 
RQU H8  H7  H 0 1 N N N -118.654 55.575 -48.409 -0.791  8.529  1.396  H8  RQU 48 
RQU H6  H8  H 0 1 N N N -118.681 53.848 -48.900 -2.379  7.726  1.441  H6  RQU 49 
RQU H10 H9  H 0 1 N N N -110.450 54.879 -47.554 -1.780  -0.650 0.773  H10 RQU 50 
RQU H11 H10 H 0 1 N N N -111.474 55.633 -48.823 -1.860  -0.590 -1.004 H11 RQU 51 
RQU H13 H11 H 0 1 N N N -114.231 59.076 -47.692 1.648   0.283  -1.120 H13 RQU 52 
RQU H14 H12 H 0 1 N N N -114.075 59.519 -49.426 1.722   0.230  0.658  H14 RQU 53 
RQU H15 H13 H 0 1 N N N -112.063 57.935 -48.708 -3.691  -1.375 2.079  H15 RQU 54 
RQU H16 H14 H 0 1 N N N -111.595 60.156 -47.801 -5.736  -2.741 2.135  H16 RQU 55 
RQU H17 H15 H 0 1 N N N -109.456 58.382 -44.568 -5.918  -2.613 -2.145 H17 RQU 56 
RQU H18 H16 H 0 1 N N N -109.920 56.163 -45.491 -3.877  -1.239 -2.181 H18 RQU 57 
RQU H19 H17 H 0 1 N N N -109.874 60.194 -43.547 -7.415  -3.611 -2.115 H19 RQU 58 
RQU H20 H18 H 0 1 N N N -109.430 62.499 -42.780 -9.478  -4.992 -2.038 H20 RQU 59 
RQU H21 H19 H 0 1 N N N -109.518 64.354 -44.419 -10.352 -5.706 0.176  H21 RQU 60 
RQU H22 H20 H 0 1 N N N -110.052 63.844 -46.747 -9.162  -5.032 2.221  H22 RQU 61 
RQU H24 H21 H 0 1 N N N -113.532 60.973 -47.128 6.043   -0.423 0.458  H24 RQU 62 
RQU H25 H22 H 0 1 N N N -113.872 62.737 -47.142 5.969   -0.370 -1.320 H25 RQU 63 
RQU H27 H23 H 0 1 N N N -112.715 60.968 -49.259 5.535   -2.849 0.407  H27 RQU 64 
RQU H26 H24 H 0 1 N N N -112.272 62.638 -48.765 5.460   -2.796 -1.371 H26 RQU 65 
RQU H28 H25 H 0 1 N N N -115.437 65.374 -51.160 10.128  -2.721 1.454  H28 RQU 66 
RQU H29 H26 H 0 1 N N N -116.062 63.892 -53.023 11.231  -2.987 -0.730 H29 RQU 67 
RQU H30 H27 H 0 1 N N N -115.344 61.547 -53.040 9.895   -2.963 -2.797 H30 RQU 68 
RQU H31 H28 H 0 1 N N N -113.996 60.666 -51.186 7.453   -2.678 -2.685 H31 RQU 69 
RQU H32 H29 H 0 1 N N N -114.507 65.844 -47.484 9.118   -1.614 2.916  H32 RQU 70 
RQU H33 H30 H 0 1 N N N -115.451 66.026 -49.002 7.777   -2.295 3.869  H33 RQU 71 
RQU H34 H31 H 0 1 N N N -115.729 64.607 -47.936 8.912   -3.378 3.028  H34 RQU 72 
RQU H9  H32 H 0 1 N N N -112.452 53.934 -47.468 -3.697  1.288  0.033  H9  RQU 73 
RQU H12 H33 H 0 1 N N N -116.398 58.161 -48.991 2.500   2.810  -0.189 H12 RQU 74 
RQU H23 H34 H 0 1 N N N -115.997 62.275 -47.892 3.550   -1.468 -0.361 H23 RQU 75 
# 
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 
RQU C29 C28 DOUB Y N 1  
RQU C29 C30 SING Y N 2  
RQU C28 C27 SING Y N 3  
RQU C30 C25 DOUB Y N 4  
RQU C27 C26 DOUB Y N 5  
RQU C26 C25 SING Y N 6  
RQU C26 O2  SING N N 7  
RQU C25 C24 SING N N 8  
RQU O2  C31 SING N N 9  
RQU N6  C10 SING N N 10 
RQU N6  C1  SING N N 11 
RQU C24 C23 SING N N 12 
RQU O1  C11 DOUB N N 13 
RQU C10 C11 SING N N 14 
RQU C11 N8  SING N N 15 
RQU C1  N1  DOUB Y N 16 
RQU C1  N2  SING Y N 17 
RQU C8  C6  SING N N 18 
RQU N1  C4  SING Y N 19 
RQU N8  C23 SING N N 20 
RQU N2  C2  DOUB Y N 21 
RQU C13 C14 DOUB Y N 22 
RQU C13 C12 SING Y N 23 
RQU C9  N5  SING N N 24 
RQU C9  C12 SING N N 25 
RQU C4  N5  SING N N 26 
RQU C4  C3  DOUB Y N 27 
RQU C2  C3  SING Y N 28 
RQU C2  N3  SING Y N 29 
RQU C14 C15 SING Y N 30 
RQU C12 C17 DOUB Y N 31 
RQU C3  N4  SING Y N 32 
RQU C6  N3  SING N N 33 
RQU C6  C7  SING N N 34 
RQU N3  C5  SING Y N 35 
RQU N7  C22 DOUB Y N 36 
RQU N7  C18 SING Y N 37 
RQU N4  C5  DOUB Y N 38 
RQU C15 C18 SING N N 39 
RQU C15 C16 DOUB Y N 40 
RQU C22 C21 SING Y N 41 
RQU C17 C16 SING Y N 42 
RQU C18 C19 DOUB Y N 43 
RQU C21 C20 DOUB Y N 44 
RQU C19 C20 SING Y N 45 
RQU C5  H1  SING N N 46 
RQU C6  H2  SING N N 47 
RQU C7  H5  SING N N 48 
RQU C7  H3  SING N N 49 
RQU C7  H4  SING N N 50 
RQU C8  H7  SING N N 51 
RQU C8  H8  SING N N 52 
RQU C8  H6  SING N N 53 
RQU C9  H10 SING N N 54 
RQU C9  H11 SING N N 55 
RQU C10 H13 SING N N 56 
RQU C10 H14 SING N N 57 
RQU C13 H15 SING N N 58 
RQU C14 H16 SING N N 59 
RQU C16 H17 SING N N 60 
RQU C17 H18 SING N N 61 
RQU C19 H19 SING N N 62 
RQU C20 H20 SING N N 63 
RQU C21 H21 SING N N 64 
RQU C22 H22 SING N N 65 
RQU C23 H24 SING N N 66 
RQU C23 H25 SING N N 67 
RQU C24 H27 SING N N 68 
RQU C24 H26 SING N N 69 
RQU C27 H28 SING N N 70 
RQU C28 H29 SING N N 71 
RQU C29 H30 SING N N 72 
RQU C30 H31 SING N N 73 
RQU C31 H32 SING N N 74 
RQU C31 H33 SING N N 75 
RQU C31 H34 SING N N 76 
RQU N5  H9  SING N N 77 
RQU N6  H12 SING N N 78 
RQU N8  H23 SING N N 79 
# 
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 
RQU InChI            InChI                1.06  "InChI=1S/C31H34N8O2/c1-21(2)39-20-36-28-29(34-18-22-11-13-23(14-12-22)25-9-6-7-16-32-25)37-31(38-30(28)39)35-19-27(40)33-17-15-24-8-4-5-10-26(24)41-3/h4-14,16,20-21H,15,17-19H2,1-3H3,(H,33,40)(H2,34,35,37,38)" 
RQU InChIKey         InChI                1.06  FAZBCDJEMSESAO-UHFFFAOYSA-N                                                                                                                                                                                        
RQU SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2"                                                                                                                                                   
RQU SMILES           CACTVS               3.385 "COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2"                                                                                                                                                   
RQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC"                                                                                                                                                     
RQU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           RQU 
_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        "~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RQU "Create component"   2022-12-06 PDBE 
RQU "Other modification" 2023-09-08 PDBE 
RQU "Initial release"    2023-09-13 RCSB 
# 
