data_RQ5
# 
_chem_comp.id                                    RQ5 
_chem_comp.name                                  "2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N6 O3" 
_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                        414.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RQ5 
_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        8BUT 
_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 
RQ5 C1  C1  C 0 1 N N N -59.576 23.455 -1.858  -1.448 2.685  1.713  C1  RQ5 1  
RQ5 C2  C2  C 0 1 N N N -58.431 23.344 -2.847  -2.362 3.761  1.124  C2  RQ5 2  
RQ5 C3  C3  C 0 1 N N R -58.885 23.297 -4.315  -2.799 3.345  -0.282 C3  RQ5 3  
RQ5 C4  C4  C 0 1 N N N -57.739 23.568 -5.286  -3.610 4.475  -0.920 C4  RQ5 4  
RQ5 C5  C5  C 0 1 Y N N -61.035 24.034 -5.263  -3.025 0.890  -0.161 C5  RQ5 5  
RQ5 C6  C6  C 0 1 Y N N -63.240 23.264 -5.319  -1.079 -0.359 -0.164 C6  RQ5 6  
RQ5 C7  C7  C 0 1 N N N -64.151 22.160 -3.334  1.095  0.801  -0.286 C7  RQ5 7  
RQ5 C8  C8  C 0 1 Y N N -64.526 23.078 -2.193  2.561  0.452  -0.316 C8  RQ5 8  
RQ5 C9  C9  C 0 1 Y N N -65.850 23.232 -1.816  3.195  0.236  -1.526 C9  RQ5 9  
RQ5 C10 C10 C 0 1 Y N N -66.206 24.060 -0.765  4.538  -0.084 -1.556 C10 RQ5 10 
RQ5 C11 C11 C 0 1 Y N N -65.225 24.720 -0.044  5.252  -0.189 -0.370 C11 RQ5 11 
RQ5 C12 C12 C 0 1 N N N -64.841 26.482 1.582   7.244  -0.595 0.861  C12 RQ5 12 
RQ5 C13 C13 C 0 1 N N N -65.676 27.193 2.603   8.713  -0.956 0.631  C13 RQ5 13 
RQ5 C14 C14 C 0 1 Y N N -63.890 24.572 -0.397  4.614  0.028  0.842  C14 RQ5 14 
RQ5 C15 C15 C 0 1 Y N N -63.553 23.749 -1.461  3.271  0.353  0.866  C15 RQ5 15 
RQ5 C17 C16 C 0 1 Y N N -63.626 23.823 -8.776  -2.683 -3.528 0.060  C17 RQ5 16 
RQ5 C19 C17 C 0 1 N N N -60.947 23.732 -10.520 -5.508 -3.964 -1.069 C19 RQ5 17 
RQ5 C21 C18 C 0 1 Y N N -62.100 24.062 -7.228  -3.252 -1.399 -0.035 C21 RQ5 18 
RQ5 C16 C19 C 0 1 Y N N -63.265 23.537 -6.701  -1.855 -1.529 -0.085 C16 RQ5 19 
RQ5 C18 C20 C 0 1 N N N -61.409 24.773 -9.536  -5.162 -3.053 0.111  C18 RQ5 20 
RQ5 C20 C21 C 0 1 N N N -62.021 25.958 -10.274 -5.426 -3.795 1.423  C20 RQ5 21 
RQ5 N1  N1  N 0 1 N N N -59.971 24.265 -4.483  -3.625 2.138  -0.200 N1  RQ5 22 
RQ5 N2  N2  N 0 1 Y N N -62.113 23.527 -4.633  -1.701 0.814  -0.199 N2  RQ5 23 
RQ5 N3  N3  N 0 1 N N N -64.288 22.760 -4.648  0.302  -0.428 -0.204 N3  RQ5 24 
RQ5 N4  N4  N 0 1 Y N N -64.230 23.393 -7.691  -1.574 -2.854 -0.023 N4  RQ5 25 
RQ5 N5  N5  N 0 1 Y N N -62.353 24.249 -8.563  -3.749 -2.676 0.038  N5  RQ5 26 
RQ5 N6  N6  N 0 1 Y N N -60.961 24.333 -6.574  -3.792 -0.185 -0.081 N6  RQ5 27 
RQ5 O1  O1  O 0 1 N N N -58.106 23.258 -6.623  -4.700 4.821  -0.063 O1  RQ5 28 
RQ5 O2  O2  O 0 1 N N N -65.685 25.483 0.996   6.574  -0.504 -0.397 O2  RQ5 29 
RQ5 O3  O3  O 0 1 N N N -67.058 26.910 2.407   9.362  0.109  -0.067 O3  RQ5 30 
RQ5 H1  H1  H 0 1 N N N -59.175 23.483 -0.834  -1.987 1.740  1.765  H1  RQ5 31 
RQ5 H3  H2  H 0 1 N N N -60.143 24.377 -2.055  -0.569 2.568  1.080  H3  RQ5 32 
RQ5 H2  H3  H 0 1 N N N -60.241 22.585 -1.968  -1.137 2.982  2.715  H2  RQ5 33 
RQ5 H5  H4  H 0 1 N N N -57.870 22.424 -2.627  -3.241 3.879  1.758  H5  RQ5 34 
RQ5 H4  H5  H 0 1 N N N -57.772 24.215 -2.715  -1.823 4.707  1.072  H4  RQ5 35 
RQ5 H6  H6  H 0 1 N N N -59.273 22.288 -4.518  -1.918 3.142  -0.891 H6  RQ5 36 
RQ5 H7  H7  H 0 1 N N N -56.875 22.951 -5.000  -2.970 5.346  -1.063 H7  RQ5 37 
RQ5 H8  H8  H 0 1 N N N -57.465 24.632 -5.228  -3.996 4.146  -1.885 H8  RQ5 38 
RQ5 H12 H9  H 0 1 N N N -64.799 21.272 -3.290  0.888  1.425  0.583  H12 RQ5 39 
RQ5 H13 H10 H 0 1 N N N -63.102 21.855 -3.201  0.832  1.343  -1.194 H13 RQ5 40 
RQ5 H14 H11 H 0 1 N N N -66.619 22.696 -2.352  2.639  0.318  -2.448 H14 RQ5 41 
RQ5 H15 H12 H 0 1 N N N -67.247 24.191 -0.508  5.033  -0.252 -2.501 H15 RQ5 42 
RQ5 H16 H13 H 0 1 N N N -63.971 26.011 2.063   6.772  -1.366 1.470  H16 RQ5 43 
RQ5 H17 H14 H 0 1 N N N -64.497 27.189 0.813   7.182  0.363  1.376  H17 RQ5 44 
RQ5 H18 H15 H 0 1 N N N -65.378 26.861 3.608   9.204  -1.113 1.592  H18 RQ5 45 
RQ5 H19 H16 H 0 1 N N N -65.513 28.277 2.512   8.774  -1.869 0.039  H19 RQ5 46 
RQ5 H21 H17 H 0 1 N N N -63.121 25.094 0.153   5.167  -0.054 1.766  H21 RQ5 47 
RQ5 H22 H18 H 0 1 N N N -62.513 23.627 -1.726  2.775  0.526  1.810  H22 RQ5 48 
RQ5 H23 H19 H 0 1 N N N -64.098 23.837 -9.747  -2.751 -4.603 0.134  H23 RQ5 49 
RQ5 H26 H20 H 0 1 N N N -60.508 22.882 -9.977  -4.890 -4.861 -1.028 H26 RQ5 50 
RQ5 H27 H21 H 0 1 N N N -61.804 23.383 -11.114 -6.560 -4.245 -1.015 H27 RQ5 51 
RQ5 H25 H22 H 0 1 N N N -60.191 24.170 -11.189 -5.321 -3.436 -2.003 H25 RQ5 52 
RQ5 H24 H23 H 0 1 N N N -60.523 25.141 -8.997  -5.780 -2.156 0.070  H24 RQ5 53 
RQ5 H28 H24 H 0 1 N N N -62.355 26.712 -9.546  -4.808 -4.692 1.463  H28 RQ5 54 
RQ5 H29 H25 H 0 1 N N N -61.268 26.402 -10.942 -5.179 -3.146 2.263  H29 RQ5 55 
RQ5 H30 H26 H 0 1 N N N -62.882 25.615 -10.867 -6.477 -4.076 1.477  H30 RQ5 56 
RQ5 H10 H27 H 0 1 N N N -59.546 25.099 -4.835  -4.591 2.213  -0.172 H10 RQ5 57 
RQ5 H11 H28 H 0 1 N N N -64.940 23.511 -4.545  0.746  -1.291 -0.178 H11 RQ5 58 
RQ5 H9  H29 H 0 1 N N N -57.374 23.437 -7.202  -5.259 5.533  -0.405 H9  RQ5 59 
RQ5 H20 H30 H 0 1 N N N -67.572 27.368 3.062   10.298 -0.052 -0.247 H20 RQ5 60 
# 
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 
RQ5 C19 C18 SING N N 1  
RQ5 C20 C18 SING N N 2  
RQ5 C18 N5  SING N N 3  
RQ5 C17 N5  SING Y N 4  
RQ5 C17 N4  DOUB Y N 5  
RQ5 N5  C21 SING Y N 6  
RQ5 N4  C16 SING Y N 7  
RQ5 C21 C16 DOUB Y N 8  
RQ5 C21 N6  SING Y N 9  
RQ5 C16 C6  SING Y N 10 
RQ5 O1  C4  SING N N 11 
RQ5 N6  C5  DOUB Y N 12 
RQ5 C6  N3  SING N N 13 
RQ5 C6  N2  DOUB Y N 14 
RQ5 C4  C3  SING N N 15 
RQ5 C5  N2  SING Y N 16 
RQ5 C5  N1  SING N N 17 
RQ5 N3  C7  SING N N 18 
RQ5 N1  C3  SING N N 19 
RQ5 C3  C2  SING N N 20 
RQ5 C7  C8  SING N N 21 
RQ5 C2  C1  SING N N 22 
RQ5 C8  C9  DOUB Y N 23 
RQ5 C8  C15 SING Y N 24 
RQ5 C9  C10 SING Y N 25 
RQ5 C15 C14 DOUB Y N 26 
RQ5 C10 C11 DOUB Y N 27 
RQ5 C14 C11 SING Y N 28 
RQ5 C11 O2  SING N N 29 
RQ5 O2  C12 SING N N 30 
RQ5 C12 C13 SING N N 31 
RQ5 O3  C13 SING N N 32 
RQ5 C1  H1  SING N N 33 
RQ5 C1  H3  SING N N 34 
RQ5 C1  H2  SING N N 35 
RQ5 C2  H5  SING N N 36 
RQ5 C2  H4  SING N N 37 
RQ5 C3  H6  SING N N 38 
RQ5 C4  H7  SING N N 39 
RQ5 C4  H8  SING N N 40 
RQ5 C7  H12 SING N N 41 
RQ5 C7  H13 SING N N 42 
RQ5 C9  H14 SING N N 43 
RQ5 C10 H15 SING N N 44 
RQ5 C12 H16 SING N N 45 
RQ5 C12 H17 SING N N 46 
RQ5 C13 H18 SING N N 47 
RQ5 C13 H19 SING N N 48 
RQ5 C14 H21 SING N N 49 
RQ5 C15 H22 SING N N 50 
RQ5 C17 H23 SING N N 51 
RQ5 C19 H26 SING N N 52 
RQ5 C19 H27 SING N N 53 
RQ5 C19 H25 SING N N 54 
RQ5 C18 H24 SING N N 55 
RQ5 C20 H28 SING N N 56 
RQ5 C20 H29 SING N N 57 
RQ5 C20 H30 SING N N 58 
RQ5 N1  H10 SING N N 59 
RQ5 N3  H11 SING N N 60 
RQ5 O1  H9  SING N N 61 
RQ5 O3  H20 SING N N 62 
# 
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 
RQ5 InChI            InChI                1.06    "InChI=1S/C21H30N6O3/c1-4-16(12-29)24-21-25-19(18-20(26-21)27(13-23-18)14(2)3)22-11-15-5-7-17(8-6-15)30-10-9-28/h5-8,13-14,16,28-29H,4,9-12H2,1-3H3,(H2,22,24,25,26)/t16-/m1/s1" 
RQ5 InChIKey         InChI                1.06    AFLLXNOWMGJTAA-MRXNPFEDSA-N                                                                                                                                                      
RQ5 SMILES_CANONICAL CACTVS               3.385   "CC[C@H](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1"                                                                                                                             
RQ5 SMILES           CACTVS               3.385   "CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1"                                                                                                                              
RQ5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO"                                                                                                                           
RQ5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           RQ5 
_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~{R})-2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RQ5 "Create component"   2022-12-06 PDBE 
RQ5 "Other modification" 2023-09-08 PDBE 
RQ5 "Initial release"    2023-09-13 RCSB 
# 
