data_UY6
# 
_chem_comp.id                                    UY6 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N11 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-07 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        541.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UY6 
_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        8QG5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
UY6 C2  C1  C 0 1 Y N N N N N 19.887 6.096  8.794  7.949  -1.186 2.002  C2  UY6 1  
UY6 C4  C2  C 0 1 Y N N N N N 17.642 6.394  8.265  6.180  -0.871 0.568  C4  UY6 2  
UY6 C5  C3  C 0 1 Y N N N N N 17.612 5.177  7.593  6.519  -2.063 -0.094 C5  UY6 3  
UY6 C6  C4  C 0 1 Y N N N N N 18.755 4.396  7.520  7.623  -2.793 0.377  C6  UY6 4  
UY6 N9  N1  N 0 1 Y N N N N N 16.416 6.912  8.172  5.076  -0.378 -0.081 N9  UY6 5  
UY6 C8  C5  C 0 1 Y N N N N N 15.662 6.061  7.474  4.774  -1.245 -1.088 C8  UY6 6  
UY6 CAA C6  C 0 1 N N R N N N 14.871 9.990  9.734  2.596  2.196  -0.362 CAA UY6 7  
UY6 CAB C7  C 0 1 N N S N N N 15.055 10.338 8.306  3.843  2.972  -0.840 CAB UY6 8  
UY6 CAD C8  C 0 1 N N R N N N 16.291 9.511  7.964  5.027  2.068  -0.429 CAD UY6 9  
UY6 CAF C9  C 0 1 N N R N N N 15.877 8.223  8.717  4.355  0.854  0.249  CAF UY6 10 
UY6 CAR C10 C 0 1 N N N N N N 13.587 10.638 10.271 1.452  2.357  -1.365 CAR UY6 11 
UY6 CAT C11 C 0 1 N N N N N N 13.586 9.103  12.184 -0.249 2.346  0.359  CAT UY6 12 
UY6 CAU C12 C 0 1 N N N N N N 13.936 11.419 12.627 -0.792 1.609  -1.882 CAU UY6 13 
UY6 CAV C13 C 0 1 N N N N N N 15.400 11.500 12.666 -1.876 0.726  -1.421 CAV UY6 14 
UY6 CAW C14 C 0 1 N N N N N N 16.614 11.600 12.707 -2.740 0.021  -1.053 CAW UY6 15 
UY6 CAX C15 C 0 1 Y N N N N N 18.038 11.713 12.746 -3.794 -0.838 -0.605 CAX UY6 16 
UY6 CAZ C16 C 0 1 N N N N N N 18.424 10.014 14.515 -4.422 0.470  1.471  CAZ UY6 17 
UY6 CBA C17 C 0 1 Y N N N N N 18.448 8.646  13.844 -5.314 1.605  1.037  CBA UY6 18 
UY6 CBB C18 C 0 1 Y N N N N N 17.334 8.189  13.150 -4.831 2.576  0.180  CBB UY6 19 
UY6 CBC C19 C 0 1 Y N N N N N 17.367 6.942  12.540 -5.650 3.614  -0.222 CBC UY6 20 
UY6 CBD C20 C 0 1 Y N N N N N 18.513 6.161  12.627 -6.954 3.680  0.233  CBD UY6 21 
UY6 CBE C21 C 0 1 Y N N N N N 19.627 6.618  13.320 -7.438 2.708  1.089  CBE UY6 22 
UY6 CBF C22 C 0 1 Y N N N N N 19.594 7.865  13.929 -6.618 1.671  1.492  CBF UY6 23 
UY6 CBG C23 C 0 1 Y N N N N N 20.107 11.369 13.317 -5.446 -1.676 0.603  CBG UY6 24 
UY6 CBH C24 C 0 1 Y N N N N N 20.066 12.340 12.328 -5.202 -2.493 -0.517 CBH UY6 25 
UY6 CBJ C25 C 0 1 Y N N N N N 21.254 12.903 11.883 -5.994 -3.644 -0.684 CBJ UY6 26 
UY6 CBM C26 C 0 1 Y N N N N N 22.416 11.479 13.447 -7.123 -3.106 1.256  CBM UY6 27 
UY6 N1  N2  N 0 1 Y N N N N N 19.918 4.862  8.130  8.302  -2.315 1.414  N1  UY6 28 
UY6 N3  N3  N 0 1 Y N N N N N 18.777 6.818  8.845  6.916  -0.475 1.602  N3  UY6 29 
UY6 N6  N4  N 0 1 N N N N N N 18.736 3.230  6.878  8.004  -3.975 -0.235 N6  UY6 30 
UY6 N7  N5  N 0 1 Y N N N N N 16.385 5.004  7.121  5.621  -2.233 -1.094 N7  UY6 31 
UY6 NAS N6  N 0 1 N N N N N N 13.273 10.464 11.712 0.252  1.682  -0.852 NAS UY6 32 
UY6 NAY N7  N 0 1 Y N N N N N 18.850 11.026 13.541 -4.549 -0.641 0.525  NAY UY6 33 
UY6 NBI N8  N 0 1 Y N N N N N 18.787 12.529 12.001 -4.189 -1.932 -1.214 NBI UY6 34 
UY6 NBK N9  N 0 1 N N N N N N 21.256 13.837 10.936 -5.801 -4.485 -1.765 NBK UY6 35 
UY6 NBL N10 N 0 1 Y N N N N N 22.452 12.466 12.453 -6.932 -3.904 0.221  NBL UY6 36 
UY6 NBN N11 N 0 1 Y N N N N N 21.268 10.964 13.851 -6.409 -2.018 1.453  NBN UY6 37 
UY6 OAC O1  O 0 1 N N N N N N 15.366 11.730 8.191  3.926  4.239  -0.185 OAC UY6 38 
UY6 OAE O2  O 0 1 N N N N N N 17.446 10.084 8.572  5.879  2.749  0.495  OAE UY6 39 
UY6 OAQ O3  O 0 1 N N N N N N 14.587 8.579  9.347  3.018  0.817  -0.298 OAQ UY6 40 
UY6 H1  H1  H 0 1 N N N N N N 20.783 6.464  9.272  8.526  -0.836 2.845  H1  UY6 41 
UY6 H2  H2  H 0 1 N N N N N N 14.620 6.209  7.232  3.952  -1.129 -1.779 H2  UY6 42 
UY6 H3  H3  H 0 1 N N N N N N 15.755 10.133 10.373 2.287  2.544  0.624  H3  UY6 43 
UY6 H4  H4  H 0 1 N N N N N N 14.191 10.041 7.693  3.820  3.102  -1.922 H4  UY6 44 
UY6 H5  H5  H 0 1 N N N N N N 16.393 9.340  6.882  5.591  1.755  -1.307 H5  UY6 45 
UY6 H6  H6  H 0 1 N N N N N N 16.533 8.325  9.594  4.319  0.994  1.329  H6  UY6 46 
UY6 H7  H7  H 0 1 N N N N N N 13.660 11.719 10.080 1.239  3.417  -1.507 H7  UY6 47 
UY6 H8  H8  H 0 1 N N N N N N 12.745 10.221 9.699  1.739  1.913  -2.318 H8  UY6 48 
UY6 H9  H9  H 0 1 N N N N N N 13.339 9.019  13.253 -0.502 3.381  0.128  H9  UY6 49 
UY6 H10 H10 H 0 1 N N N N N N 12.995 8.372  11.613 -1.137 1.826  0.718  H10 UY6 50 
UY6 H11 H11 H 0 1 N N N N N N 14.658 8.902  12.039 0.521  2.324  1.130  H11 UY6 51 
UY6 H12 H12 H 0 1 N N N N N N 13.569 12.421 12.360 -0.366 1.211  -2.803 H12 UY6 52 
UY6 H13 H13 H 0 1 N N N N N N 13.605 11.166 13.645 -1.190 2.606  -2.067 H13 UY6 53 
UY6 H14 H14 H 0 1 N N N N N N 19.110 10.016 15.375 -3.387 0.811  1.494  H14 UY6 54 
UY6 H15 H15 H 0 1 N N N N N N 17.404 10.239 14.860 -4.717 0.136  2.466  H15 UY6 55 
UY6 H16 H16 H 0 1 N N N N N N 16.447 8.801  13.085 -3.812 2.524  -0.175 H16 UY6 56 
UY6 H17 H17 H 0 1 N N N N N N 16.505 6.580  12.000 -5.273 4.372  -0.890 H17 UY6 57 
UY6 H18 H18 H 0 1 N N N N N N 18.538 5.191  12.152 -7.595 4.491  -0.081 H18 UY6 58 
UY6 H19 H19 H 0 1 N N N N N N 20.514 6.006  13.385 -8.457 2.760  1.444  H19 UY6 59 
UY6 H20 H20 H 0 1 N N N N N N 20.457 8.227  14.468 -6.997 0.910  2.157  H20 UY6 60 
UY6 H21 H21 H 0 1 N N N N N N 23.339 11.134 13.889 -7.898 -3.354 1.967  H21 UY6 61 
UY6 H22 H22 H 0 1 N N N N N N 19.642 2.808  6.925  7.506  -4.308 -0.998 H22 UY6 62 
UY6 H23 H23 H 0 1 N N N N N N 18.064 2.625  7.306  8.768  -4.470 0.100  H23 UY6 63 
UY6 H25 H25 H 0 1 N N N N N N 22.197 14.120 10.748 -5.113 -4.285 -2.419 H25 UY6 64 
UY6 H26 H26 H 0 1 N N N N N N 20.847 13.467 10.102 -6.353 -5.276 -1.869 H26 UY6 65 
UY6 H27 H27 H 0 1 N N N N N N 14.597 12.245 8.404  4.692  4.769  -0.448 H27 UY6 66 
UY6 H28 H28 H 0 1 N N N N N N 18.210 9.563  8.354  6.281  3.554  0.140  H28 UY6 67 
# 
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 
UY6 N6  C6  SING N N 1  
UY6 N7  C8  DOUB Y N 2  
UY6 N7  C5  SING Y N 3  
UY6 C8  N9  SING Y N 4  
UY6 C6  C5  DOUB Y N 5  
UY6 C6  N1  SING Y N 6  
UY6 C5  C4  SING Y N 7  
UY6 CAD CAB SING N N 8  
UY6 CAD OAE SING N N 9  
UY6 CAD CAF SING N N 10 
UY6 N1  C2  DOUB Y N 11 
UY6 N9  C4  SING Y N 12 
UY6 N9  CAF SING N N 13 
UY6 OAC CAB SING N N 14 
UY6 C4  N3  DOUB Y N 15 
UY6 CAB CAA SING N N 16 
UY6 CAF OAQ SING N N 17 
UY6 C2  N3  SING Y N 18 
UY6 OAQ CAA SING N N 19 
UY6 CAA CAR SING N N 20 
UY6 CAR NAS SING N N 21 
UY6 NBK CBJ SING N N 22 
UY6 NAS CAT SING N N 23 
UY6 NAS CAU SING N N 24 
UY6 CBJ CBH DOUB Y N 25 
UY6 CBJ NBL SING Y N 26 
UY6 NBI CBH SING Y N 27 
UY6 NBI CAX DOUB Y N 28 
UY6 CBH CBG SING Y N 29 
UY6 NBL CBM DOUB Y N 30 
UY6 CBC CBD DOUB Y N 31 
UY6 CBC CBB SING Y N 32 
UY6 CBD CBE SING Y N 33 
UY6 CAU CAV SING N N 34 
UY6 CAV CAW TRIP N N 35 
UY6 CAW CAX SING N N 36 
UY6 CAX NAY SING Y N 37 
UY6 CBB CBA DOUB Y N 38 
UY6 CBG NAY SING Y N 39 
UY6 CBG NBN DOUB Y N 40 
UY6 CBE CBF DOUB Y N 41 
UY6 CBM NBN SING Y N 42 
UY6 NAY CAZ SING N N 43 
UY6 CBA CBF SING Y N 44 
UY6 CBA CAZ SING N N 45 
UY6 C2  H1  SING N N 46 
UY6 C8  H2  SING N N 47 
UY6 CAA H3  SING N N 48 
UY6 CAB H4  SING N N 49 
UY6 CAD H5  SING N N 50 
UY6 CAF H6  SING N N 51 
UY6 CAR H7  SING N N 52 
UY6 CAR H8  SING N N 53 
UY6 CAT H9  SING N N 54 
UY6 CAT H10 SING N N 55 
UY6 CAT H11 SING N N 56 
UY6 CAU H12 SING N N 57 
UY6 CAU H13 SING N N 58 
UY6 CAZ H14 SING N N 59 
UY6 CAZ H15 SING N N 60 
UY6 CBB H16 SING N N 61 
UY6 CBC H17 SING N N 62 
UY6 CBD H18 SING N N 63 
UY6 CBE H19 SING N N 64 
UY6 CBF H20 SING N N 65 
UY6 CBM H21 SING N N 66 
UY6 N6  H22 SING N N 67 
UY6 N6  H23 SING N N 68 
UY6 NBK H25 SING N N 69 
UY6 NBK H26 SING N N 70 
UY6 OAC H27 SING N N 71 
UY6 OAE H28 SING N N 72 
# 
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 
UY6 InChI            InChI                1.06  "InChI=1S/C26H27N11O3/c1-35(11-16-20(38)21(39)26(40-16)37-14-33-18-22(27)29-12-31-24(18)37)9-5-8-17-34-19-23(28)30-13-32-25(19)36(17)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20-21,26,38-39H,9-11H2,1H3,(H2,27,29,31)(H2,28,30,32)/t16-,20-,21-,26-/m1/s1" 
UY6 InChIKey         InChI                1.06  ZVDFDXJRBXGTOT-RRQFZRKBSA-N                                                                                                                                                                                                                             
UY6 SMILES_CANONICAL CACTVS               3.385 "CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                      
UY6 SMILES           CACTVS               3.385 "CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                           
UY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O"                                                                                                                                                                     
UY6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O"                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           UY6 
_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        "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UY6 "Create component" 2023-09-07 PDBE 
UY6 "Initial release"  2025-03-19 RCSB 
# 
