data_HY8
#

_chem_comp.id                                   HY8
_chem_comp.name                                 "(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H38 N12 O9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-03
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       674.666
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HY8
_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       6QDX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HY8  C4   C1   C  0  1  N  N  S  10.068   5.238  17.178   7.678   1.043  -0.328  C4   HY8   1  
HY8  C14  C2   C  0  1  N  N  N  14.911   0.810  19.575  -4.120  -1.961  -1.415  C14  HY8   2  
HY8  C5   C3   C  0  1  N  N  N  10.215   8.728  17.574  10.468   1.000   2.020  C5   HY8   3  
HY8  C6   C4   C  0  1  Y  N  N  11.228   3.412  15.710   5.312   0.594  -1.109  C6   HY8   4  
HY8  C11  C5   C  0  1  N  N  N  13.950  -0.120  16.336   0.631  -0.710  -1.521  C11  HY8   5  
HY8  C7   C6   C  0  1  Y  N  N  12.192   2.430  15.959   4.181   0.022  -0.504  C7   HY8   6  
HY8  C8   C7   C  0  1  Y  N  N  11.805   3.542  17.799   5.782  -0.016   0.958  C8   HY8   7  
HY8  C9   C8   C  0  1  Y  N  N  11.112   2.703  13.505   4.100   0.912  -3.035  C9   HY8   8  
HY8  C10  C9   C  0  1  Y  N  N  12.599   1.577  14.892   2.999  -0.069  -1.260  C10  HY8   9  
HY8  C12  C10  C  0  1  N  N  N  15.399   0.194  16.750  -0.479  -1.359  -0.692  C12  HY8  10  
HY8  C13  C11  C  0  1  N  N  N  15.909  -0.758  17.852  -1.756  -1.448  -1.531  C13  HY8  11  
HY8  N1   N1   N  0  1  Y  N  N  10.996   4.062  16.877   6.306   0.557  -0.163  N1   HY8  12  
HY8  N2   N2   N  0  1  Y  N  N  12.527   2.556  17.269   4.535  -0.329   0.755  N2   HY8  13  
HY8  C3   C12  C  0  1  N  N  R   8.797   5.185  17.389   8.559  -0.044  -0.982  C3   HY8  14  
HY8  N3   N3   N  0  1  Y  N  N  10.709   3.525  14.474   5.227   1.022  -2.364  N3   HY8  15  
HY8  C1   C13  C  0  1  N  N  S   9.793   7.213  17.568   9.710   1.267   0.718  C1   HY8  16  
HY8  C15  C14  C  0  1  N  N  N  15.490  -1.396  20.159  -2.503  -3.473  -0.433  C15  HY8  17  
HY8  C16  C15  C  0  1  N  N  N  16.763  -1.948  20.821  -3.400  -3.967   0.703  C16  HY8  18  
HY8  C17  C16  C  0  1  N  N  S  16.629  -2.238  22.330  -2.979  -5.381   1.108  C17  HY8  19  
HY8  C18  C17  C  0  1  N  N  N  17.164  -1.004  23.021  -3.780  -5.821   2.306  C18  HY8  20  
HY8  C19  C18  C  0  1  N  N  S  15.481   2.289  19.475  -4.652  -0.535  -1.269  C19  HY8  21  
HY8  C2   C19  C  0  1  N  N  S   8.584   6.805  17.766   9.926   0.106  -0.278  C2   HY8  22  
HY8  C20  C20  C  0  1  N  N  S  15.692   3.026  20.558  -5.982  -0.366  -2.048  C20  HY8  23  
HY8  C21  C21  C  0  1  N  N  R  16.737   4.229  19.983  -6.649   0.813  -1.300  C21  HY8  24  
HY8  C22  C22  C  0  1  N  N  R  16.810   4.022  18.748  -5.954   0.830   0.075  C22  HY8  25  
HY8  C23  C23  C  0  1  Y  N  N  15.472   4.642  16.712  -5.766   3.272   0.717  C23  HY8  26  
HY8  C24  C24  C  0  1  Y  N  N  14.325   5.377  16.468  -4.710   4.198   0.719  C24  HY8  27  
HY8  C25  C25  C  0  1  Y  N  N  14.689   5.381  18.607  -3.915   2.316  -0.007  C25  HY8  28  
HY8  C26  C26  C  0  1  Y  N  N  15.705   4.231  14.436  -7.174   4.902   1.517  C26  HY8  29  
HY8  C27  C27  C  0  1  Y  N  N  13.905   5.513  15.129  -4.977   5.508   1.153  C27  HY8  30  
HY8  N10  N4   N  0  1  Y  N  N  16.127   4.087  15.680  -6.970   3.664   1.117  N10  HY8  31  
HY8  N11  N5   N  0  1  Y  N  N  14.608   4.930  14.162  -6.213   5.806   1.541  N11  HY8  32  
HY8  N12  N6   N  0  1  N  N  N  12.724   6.263  14.813  -3.977   6.464   1.178  N12  HY8  33  
HY8  N4   N7   N  0  1  Y  N  N  12.034   1.753  13.697   3.009   0.390  -2.507  N4   HY8  34  
HY8  N5   N8   N  0  1  N  N  N  13.629   0.512  15.048   1.853  -0.624  -0.718  N5   HY8  35  
HY8  N6   N9   N  0  1  N  N  N  15.875  -0.261  19.257  -2.822  -2.071  -0.735  N6   HY8  36  
HY8  N7   N10  N  0  1  N  N  N  15.279  -2.557  22.755  -3.224  -6.304  -0.009  N7   HY8  37  
HY8  N8   N11  N  0  1  Y  N  N  15.668   4.668  18.050  -5.235   2.094   0.255  N8   HY8  38  
HY8  N9   N12  N  0  1  Y  N  N  13.868   5.815  17.661  -3.609   3.551   0.266  N9   HY8  39  
HY8  O1   O1   O  0  1  N  N  N  10.205   6.490  16.267   8.286   1.285   0.960  O1   HY8  40  
HY8  O2   O2   O  0  1  N  N  N  11.609   8.607  17.885  10.351   2.134   2.881  O2   HY8  41  
HY8  O3   O3   O  0  1  N  N  N   7.601   7.370  16.852  10.266  -1.094   0.418  O3   HY8  42  
HY8  O4   O4   O  0  1  N  N  N   7.972   4.897  16.200   8.013  -1.343  -0.742  O4   HY8  43  
HY8  O5   O5   O  0  1  N  N  N  18.183  -0.455  22.494  -4.733  -6.549   2.162  O5   HY8  44  
HY8  O6   O6   O  0  1  N  N  N  16.605  -0.554  24.077  -3.434  -5.403   3.534  O6   HY8  45  
HY8  O7   O7   O  0  1  N  N  N  16.743   2.411  18.617  -5.028  -0.270   0.100  O7   HY8  46  
HY8  O8   O8   O  0  1  N  N  N  16.331   2.428  21.688  -6.781  -1.547  -1.954  O8   HY8  47  
HY8  O9   O9   O  0  1  N  N  N  18.041   4.029  20.612  -8.051   0.581  -1.148  O9   HY8  48  
HY8  H1   H1   H  0  1  N  N  N  10.479   5.611  18.128   7.688   1.952  -0.929  H1   HY8  49  
HY8  H2   H2   H  0  1  N  N  N  14.065   0.724  18.877  -4.825  -2.661  -0.966  H2   HY8  50  
HY8  H3   H3   H  0  1  N  N  N  14.555   0.652  20.604  -3.997  -2.197  -2.472  H3   HY8  51  
HY8  H4   H4   H  0  1  N  N  N  10.057   9.198  16.592  10.046   0.124   2.513  H4   HY8  52  
HY8  H5   H5   H  0  1  N  N  N   9.675   9.298  18.344  11.520   0.820   1.797  H5   HY8  53  
HY8  H6   H6   H  0  1  N  N  N  13.264   0.261  17.106   0.821  -1.313  -2.409  H6   HY8  54  
HY8  H7   H7   H  0  1  N  N  N  13.829  -1.209  16.244   0.322   0.292  -1.821  H7   HY8  55  
HY8  H8   H8   H  0  1  N  N  N  11.866   3.872  18.826   6.322  -0.185   1.877  H8   HY8  56  
HY8  H9   H9   H  0  1  N  N  N  10.675   2.809  12.523   4.064   1.274  -4.052  H9   HY8  57  
HY8  H10  H10  H  0  1  N  N  N  16.049   0.095  15.868  -0.171  -2.360  -0.392  H10  HY8  58  
HY8  H11  H11  H  0  1  N  N  N  15.444   1.227  17.125  -0.670  -0.756   0.196  H11  HY8  59  
HY8  H12  H12  H  0  1  N  N  N  15.296  -1.670  17.810  -2.065  -0.447  -1.831  H12  HY8  60  
HY8  H13  H13  H  0  1  N  N  N  16.954  -1.007  17.615  -1.566  -2.051  -2.418  H13  HY8  61  
HY8  H14  H14  H  0  1  N  N  N   8.494   4.574  18.252   8.658   0.137  -2.052  H14  HY8  62  
HY8  H15  H15  H  0  1  N  N  N  10.423   6.756  18.345  10.033   2.210   0.278  H15  HY8  63  
HY8  H16  H16  H  0  1  N  N  N  14.796  -1.036  20.933  -1.458  -3.551  -0.131  H16  HY8  64  
HY8  H17  H17  H  0  1  N  N  N  15.004  -2.189  19.571  -2.671  -4.083  -1.321  H17  HY8  65  
HY8  H18  H18  H  0  1  N  N  N  17.034  -2.886  20.314  -3.302  -3.300   1.560  H18  HY8  66  
HY8  H19  H19  H  0  1  N  N  N  17.568  -1.211  20.684  -4.437  -3.979   0.369  H19  HY8  67  
HY8  H20  H20  H  0  1  N  N  N  17.291  -3.083  22.572  -1.918  -5.387   1.358  H20  HY8  68  
HY8  H21  H21  H  0  1  N  N  N  14.713   2.818  18.892  -3.912   0.187  -1.613  H21  HY8  69  
HY8  H22  H22  H  0  1  N  N  N   8.248   6.878  18.811  10.701   0.363  -1.001  H22  HY8  70  
HY8  H23  H23  H  0  1  N  N  N  14.772   3.537  20.879  -5.792  -0.109  -3.090  H23  HY8  71  
HY8  H24  H24  H  0  1  N  N  N  16.313   5.206  20.259  -6.474   1.750  -1.830  H24  HY8  72  
HY8  H25  H25  H  0  1  N  N  N  17.757   4.361  18.301  -6.694   0.709   0.866  H25  HY8  73  
HY8  H26  H26  H  0  1  N  N  N  14.581   5.575  19.664  -3.226   1.575  -0.384  H26  HY8  74  
HY8  H27  H27  H  0  1  N  N  N  16.260   3.774  13.630  -8.165   5.188   1.837  H27  HY8  75  
HY8  H28  H28  H  0  1  N  N  N  12.573   6.247  13.825  -3.078   6.233   0.893  H28  HY8  76  
HY8  H29  H29  H  0  1  N  N  N  11.937   5.856  15.277  -4.173   7.364   1.480  H29  HY8  77  
HY8  H30  H30  H  0  1  N  N  N  13.349  -0.231  14.441   1.859  -0.956   0.193  H30  HY8  78  
HY8  H32  H32  H  0  1  N  N  N  15.272  -2.732  23.740  -4.201  -6.316  -0.260  H32  HY8  79  
HY8  H33  H33  H  0  1  N  N  N  14.674  -1.788  22.548  -2.649  -6.068  -0.805  H33  HY8  80  
HY8  H35  H35  H  0  1  N  N  N  12.002   9.471  17.922  10.808   2.035   3.727  H35  HY8  81  
HY8  H36  H36  H  0  1  N  N  N   7.471   8.289  17.055  11.116  -1.055   0.878  H36  HY8  82  
HY8  H37  H37  H  0  1  N  N  N   7.055   4.877  16.448   8.526  -2.064  -1.131  H37  HY8  83  
HY8  H38  H38  H  0  1  N  N  N  17.067   0.221  24.375  -3.978  -5.711   4.272  H38  HY8  84  
HY8  H39  H39  H  0  1  N  N  N  16.414   3.071  22.382  -7.623  -1.491  -2.426  H39  HY8  85  
HY8  H40  H40  H  0  1  N  N  N  17.971   4.189  21.546  -8.529   0.503  -1.985  H40  HY8  86  
#   #
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
HY8  C9   N4   DOUB  Y  N   1  
HY8  C9   N3   SING  Y  N   2  
HY8  N4   C10  SING  Y  N   3  
HY8  N11  C26  DOUB  Y  N   4  
HY8  N11  C27  SING  Y  N   5  
HY8  C26  N10  SING  Y  N   6  
HY8  N3   C6   DOUB  Y  N   7  
HY8  N12  C27  SING  N  N   8  
HY8  C10  N5   SING  N  N   9  
HY8  C10  C7   DOUB  Y  N  10  
HY8  N5   C11  SING  N  N  11  
HY8  C27  C24  DOUB  Y  N  12  
HY8  N10  C23  DOUB  Y  N  13  
HY8  C6   C7   SING  Y  N  14  
HY8  C6   N1   SING  Y  N  15  
HY8  C7   N2   SING  Y  N  16  
HY8  O4   C3   SING  N  N  17  
HY8  O1   C4   SING  N  N  18  
HY8  O1   C1   SING  N  N  19  
HY8  C11  C12  SING  N  N  20  
HY8  C24  C23  SING  Y  N  21  
HY8  C24  N9   SING  Y  N  22  
HY8  C23  N8   SING  Y  N  23  
HY8  C12  C13  SING  N  N  24  
HY8  O3   C2   SING  N  N  25  
HY8  N1   C4   SING  N  N  26  
HY8  N1   C8   SING  Y  N  27  
HY8  C4   C3   SING  N  N  28  
HY8  N2   C8   DOUB  Y  N  29  
HY8  C3   C2   SING  N  N  30  
HY8  C1   C5   SING  N  N  31  
HY8  C1   C2   SING  N  N  32  
HY8  C5   O2   SING  N  N  33  
HY8  N9   C25  DOUB  Y  N  34  
HY8  C13  N6   SING  N  N  35  
HY8  N8   C25  SING  Y  N  36  
HY8  N8   C22  SING  N  N  37  
HY8  O7   C22  SING  N  N  38  
HY8  O7   C19  SING  N  N  39  
HY8  C22  C21  SING  N  N  40  
HY8  N6   C14  SING  N  N  41  
HY8  N6   C15  SING  N  N  42  
HY8  C19  C14  SING  N  N  43  
HY8  C19  C20  SING  N  N  44  
HY8  C21  C20  SING  N  N  45  
HY8  C21  O9   SING  N  N  46  
HY8  C15  C16  SING  N  N  47  
HY8  C20  O8   SING  N  N  48  
HY8  C16  C17  SING  N  N  49  
HY8  C17  N7   SING  N  N  50  
HY8  C17  C18  SING  N  N  51  
HY8  O5   C18  DOUB  N  N  52  
HY8  C18  O6   SING  N  N  53  
HY8  C4   H1   SING  N  N  54  
HY8  C14  H2   SING  N  N  55  
HY8  C14  H3   SING  N  N  56  
HY8  C5   H4   SING  N  N  57  
HY8  C5   H5   SING  N  N  58  
HY8  C11  H6   SING  N  N  59  
HY8  C11  H7   SING  N  N  60  
HY8  C8   H8   SING  N  N  61  
HY8  C9   H9   SING  N  N  62  
HY8  C12  H10  SING  N  N  63  
HY8  C12  H11  SING  N  N  64  
HY8  C13  H12  SING  N  N  65  
HY8  C13  H13  SING  N  N  66  
HY8  C3   H14  SING  N  N  67  
HY8  C1   H15  SING  N  N  68  
HY8  C15  H16  SING  N  N  69  
HY8  C15  H17  SING  N  N  70  
HY8  C16  H18  SING  N  N  71  
HY8  C16  H19  SING  N  N  72  
HY8  C17  H20  SING  N  N  73  
HY8  C19  H21  SING  N  N  74  
HY8  C2   H22  SING  N  N  75  
HY8  C20  H23  SING  N  N  76  
HY8  C21  H24  SING  N  N  77  
HY8  C22  H25  SING  N  N  78  
HY8  C25  H26  SING  N  N  79  
HY8  C26  H27  SING  N  N  80  
HY8  N12  H28  SING  N  N  81  
HY8  N12  H29  SING  N  N  82  
HY8  N5   H30  SING  N  N  83  
HY8  N7   H32  SING  N  N  84  
HY8  N7   H33  SING  N  N  85  
HY8  O2   H35  SING  N  N  86  
HY8  O3   H36  SING  N  N  87  
HY8  O4   H37  SING  N  N  88  
HY8  O6   H38  SING  N  N  89  
HY8  O8   H39  SING  N  N  90  
HY8  O9   H40  SING  N  N  91  
#   #
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
HY8  InChI             InChI                 1.03   "InChI=1S/C27H38N12O9/c28-12(27(45)46)2-5-37(6-13-17(41)19(43)25(47-13)38-10-35-15-21(29)31-8-33-23(15)38)4-1-3-30-22-16-24(34-9-32-22)39(11-36-16)26-20(44)18(42)14(7-40)48-26/h8-14,17-20,25-26,40-44H,1-7,28H2,(H,45,46)(H2,29,31,33)(H,30,32,34)/t12-,13-,14-,17+,18+,19+,20+,25+,26-/m0/s1"  
HY8  InChIKey          InChI                 1.03   BNMNWGQODJWABC-JIDNCIPASA-N  
HY8  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CCN(CCCNc1ncnc2n(cnc12)[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)C[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O"  
HY8  SMILES            CACTVS                3.385  "N[CH](CCN(CCCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O"  
HY8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@@H](O3)CN(CCCNc4c5c(ncn4)n(cn5)[C@@H]6[C@@H]([C@@H]([C@@H](O6)CO)O)O)CC[C@@H](C(=O)O)N)O)O)N"  
HY8  SMILES            "OpenEye OEToolkits"  2.0.6  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNc4c5c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)CCC(C(=O)O)N)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          HY8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HY8  "Create component"  2019-01-03  EBI   
HY8  "Initial release"   2019-03-27  RCSB  
##
