data_HZ2
#

_chem_comp.id                                   HZ2
_chem_comp.name                                 "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H36 N12 O9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-04
_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                       660.639
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HZ2
_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       6QE0
_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
HZ2  O22  O1   O  0  1  N  N  N  -21.873   -8.795   8.041   7.267  -1.462   2.564  O22  HZ2   1  
HZ2  O32  O2   O  0  1  N  N  N  -17.208   -2.831   1.540  -5.146  -2.584  -2.984  O32  HZ2   2  
HZ2  C02  C1   C  0  1  N  N  S  -12.167   -4.880   5.351  -2.853   5.270   0.274  C02  HZ2   3  
HZ2  C03  C2   C  0  1  N  N  N  -13.371   -5.806   5.288  -2.929   3.759   0.044  C03  HZ2   4  
HZ2  C04  C3   C  0  1  N  N  N  -13.651   -6.375   3.834  -1.732   3.310  -0.797  C04  HZ2   5  
HZ2  C06  C4   C  0  1  N  N  N  -14.927   -8.229   2.693  -0.530   1.328  -1.495  C06  HZ2   6  
HZ2  C07  C5   C  0  1  N  N  N  -16.348   -8.833   2.415   0.496   1.444  -0.366  C07  HZ2   7  
HZ2  C09  C6   C  0  1  Y  N  N  -18.207  -10.376   3.401   2.870   0.906   0.036  C09  HZ2   8  
HZ2  C10  C7   C  0  1  Y  N  N  -19.079   -9.548   4.211   4.111   0.397  -0.380  C10  HZ2   9  
HZ2  C12  C8   C  0  1  Y  N  N  -20.032   -8.050   5.474   5.835  -0.461  -1.378  C12  HZ2  10  
HZ2  C14  C9   C  0  1  N  N  R  -22.422   -8.946   5.591   7.599  -0.314   0.420  C14  HZ2  11  
HZ2  C16  C10  C  0  1  N  N  R  -24.051   -7.196   5.860   9.701  -1.152  -0.071  C16  HZ2  12  
HZ2  C17  C11  C  0  1  N  N  N  -23.368   -5.853   5.465  10.332  -2.090  -1.102  C17  HZ2  13  
HZ2  C19  C12  C  0  1  N  N  S  -23.695   -7.539   7.114   9.199  -1.965   1.139  C19  HZ2  14  
HZ2  C21  C13  C  0  1  N  N  R  -22.255   -8.061   6.905   7.687  -1.645   1.211  C21  HZ2  15  
HZ2  C23  C14  C  0  1  Y  N  N  -20.412   -9.900   4.384   5.179   0.422   0.533  C23  HZ2  16  
HZ2  C25  C15  C  0  1  Y  N  N  -20.074  -11.755   3.052   3.797   1.388   2.095  C25  HZ2  17  
HZ2  C27  C16  C  0  1  N  N  N  -16.180   -6.451   4.065  -2.886   1.558  -2.005  C27  HZ2  18  
HZ2  C28  C17  C  0  1  N  N  R  -16.384   -5.264   3.034  -3.226   0.068  -1.933  C28  HZ2  19  
HZ2  C30  C18  C  0  1  N  N  R  -18.237   -5.053   1.518  -4.549  -1.487  -0.883  C30  HZ2  20  
HZ2  C31  C19  C  0  1  N  N  R  -17.994   -3.737   2.335  -5.183  -1.339  -2.284  C31  HZ2  21  
HZ2  C33  C20  C  0  1  N  N  S  -17.215   -4.291   3.533  -4.293  -0.293  -2.990  C33  HZ2  22  
HZ2  C36  C21  C  0  1  Y  N  N  -20.365   -5.432   2.829  -6.195  -0.676   0.850  C36  HZ2  23  
HZ2  C38  C22  C  0  1  Y  N  N  -21.038   -7.317   1.986  -7.092  -2.536   1.513  C38  HZ2  24  
HZ2  C39  C23  C  0  1  Y  N  N  -21.614   -8.517   1.566  -7.816  -3.586   2.104  C39  HZ2  25  
HZ2  C42  C24  C  0  1  Y  N  N  -19.864   -8.841   0.055  -6.667  -5.081   0.773  C42  HZ2  26  
HZ2  C44  C25  C  0  1  Y  N  N  -19.827   -6.952   1.371  -6.138  -2.858   0.534  C44  HZ2  27  
HZ2  C45  C26  C  0  1  N  N  N  -12.487   -3.473   4.838  -4.097   5.732   0.989  C45  HZ2  28  
HZ2  N01  N1   N  0  1  N  N  N  -11.700   -4.808   6.749  -1.673   5.582   1.092  N01  HZ2  29  
HZ2  N05  N2   N  0  1  N  N  N  -14.900   -7.248   3.869  -1.820   1.864  -1.042  N05  HZ2  30  
HZ2  N08  N3   N  0  1  N  N  N  -16.765  -10.035   3.193   1.782   0.908  -0.819  N08  HZ2  31  
HZ2  N11  N4   N  0  1  Y  N  N  -18.889   -8.402   4.901   4.579  -0.154  -1.526  N11  HZ2  32  
HZ2  N13  N5   N  0  1  Y  N  N  -20.964   -8.959   5.192   6.252  -0.126  -0.125  N13  HZ2  33  
HZ2  N24  N6   N  0  1  Y  N  N  -20.905  -11.011   3.789   4.979   0.922   1.748  N24  HZ2  34  
HZ2  N26  N7   N  0  1  Y  N  N  -18.768  -11.443   2.874   2.764   1.382   1.273  N26  HZ2  35  
HZ2  N35  N8   N  0  1  Y  N  N  -19.445   -5.801   1.912  -5.591  -1.665   0.132  N35  HZ2  36  
HZ2  N37  N9   N  0  1  Y  N  N  -21.329   -6.350   2.886  -7.073  -1.190   1.662  N37  HZ2  37  
HZ2  N40  N10  N  0  1  N  N  N  -22.877   -9.004   2.122  -8.763  -3.331   3.080  N40  HZ2  38  
HZ2  N41  N11  N  0  1  Y  N  N  -21.002   -9.235   0.614  -7.569  -4.829   1.704  N41  HZ2  39  
HZ2  N43  N12  N  0  1  Y  N  N  -19.269   -7.721   0.420  -5.957  -4.132   0.201  N43  HZ2  40  
HZ2  O15  O3   O  0  1  N  N  N  -23.434   -8.385   4.944   8.561  -0.489  -0.642  O15  HZ2  41  
HZ2  O18  O4   O  0  1  N  N  N  -23.789   -5.533   4.200  10.897  -1.319  -2.164  O18  HZ2  42  
HZ2  O20  O5   O  0  1  N  N  N  -24.554   -8.595   7.586   9.858  -1.541   2.334  O20  HZ2  43  
HZ2  O29  O6   O  0  1  N  N  N  -17.154   -5.810   1.716  -3.842  -0.247  -0.665  O29  HZ2  44  
HZ2  O34  O7   O  0  1  N  N  N  -16.544   -3.267   4.178  -3.677  -0.860  -4.149  O34  HZ2  45  
HZ2  O46  O8   O  0  1  N  N  N  -12.388   -3.206   3.563  -4.066   5.945   2.178  O46  HZ2  46  
HZ2  O47  O9   O  0  1  N  N  N  -12.860   -2.542   5.670  -5.238   5.908   0.304  O47  HZ2  47  
HZ2  H1   H1   H  0  1  N  N  N  -21.792   -8.209   8.785   7.305  -2.267   3.099  H1   HZ2  48  
HZ2  H2   H2   H  0  1  N  N  N  -17.056   -2.030   2.028  -5.531  -2.548  -3.871  H2   HZ2  49  
HZ2  H3   H3   H  0  1  N  N  N  -11.367   -5.304   4.726  -2.775   5.780  -0.686  H3   HZ2  50  
HZ2  H4   H4   H  0  1  N  N  N  -14.258   -5.248   5.621  -2.912   3.244   1.005  H4   HZ2  51  
HZ2  H5   H5   H  0  1  N  N  N  -13.195   -6.654   5.967  -3.853   3.517  -0.481  H5   HZ2  52  
HZ2  H6   H6   H  0  1  N  N  N  -12.791   -6.976   3.502  -1.737   3.841  -1.749  H6   HZ2  53  
HZ2  H7   H7   H  0  1  N  N  N  -13.806   -5.539   3.135  -0.809   3.532  -0.262  H7   HZ2  54  
HZ2  H8   H8   H  0  1  N  N  N  -14.234   -9.055   2.912  -0.185   1.894  -2.360  H8   HZ2  55  
HZ2  H9   H9   H  0  1  N  N  N  -14.591   -7.699   1.790  -0.650   0.280  -1.772  H9   HZ2  56  
HZ2  H10  H10  H  0  1  N  N  N  -17.085   -8.041   2.617   0.615   2.491  -0.090  H10  HZ2  57  
HZ2  H11  H11  H  0  1  N  N  N  -16.385   -9.105   1.350   0.150   0.877   0.498  H11  HZ2  58  
HZ2  H12  H12  H  0  1  N  N  N  -20.183   -7.165   6.075   6.455  -0.915  -2.137  H12  HZ2  59  
HZ2  H13  H13  H  0  1  N  N  N  -22.691   -9.961   5.920   7.876   0.528   1.054  H13  HZ2  60  
HZ2  H14  H14  H  0  1  N  N  N  -25.138   -7.136   5.706  10.433  -0.414   0.256  H14  HZ2  61  
HZ2  H15  H15  H  0  1  N  N  N  -22.274   -5.970   5.479  11.114  -2.680  -0.625  H15  HZ2  62  
HZ2  H16  H16  H  0  1  N  N  N  -23.661   -5.061   6.170   9.568  -2.756  -1.503  H16  HZ2  63  
HZ2  H17  H17  H  0  1  N  N  N  -23.688   -6.686   7.808   9.358  -3.031   0.975  H17  HZ2  64  
HZ2  H18  H18  H  0  1  N  N  N  -21.573   -7.223   6.700   7.100  -2.425   0.725  H18  HZ2  65  
HZ2  H19  H19  H  0  1  N  N  N  -20.461  -12.644   2.577   3.668   1.787   3.090  H19  HZ2  66  
HZ2  H20  H20  H  0  1  N  N  N  -16.167   -6.026   5.079  -2.549   1.805  -3.011  H20  HZ2  67  
HZ2  H21  H21  H  0  1  N  N  N  -17.032   -7.140   3.967  -3.773   2.145  -1.765  H21  HZ2  68  
HZ2  H22  H22  H  0  1  N  N  N  -15.402   -4.867   2.735  -2.328  -0.533  -2.079  H22  HZ2  69  
HZ2  H23  H23  H  0  1  N  N  N  -18.327   -4.773   0.458  -3.856  -2.327  -0.865  H23  HZ2  70  
HZ2  H24  H24  H  0  1  N  N  N  -18.951   -3.297   2.654  -6.209  -0.978  -2.203  H24  HZ2  71  
HZ2  H25  H25  H  0  1  N  N  N  -17.943   -4.744   4.222  -4.877   0.587  -3.259  H25  HZ2  72  
HZ2  H26  H26  H  0  1  N  N  N  -20.326   -4.532   3.424  -5.974   0.377   0.762  H26  HZ2  73  
HZ2  H27  H27  H  0  1  N  N  N  -19.415   -9.451  -0.715  -6.495  -6.107   0.481  H27  HZ2  74  
HZ2  H28  H28  H  0  1  N  N  N  -11.492   -5.729   7.079  -1.722   5.120   1.988  H28  HZ2  75  
HZ2  H29  H29  H  0  1  N  N  N  -10.876   -4.243   6.796  -0.823   5.340   0.607  H29  HZ2  76  
HZ2  H32  H32  H  0  1  N  N  N  -16.353  -10.823   2.735   1.871   0.555  -1.718  H32  HZ2  77  
HZ2  H33  H33  H  0  1  N  N  N  -23.125   -9.867   1.682  -8.934  -2.419   3.364  H33  HZ2  78  
HZ2  H34  H34  H  0  1  N  N  N  -22.774   -9.149   3.106  -9.256  -4.064   3.481  H34  HZ2  79  
HZ2  H35  H35  H  0  1  N  N  N  -23.388   -4.715   3.930  11.315  -1.849  -2.856  H35  HZ2  80  
HZ2  H36  H36  H  0  1  N  N  N  -24.303   -8.837   8.470  10.817  -1.664   2.320  H36  HZ2  81  
HZ2  H37  H37  H  0  1  N  N  N  -16.064   -3.619   4.919  -4.302  -1.105  -4.846  H37  HZ2  82  
HZ2  H38  H38  H  0  1  N  N  N  -13.020   -1.736   5.193  -5.989   6.277   0.790  H38  HZ2  83  
#   #
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
HZ2  C42  N43  DOUB  Y  N   1  
HZ2  C42  N41  SING  Y  N   2  
HZ2  N43  C44  SING  Y  N   3  
HZ2  N41  C39  DOUB  Y  N   4  
HZ2  C44  N35  SING  Y  N   5  
HZ2  C44  C38  DOUB  Y  N   6  
HZ2  C30  O29  SING  N  N   7  
HZ2  C30  N35  SING  N  N   8  
HZ2  C30  C31  SING  N  N   9  
HZ2  O32  C31  SING  N  N  10  
HZ2  C39  C38  SING  Y  N  11  
HZ2  C39  N40  SING  N  N  12  
HZ2  O29  C28  SING  N  N  13  
HZ2  N35  C36  SING  Y  N  14  
HZ2  C38  N37  SING  Y  N  15  
HZ2  C31  C33  SING  N  N  16  
HZ2  C07  C06  SING  N  N  17  
HZ2  C07  N08  SING  N  N  18  
HZ2  C06  N05  SING  N  N  19  
HZ2  C36  N37  DOUB  Y  N  20  
HZ2  N26  C25  DOUB  Y  N  21  
HZ2  N26  C09  SING  Y  N  22  
HZ2  C28  C33  SING  N  N  23  
HZ2  C28  C27  SING  N  N  24  
HZ2  C25  N24  SING  Y  N  25  
HZ2  N08  C09  SING  N  N  26  
HZ2  C09  C10  DOUB  Y  N  27  
HZ2  C33  O34  SING  N  N  28  
HZ2  O46  C45  DOUB  N  N  29  
HZ2  N24  C23  DOUB  Y  N  30  
HZ2  C04  N05  SING  N  N  31  
HZ2  C04  C03  SING  N  N  32  
HZ2  N05  C27  SING  N  N  33  
HZ2  O18  C17  SING  N  N  34  
HZ2  C10  C23  SING  Y  N  35  
HZ2  C10  N11  SING  Y  N  36  
HZ2  C23  N13  SING  Y  N  37  
HZ2  C45  C02  SING  N  N  38  
HZ2  C45  O47  SING  N  N  39  
HZ2  N11  C12  DOUB  Y  N  40  
HZ2  O15  C14  SING  N  N  41  
HZ2  O15  C16  SING  N  N  42  
HZ2  N13  C12  SING  Y  N  43  
HZ2  N13  C14  SING  N  N  44  
HZ2  C03  C02  SING  N  N  45  
HZ2  C02  N01  SING  N  N  46  
HZ2  C17  C16  SING  N  N  47  
HZ2  C14  C21  SING  N  N  48  
HZ2  C16  C19  SING  N  N  49  
HZ2  C21  C19  SING  N  N  50  
HZ2  C21  O22  SING  N  N  51  
HZ2  C19  O20  SING  N  N  52  
HZ2  O22  H1   SING  N  N  53  
HZ2  O32  H2   SING  N  N  54  
HZ2  C02  H3   SING  N  N  55  
HZ2  C03  H4   SING  N  N  56  
HZ2  C03  H5   SING  N  N  57  
HZ2  C04  H6   SING  N  N  58  
HZ2  C04  H7   SING  N  N  59  
HZ2  C06  H8   SING  N  N  60  
HZ2  C06  H9   SING  N  N  61  
HZ2  C07  H10  SING  N  N  62  
HZ2  C07  H11  SING  N  N  63  
HZ2  C12  H12  SING  N  N  64  
HZ2  C14  H13  SING  N  N  65  
HZ2  C16  H14  SING  N  N  66  
HZ2  C17  H15  SING  N  N  67  
HZ2  C17  H16  SING  N  N  68  
HZ2  C19  H17  SING  N  N  69  
HZ2  C21  H18  SING  N  N  70  
HZ2  C25  H19  SING  N  N  71  
HZ2  C27  H20  SING  N  N  72  
HZ2  C27  H21  SING  N  N  73  
HZ2  C28  H22  SING  N  N  74  
HZ2  C30  H23  SING  N  N  75  
HZ2  C31  H24  SING  N  N  76  
HZ2  C33  H25  SING  N  N  77  
HZ2  C36  H26  SING  N  N  78  
HZ2  C42  H27  SING  N  N  79  
HZ2  N01  H28  SING  N  N  80  
HZ2  N01  H29  SING  N  N  81  
HZ2  N08  H32  SING  N  N  82  
HZ2  N40  H33  SING  N  N  83  
HZ2  N40  H34  SING  N  N  84  
HZ2  O18  H35  SING  N  N  85  
HZ2  O20  H36  SING  N  N  86  
HZ2  O34  H37  SING  N  N  87  
HZ2  O47  H38  SING  N  N  88  
#   #
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
HZ2  InChI             InChI                 1.03   "InChI=1S/C26H36N12O9/c27-11(26(44)45)1-3-36(5-12-16(40)18(42)24(46-12)37-9-34-14-20(28)30-7-32-22(14)37)4-2-29-21-15-23(33-8-31-21)38(10-35-15)25-19(43)17(41)13(6-39)47-25/h7-13,16-19,24-25,39-43H,1-6,27H2,(H,44,45)(H2,28,30,32)(H,29,31,33)/t11-,12+,13+,16+,17+,18+,19+,24+,25+/m0/s1"  
HZ2  InChIKey          InChI                 1.03   UAGVZMOWWSWEAM-CZUOOHDMSA-N  
HZ2  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CCN(CCNc1ncnc2n(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"  
HZ2  SMILES            CACTVS                3.385  "N[CH](CCN(CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O"  
HZ2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CCNc4c5c(ncn4)n(cn5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)O)O)N"  
HZ2  SMILES            "OpenEye OEToolkits"  2.0.6  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCNc4c5c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          HZ2
_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~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]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
HZ2  "Create component"  2019-01-04  EBI   
HZ2  "Initial release"   2019-03-27  RCSB  
##
