data_Q9N
#

_chem_comp.id                                   Q9N
_chem_comp.name                                 "~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H34 N12 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-28
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       654.634
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q9N
_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       6Z65
_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
Q9N  O3   O1   O  0  1  N  N  N  19.108   7.131  16.013  -6.486   1.655   2.406  O3   Q9N   1  
Q9N  C4   C1   C  0  1  N  N  N  16.521   7.393  13.341  -3.829   2.791   0.758  C4   Q9N   2  
Q9N  C5   C2   C  0  1  N  N  R  17.928   7.428  13.908  -4.907   1.727   0.541  C5   Q9N   3  
Q9N  O4   O2   O  0  1  N  N  N  14.203   9.465  11.965   0.710  -0.264   1.744  O4   Q9N   4  
Q9N  C6   C3   C  0  1  N  N  R  19.292   9.317  14.050  -5.260  -0.476   0.002  C6   Q9N   5  
Q9N  N1   N1   N  0  1  N  N  N  15.735   6.273  13.839  -3.566   3.484  -0.506  N1   Q9N   6  
Q9N  C7   C4   C  0  1  N  N  R  18.383   9.328  15.277  -5.529  -0.414   1.522  C7   Q9N   7  
Q9N  C8   C5   C  0  1  N  N  S  18.050   7.840  15.377  -5.291   1.069   1.885  C8   Q9N   8  
Q9N  N2   N2   N  0  1  Y  N  N  19.449  10.587  13.358  -4.595  -1.734  -0.347  N2   Q9N   9  
Q9N  C9   C6   C  0  1  Y  N  N  18.462  11.422  12.858  -3.279  -2.050  -0.116  C9   Q9N  10  
Q9N  O5   O3   O  0  1  N  N  N  15.866   8.391   9.869   3.525  -0.501   1.032  O5   Q9N  11  
Q9N  C10  C7   C  0  1  Y  N  N  20.318  12.349  12.355  -4.159  -3.783  -1.091  C10  Q9N  12  
Q9N  O6   O4   O  0  1  N  N  N  17.799  10.342   7.841   6.398  -0.475   3.102  O6   Q9N  13  
Q9N  C11  C8   C  0  1  Y  N  N  20.650  11.183  13.029  -5.173  -2.817  -0.960  C11  Q9N  14  
Q9N  C12  C9   C  0  1  Y  N  N  22.806  11.537  12.756  -6.649  -4.258  -1.975  C12  Q9N  15  
Q9N  N3   N3   N  0  1  Y  N  N  18.939  12.499  12.259  -3.031  -3.260  -0.560  N3   Q9N  16  
Q9N  C13  C10  C  0  1  Y  N  N  21.385  13.128  11.866  -4.485  -5.009  -1.699  C13  Q9N  17  
Q9N  O7   O5   O  0  1  N  N  N  15.529  11.586   8.309   4.304   0.087   4.436  O7   Q9N  18  
Q9N  C14  C11  C  0  1  N  N  N  17.079  11.087  12.927  -2.322  -1.190   0.513  C14  Q9N  19  
Q9N  C15  C12  C  0  1  N  N  N  15.907  10.861  12.912  -1.537  -0.485   1.028  C15  Q9N  20  
Q9N  N4   N4   N  0  1  Y  N  N  21.881  10.722  13.267  -6.391  -3.096  -1.412  N4   Q9N  21  
Q9N  N    N5   N  0  1  N  N  N  15.040   4.139  17.713   0.013   7.990  -2.749  N    Q9N  22  
Q9N  C    C13  C  0  1  N  N  N  14.648   4.534  16.357  -1.022   6.969  -2.958  C    Q9N  23  
Q9N  O    O6   O  0  1  N  N  N  16.576   4.762  12.405  -2.037   4.780   0.446  O    Q9N  24  
Q9N  C1   C14  C  0  1  N  N  N  15.195   3.597  15.296  -1.297   6.245  -1.638  C1   Q9N  25  
Q9N  C16  C15  C  0  1  N  N  N  14.476  10.579  12.809  -0.553   0.399   1.675  C16  Q9N  26  
Q9N  C17  C16  C  0  1  N  N  N  14.070   9.846  10.596   1.741   0.512   2.358  C17  Q9N  27  
Q9N  C18  C17  C  0  1  N  N  R  15.407   9.754   9.902   3.042  -0.293   2.377  C18  Q9N  28  
Q9N  C19  C18  C  0  1  N  N  R  16.925   8.340   8.931   4.931  -0.801   1.175  C19  Q9N  29  
Q9N  C2   C19  C  0  1  N  N  N  14.844   4.031  13.879  -2.375   5.181  -1.855  C2   Q9N  30  
Q9N  C20  C20  C  0  1  N  N  R  16.683   9.461   7.901   5.432   0.168   2.269  C20  Q9N  31  
Q9N  C21  C21  C  0  1  N  N  S  15.429  10.172   8.438   4.161   0.509   3.079  C21  Q9N  32  
Q9N  C22  C22  C  0  1  Y  N  N  15.997   6.344   7.661   5.232   0.278  -1.087  C22  Q9N  33  
Q9N  C23  C23  C  0  1  Y  N  N  17.680   5.049   7.611   7.099  -0.602  -1.752  C23  Q9N  34  
Q9N  C24  C24  C  0  1  Y  N  N  18.071   6.167   8.330   6.820  -1.125  -0.478  C24  Q9N  35  
Q9N  C25  C25  C  0  1  Y  N  N  20.093   5.355   8.656   8.759  -2.355  -0.579  C25  Q9N  36  
Q9N  C26  C26  C  0  1  Y  N  N  18.639   4.035   7.436   8.273  -1.021  -2.399  C26  Q9N  37  
Q9N  C3   C27  C  0  1  N  N  N  15.799   5.053  13.310  -2.646   4.468  -0.555  C3   Q9N  38  
Q9N  N10  N6   N  0  1  Y  N  N  19.859   4.225   7.984   9.063  -1.890  -1.777  N10  Q9N  39  
Q9N  N11  N7   N  0  1  N  N  N  18.414   2.907   6.755   8.600  -0.541  -3.655  N11  Q9N  40  
Q9N  N5   N8   N  0  1  Y  N  N  22.640  12.681  12.088  -5.731  -5.196  -2.119  N5   Q9N  41  
Q9N  N6   N9   N  0  1  N  N  N  21.225  14.264  11.180  -3.530  -5.998  -1.855  N6   Q9N  42  
Q9N  N7   N10  N  0  1  Y  N  N  16.982   7.002   8.351   5.635  -0.556  -0.087  N7   Q9N  43  
Q9N  N8   N11  N  0  1  Y  N  N  16.361   5.174   7.194   6.092   0.250  -2.063  N8   Q9N  44  
Q9N  N9   N12  N  0  1  Y  N  N  19.270   6.381   8.882   7.670  -1.990   0.065  N9   Q9N  45  
Q9N  O1   O7   O  0  1  N  N  N  18.733   8.369  13.161  -4.391   0.646  -0.265  O1   Q9N  46  
Q9N  O2   O8   O  0  1  N  N  N  19.076   9.798  16.428  -6.878  -0.790   1.808  O2   Q9N  47  
Q9N  H1   H1   H  0  1  N  N  N  19.168   7.400  16.922  -6.773   1.278   3.249  H1   Q9N  48  
Q9N  H2   H2   H  0  1  N  N  N  16.586   7.316  12.246  -4.173   3.510   1.502  H2   Q9N  49  
Q9N  H3   H3   H  0  1  N  N  N  16.010   8.328  13.613  -2.914   2.315   1.109  H3   Q9N  50  
Q9N  H4   H4   H  0  1  N  N  N  18.363   6.423  13.802  -5.785   2.168   0.070  H4   Q9N  51  
Q9N  H5   H5   H  0  1  N  N  N  20.284   8.968  14.372  -6.193  -0.375  -0.553  H5   Q9N  52  
Q9N  H6   H6   H  0  1  N  N  N  15.120   6.427  14.612  -4.052   3.234  -1.306  H6   Q9N  53  
Q9N  H7   H7   H  0  1  N  N  N  17.473   9.913  15.076  -4.831  -1.055   2.060  H7   Q9N  54  
Q9N  H8   H8   H  0  1  N  N  N  17.090   7.697  15.895  -4.476   1.161   2.602  H8   Q9N  55  
Q9N  H9   H9   H  0  1  N  N  N  18.555   9.874   7.506   6.702   0.067   3.843  H9   Q9N  56  
Q9N  H10  H10  H  0  1  N  N  N  23.830  11.229  12.903  -7.650  -4.451  -2.331  H10  Q9N  57  
Q9N  H11  H11  H  0  1  N  N  N  14.740  11.992   8.649   5.031   0.516   4.907  H11  Q9N  58  
Q9N  H12  H12  H  0  1  N  N  N  14.656   4.785  18.373   0.213   8.483  -3.607  H12  Q9N  59  
Q9N  H13  H13  H  0  1  N  N  N  14.694   3.221  17.906  -0.254   8.632  -2.018  H13  Q9N  60  
Q9N  H15  H15  H  0  1  N  N  N  15.028   5.548  16.162  -1.937   7.445  -3.309  H15  Q9N  61  
Q9N  H16  H16  H  0  1  N  N  N  13.550   4.535  16.294  -0.678   6.250  -3.701  H16  Q9N  62  
Q9N  H17  H17  H  0  1  N  N  N  14.780   2.593  15.468  -0.382   5.768  -1.287  H17  Q9N  63  
Q9N  H18  H18  H  0  1  N  N  N  16.290   3.562  15.390  -1.641   6.964  -0.894  H18  Q9N  64  
Q9N  H19  H19  H  0  1  N  N  N  13.970  11.465  12.399  -0.891   0.644   2.682  H19  Q9N  65  
Q9N  H20  H20  H  0  1  N  N  N  14.085  10.365  13.814  -0.451   1.316   1.093  H20  Q9N  66  
Q9N  H21  H21  H  0  1  N  N  N  13.701  10.881  10.540   1.891   1.430   1.791  H21  Q9N  67  
Q9N  H22  H22  H  0  1  N  N  N  13.355   9.174  10.099   1.451   0.758   3.379  H22  Q9N  68  
Q9N  H23  H23  H  0  1  N  N  N  16.131  10.373  10.452   2.888  -1.250   2.878  H23  Q9N  69  
Q9N  H24  H24  H  0  1  N  N  N  17.877   8.549   9.440   5.068  -1.835   1.491  H24  Q9N  70  
Q9N  H25  H25  H  0  1  N  N  N  13.833   4.465  13.888  -3.290   5.658  -2.206  H25  Q9N  71  
Q9N  H26  H26  H  0  1  N  N  N  14.856   3.143  13.230  -2.032   4.462  -2.599  H26  Q9N  72  
Q9N  H27  H27  H  0  1  N  N  N  16.467   9.020   6.917   5.853   1.068   1.822  H27  Q9N  73  
Q9N  H28  H28  H  0  1  N  N  N  14.536   9.785   7.925   3.954   1.578   3.031  H28  Q9N  74  
Q9N  H29  H29  H  0  1  N  N  N  15.008   6.753   7.515   4.330   0.872  -1.072  H29  Q9N  75  
Q9N  H30  H30  H  0  1  N  N  N  21.084   5.452   9.074   9.429  -3.060  -0.110  H30  Q9N  76  
Q9N  H31  H31  H  0  1  N  N  N  19.240   2.344   6.759   8.015   0.094  -4.099  H31  Q9N  77  
Q9N  H32  H32  H  0  1  N  N  N  17.665   2.402   7.184   9.413  -0.838  -4.092  H32  Q9N  78  
Q9N  H33  H33  H  0  1  N  N  N  22.120  14.627  10.923  -3.767  -6.839  -2.276  H33  Q9N  79  
Q9N  H34  H34  H  0  1  N  N  N  20.689  14.083  10.355  -2.623  -5.850  -1.544  H34  Q9N  80  
Q9N  H35  H35  H  0  1  N  N  N  18.489   9.795  17.175  -7.101  -0.768   2.748  H35  Q9N  81  
#   #
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
Q9N  N11  C26  SING  N  N   1  
Q9N  N8   C23  SING  Y  N   2  
Q9N  N8   C22  DOUB  Y  N   3  
Q9N  C26  C23  DOUB  Y  N   4  
Q9N  C26  N10  SING  Y  N   5  
Q9N  C23  C24  SING  Y  N   6  
Q9N  C22  N7   SING  Y  N   7  
Q9N  O6   C20  SING  N  N   8  
Q9N  C20  C21  SING  N  N   9  
Q9N  C20  C19  SING  N  N  10  
Q9N  N10  C25  DOUB  Y  N  11  
Q9N  O7   C21  SING  N  N  12  
Q9N  C24  N7   SING  Y  N  13  
Q9N  C24  N9   DOUB  Y  N  14  
Q9N  N7   C19  SING  N  N  15  
Q9N  C21  C18  SING  N  N  16  
Q9N  C25  N9   SING  Y  N  17  
Q9N  C19  O5   SING  N  N  18  
Q9N  O5   C18  SING  N  N  19  
Q9N  C18  C17  SING  N  N  20  
Q9N  C17  O4   SING  N  N  21  
Q9N  N6   C13  SING  N  N  22  
Q9N  C13  N5   DOUB  Y  N  23  
Q9N  C13  C10  SING  Y  N  24  
Q9N  O4   C16  SING  N  N  25  
Q9N  N5   C12  SING  Y  N  26  
Q9N  N3   C10  SING  Y  N  27  
Q9N  N3   C9   DOUB  Y  N  28  
Q9N  C10  C11  DOUB  Y  N  29  
Q9N  O    C3   DOUB  N  N  30  
Q9N  C12  N4   DOUB  Y  N  31  
Q9N  C16  C15  SING  N  N  32  
Q9N  C9   C14  SING  N  N  33  
Q9N  C9   N2   SING  Y  N  34  
Q9N  C15  C14  TRIP  N  N  35  
Q9N  C11  N4   SING  Y  N  36  
Q9N  C11  N2   SING  Y  N  37  
Q9N  O1   C5   SING  N  N  38  
Q9N  O1   C6   SING  N  N  39  
Q9N  C3   N1   SING  N  N  40  
Q9N  C3   C2   SING  N  N  41  
Q9N  C4   N1   SING  N  N  42  
Q9N  C4   C5   SING  N  N  43  
Q9N  N2   C6   SING  N  N  44  
Q9N  C2   C1   SING  N  N  45  
Q9N  C5   C8   SING  N  N  46  
Q9N  C6   C7   SING  N  N  47  
Q9N  C7   C8   SING  N  N  48  
Q9N  C7   O2   SING  N  N  49  
Q9N  C1   C    SING  N  N  50  
Q9N  C8   O3   SING  N  N  51  
Q9N  C    N    SING  N  N  52  
Q9N  O3   H1   SING  N  N  53  
Q9N  C4   H2   SING  N  N  54  
Q9N  C4   H3   SING  N  N  55  
Q9N  C5   H4   SING  N  N  56  
Q9N  C6   H5   SING  N  N  57  
Q9N  N1   H6   SING  N  N  58  
Q9N  C7   H7   SING  N  N  59  
Q9N  C8   H8   SING  N  N  60  
Q9N  O6   H9   SING  N  N  61  
Q9N  C12  H10  SING  N  N  62  
Q9N  O7   H11  SING  N  N  63  
Q9N  N    H12  SING  N  N  64  
Q9N  N    H13  SING  N  N  65  
Q9N  C    H15  SING  N  N  66  
Q9N  C    H16  SING  N  N  67  
Q9N  C1   H17  SING  N  N  68  
Q9N  C1   H18  SING  N  N  69  
Q9N  C16  H19  SING  N  N  70  
Q9N  C16  H20  SING  N  N  71  
Q9N  C17  H21  SING  N  N  72  
Q9N  C17  H22  SING  N  N  73  
Q9N  C18  H23  SING  N  N  74  
Q9N  C19  H24  SING  N  N  75  
Q9N  C2   H25  SING  N  N  76  
Q9N  C2   H26  SING  N  N  77  
Q9N  C20  H27  SING  N  N  78  
Q9N  C21  H28  SING  N  N  79  
Q9N  C22  H29  SING  N  N  80  
Q9N  C25  H30  SING  N  N  81  
Q9N  N11  H31  SING  N  N  82  
Q9N  N11  H32  SING  N  N  83  
Q9N  N6   H33  SING  N  N  84  
Q9N  N6   H34  SING  N  N  85  
Q9N  O2   H35  SING  N  N  86  
#   #
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
Q9N  InChI             InChI                 1.03   "InChI=1S/C27H34N12O8/c28-5-1-4-15(40)31-7-12-18(41)21(44)27(46-12)39-14(37-17-23(30)33-10-35-25(17)39)3-2-6-45-8-13-19(42)20(43)26(47-13)38-11-36-16-22(29)32-9-34-24(16)38/h9-13,18-21,26-27,41-44H,1,4-8,28H2,(H,31,40)(H2,29,32,34)(H2,30,33,35)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1"  
Q9N  InChIKey          InChI                 1.03   FSTDOBBDPHECFF-GMIOVBLFSA-N  
Q9N  SMILES_CANONICAL  CACTVS                3.385  "NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"  
Q9N  SMILES            CACTVS                3.385  "NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"  
Q9N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O)O)N"  
Q9N  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          Q9N
_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~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q9N  "Create component"  2020-05-28  PDBE  
Q9N  "Initial release"   2021-05-26  RCSB  
##
