data_25A
# 
_chem_comp.id                                    25A 
_chem_comp.name                                  "5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 N15 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        1005.633 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     25A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WDY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
25A O1P    O1P  O 0 1 N N N 27.748 -2.759 16.371 -11.902 -2.894 1.586  O1P    25A 1   
25A P      P    P 0 1 N N N 27.205 -1.783 15.385 -12.516 -2.343 0.204  P      25A 2   
25A O2P    O2P  O 0 1 N N N 27.911 -0.427 15.572 -14.028 -1.845 0.448  O2P    25A 3   
25A O3P    O3P  O 0 1 N N N 27.347 -2.347 13.955 -12.511 -3.426 -0.805 O3P    25A 4   
25A "O5'"  O5*  O 0 1 N N N 25.643 -1.666 15.699 -11.625 -1.112 -0.327 "O5'"  25A 5   
25A "C5'"  C5*  C 0 1 N N N 25.196 -1.090 16.892 -10.333 -1.640 -0.636 "C5'"  25A 6   
25A "C4'"  C4*  C 0 1 N N R 23.732 -1.426 17.113 -9.432  -0.515 -1.148 "C4'"  25A 7   
25A "O4'"  O4*  O 0 1 N N N 22.835 -0.671 16.296 -9.163  0.420  -0.090 "O4'"  25A 8   
25A "C1'"  C1*  C 0 1 N N R 21.747 -1.480 15.872 -7.819  0.911  -0.292 "C1'"  25A 9   
25A "C2'"  C2*  C 0 1 N N R 21.943 -2.784 16.609 -7.036  -0.352 -0.731 "C2'"  25A 10  
25A "O2'"  O2*  O 0 1 N N N 21.336 -2.678 17.868 -5.887  0.004  -1.503 "O2'"  25A 11  
25A "C3'"  C3*  C 0 1 N N R 23.420 -2.885 16.841 -8.078  -1.095 -1.602 "C3'"  25A 12  
25A "O3'"  O3*  O 0 1 N N N 23.730 -3.741 17.925 -7.855  -0.825 -2.988 "O3'"  25A 13  
25A N9     N9   N 0 1 Y N N 21.905 -1.597 14.414 -7.276  1.453  0.956  N9     25A 14  
25A C8     C8   C 0 1 Y N N 22.485 -2.599 13.679 -7.676  1.129  2.218  C8     25A 15  
25A N7     N7   N 0 1 Y N N 22.448 -2.241 12.377 -6.979  1.798  3.091  N7     25A 16  
25A C5     C5   C 0 1 Y N N 21.875 -1.018 12.268 -6.090  2.590  2.446  C5     25A 17  
25A C6     C6   C 0 1 Y N N 21.614 -0.181 11.185 -5.106  3.506  2.854  C6     25A 18  
25A N6     N6   N 0 1 N N N 21.908 -0.516 9.931  -4.883  3.756  4.197  N6     25A 19  
25A C4     C4   C 0 1 Y N N 21.539 -0.605 13.551 -6.266  2.374  1.068  C4     25A 20  
25A N3     N3   N 0 1 Y N N 20.937 0.580  13.793 -5.508  3.046  0.208  N3     25A 21  
25A C2     C2   C 0 1 Y N N 20.678 1.412  12.718 -4.598  3.895  0.636  C2     25A 22  
25A N1     N1   N 0 1 Y N N 20.993 1.027  11.435 -4.393  4.127  1.919  N1     25A 23  
25A P1     P1   P 0 1 N N R 19.951 -3.350 18.366 -4.609  -0.628 -0.754 P1     25A 24  
25A OBP    O11P O 0 1 N N N 19.739 -4.633 17.670 -4.430  0.071  0.685  OBP    25A 25  
25A OCP    O12P O 0 1 N N N 19.926 -3.150 19.835 -4.813  -2.083 -0.574 OCP    25A 26  
25A "OF'"  O15* O 0 1 N N N 18.859 -2.349 17.735 -3.289  -0.377 -1.641 "OF'"  25A 27  
25A "CF'"  C15* C 0 1 N N N 18.599 -1.045 18.245 -2.217  -1.059 -0.987 "CF'"  25A 28  
25A "CE'"  C14* C 0 1 N N R 17.601 -0.406 17.298 -0.925  -0.860 -1.783 "CE'"  25A 29  
25A "OE'"  O14* O 0 1 N N N 18.241 -0.139 16.020 -0.523  0.519  -1.730 "OE'"  25A 30  
25A "CB'"  C11* C 0 1 N N R 17.309 -0.336 14.979 0.921   0.538  -1.728 "CB'"  25A 31  
25A N19    N19  N 0 1 Y N N 17.892 -1.299 14.061 1.420   1.803  -1.181 N19    25A 32  
25A C18    C18  C 0 1 Y N N 18.372 -2.553 14.331 0.749   2.637  -0.337 C18    25A 33  
25A N17    N17  N 0 1 Y N N 18.847 -3.169 13.270 1.488   3.669  -0.051 N17    25A 34  
25A C15    C15  C 0 1 Y N N 18.657 -2.259 12.242 2.677   3.563  -0.691 C15    25A 35  
25A C14    C14  C 0 1 Y N N 18.063 -1.109 12.713 2.650   2.361  -1.420 C14    25A 36  
25A N13    N13  N 0 1 Y N N 17.743 -0.016 12.013 3.709   2.023  -2.148 N13    25A 37  
25A C12    C12  C 0 1 Y N N 18.061 -0.165 10.721 4.774   2.795  -2.181 C12    25A 38  
25A N11    N11  N 0 1 Y N N 18.631 -1.215 10.124 4.849   3.930  -1.510 N11    25A 39  
25A C16    C16  C 0 1 Y N N 18.947 -2.300 10.865 3.837   4.353  -0.759 C16    25A 40  
25A N16    N16  N 0 1 N N N 19.520 -3.353 10.274 3.925   5.543  -0.058 N16    25A 41  
25A "CC'"  C12* C 0 1 N N R 16.003 -0.772 15.621 1.296   -0.648 -0.803 "CC'"  25A 42  
25A "OC'"  O12* O 0 1 N N N 15.186 0.371  15.802 2.600   -1.143 -1.112 "OC'"  25A 43  
25A "CD'"  C13* C 0 1 N N R 16.411 -1.305 16.968 0.210   -1.692 -1.157 "CD'"  25A 44  
25A "OD'"  O13* O 0 1 N N N 15.372 -1.141 17.934 0.716   -2.641 -2.098 "OD'"  25A 45  
25A P2     P2   P 0 1 N N R 13.844 0.535  14.787 3.466   -1.052 0.243  P2     25A 46  
25A OLP    O21P O 0 1 N N N 13.297 1.888  15.051 3.648   0.492  0.661  OLP    25A 47  
25A OMP    O22P O 0 1 N N N 14.240 0.104  13.435 2.764   -1.777 1.326  OMP    25A 48  
25A "OP'"  O25* O 0 1 N N N 12.850 -0.607 15.324 4.912   -1.718 0.002  "OP'"  25A 49  
25A "CP'"  C25* C 0 1 N N N 12.425 -0.624 16.681 5.584   -1.714 1.263  "CP'"  25A 50  
25A "CO'"  C24* C 0 1 N N R 11.012 -1.156 16.826 6.972   -2.336 1.102  "CO'"  25A 51  
25A "OO'"  O24* O 0 1 N N N 10.069 -0.255 16.201 7.805   -1.501 0.268  "OO'"  25A 52  
25A "CL'"  C21* C 0 1 N N R 8.882  -0.983 15.923 9.162   -1.885 0.579  "CL'"  25A 53  
25A N29    N29  N 0 1 Y N N 8.308  -0.414 14.712 10.094  -0.822 0.193  N29    25A 54  
25A C28    C28  C 0 1 Y N N 7.214  0.401  14.665 9.788   0.495  0.023  C28    25A 55  
25A N27    N27  N 0 1 Y N N 6.916  0.793  13.455 10.855  1.158  -0.320 N27    25A 56  
25A C25    C25  C 0 1 Y N N 7.861  0.200  12.662 11.910  0.311  -0.385 C25    25A 57  
25A C24    C24  C 0 1 Y N N 8.738  -0.553 13.414 11.433  -0.970 -0.062 C24    25A 58  
25A N23    N23  N 0 1 Y N N 9.782  -1.261 12.952 12.282  -1.993 -0.058 N23    25A 59  
25A C22    C22  C 0 1 Y N N 9.890  -1.147 11.631 13.551  -1.813 -0.357 C22    25A 60  
25A N21    N21  N 0 1 Y N N 9.115  -0.463 10.786 14.044  -0.629 -0.672 N21    25A 61  
25A C26    C26  C 0 1 Y N N 8.073  0.236  11.272 13.272  0.452  -0.702 C26    25A 62  
25A N26    N26  N 0 1 N N N 7.297  0.934  10.434 13.797  1.689  -1.034 N26    25A 63  
25A "CM'"  C22* C 0 1 N N R 9.247  -2.470 15.835 9.178   -2.085 2.110  "CM'"  25A 64  
25A "OM'"  O22* O 0 1 N N N 8.467  -3.198 16.757 10.014  -3.187 2.469  "OM'"  25A 65  
25A "CN'"  C23* C 0 1 N N S 10.744 -2.494 16.146 7.702   -2.386 2.463  "CN'"  25A 66  
25A "ON'"  O23* O 0 1 N N N 11.099 -3.546 17.015 7.581   -3.685 3.048  "ON'"  25A 67  
25A H1P    H1P  H 0 1 N N N 27.864 -3.603 15.951 -11.924 -2.159 2.214  H1P    25A 68  
25A H2P    H2P  H 0 1 N N N 28.056 -0.270 16.498 -14.527 -2.611 0.764  H2P    25A 69  
25A "H5'1" 1H5* H 0 0 N N N 25.790 -1.483 17.730 -10.429 -2.407 -1.404 "H5'1" 25A 70  
25A "H5'2" 2H5* H 0 0 N N N 25.311 0.002  16.832 -9.895  -2.077 0.261  "H5'2" 25A 71  
25A "H4'"  H4*  H 0 1 N N N 23.577 -1.175 18.173 -9.914  -0.004 -1.981 "H4'"  25A 72  
25A "H1'"  H1*  H 0 1 N N N 20.734 -1.103 16.079 -7.801  1.666  -1.077 "H1'"  25A 73  
25A "H2'"  H2*  H 0 1 N N N 21.528 -3.639 16.055 -6.751  -0.953 0.132  "H2'"  25A 74  
25A "H3'"  H3*  H 0 1 N N N 24.003 -3.327 16.019 -8.039  -2.167 -1.412 "H3'"  25A 75  
25A H2     H2   H 0 1 N N N 23.799 -4.636 17.613 -8.531  -1.312 -3.480 H2     25A 76  
25A H8     H8   H 0 1 N N N 22.899 -3.515 14.073 -8.457  0.422  2.459  H8     25A 77  
25A HN61   1HN6 H 0 0 N N N 21.982 0.311  9.373  -5.410  3.296  4.869  HN61   25A 78  
25A HN62   2HN6 H 0 0 N N N 22.778 -1.009 9.913  -4.201  4.390  4.465  HN62   25A 79  
25A H3     H3   H 0 1 N N N 20.223 2.376  12.888 -3.996  4.422  -0.090 H3     25A 80  
25A H11P   H11P H 0 0 N N N 19.693 -4.482 16.733 -4.300  1.015  0.522  H11P   25A 81  
25A H151   1H15 H 0 0 N N N 18.182 -1.105 19.261 -2.446  -2.123 -0.927 H151   25A 82  
25A H152   2H15 H 0 0 N N N 19.523 -0.452 18.308 -2.090  -0.657 0.018  H152   25A 83  
25A "H14'" H14* H 0 0 N N N 17.251 0.500  17.814 -1.078  -1.162 -2.819 "H14'" 25A 84  
25A "H11'" H11* H 0 0 N N N 17.084 0.566  14.391 1.309   0.377  -2.734 "H11'" 25A 85  
25A H18    H18  H 0 1 N N N 18.362 -2.993 15.317 -0.250  2.467  0.038  H18    25A 86  
25A H12    H12  H 0 1 N N N 17.826 0.671  10.079 5.619   2.490  -2.780 H12    25A 87  
25A H161   1H16 H 0 0 N N N 19.663 -3.155 9.304  3.180   5.841  0.487  H161   25A 88  
25A H162   2H16 H 0 0 N N N 20.401 -3.541 10.709 4.731   6.080  -0.113 H162   25A 89  
25A "H12'" H12* H 0 0 N N N 15.450 -1.510 15.022 1.230   -0.358 0.246  "H12'" 25A 90  
25A "H13'" H13* H 0 0 N N N 16.635 -2.382 16.971 -0.140  -2.199 -0.257 "H13'" 25A 91  
25A H1     H1   H 0 1 N N N 15.751 -1.105 18.804 0.000   -3.264 -2.280 H1     25A 92  
25A H21P   H21P H 0 0 N N N 13.180 2.006  15.986 4.108   0.927  -0.070 H21P   25A 93  
25A H251   1H25 H 0 0 N N N 13.105 -1.271 17.255 5.007   -2.293 1.984  H251   25A 94  
25A H252   2H25 H 0 0 N N N 12.441 0.410  17.057 5.684   -0.688 1.618  H252   25A 95  
25A "H24'" H24* H 0 0 N N N 10.896 -1.263 17.915 6.892   -3.337 0.677  "H24'" 25A 96  
25A "H21'" H21* H 0 0 N N N 8.114  -0.908 16.707 9.418   -2.815 0.072  "H21'" 25A 97  
25A H28    H28  H 0 1 N N N 6.652  0.692  15.540 8.806   0.926  0.152  H28    25A 98  
25A H22    H22  H 0 1 N N N 10.715 -1.679 11.182 14.214  -2.665 -0.345 H22    25A 99  
25A H261   1H26 H 0 0 N N N 6.412  1.108  10.865 14.740  1.774  -1.247 H261   25A 100 
25A H262   2H26 H 0 0 N N N 7.739  1.804  10.218 13.223  2.470  -1.056 H262   25A 101 
25A "H22'" H22* H 0 0 N N N 9.047  -2.937 14.859 9.512   -1.175 2.609  "H22'" 25A 102 
25A H5     H5   H 0 1 N N N 8.975  -3.362 17.543 9.933   -3.299 3.426  H5     25A 103 
25A "H23'" H23* H 0 0 N N N 11.332 -2.651 15.230 7.306   -1.627 3.137  "H23'" 25A 104 
25A H4     H4   H 0 1 N N N 11.179 -4.353 16.520 8.054   -3.656 3.891  H4     25A 105 
# 
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 
25A O1P   P      SING N N 1   
25A O1P   H1P    SING N N 2   
25A P     O2P    SING N N 3   
25A P     O3P    DOUB N N 4   
25A P     "O5'"  SING N N 5   
25A O2P   H2P    SING N N 6   
25A "O5'" "C5'"  SING N N 7   
25A "C5'" "C4'"  SING N N 8   
25A "C5'" "H5'1" SING N N 9   
25A "C5'" "H5'2" SING N N 10  
25A "C4'" "O4'"  SING N N 11  
25A "C4'" "C3'"  SING N N 12  
25A "C4'" "H4'"  SING N N 13  
25A "O4'" "C1'"  SING N N 14  
25A "C1'" "C2'"  SING N N 15  
25A "C1'" N9     SING N N 16  
25A "C1'" "H1'"  SING N N 17  
25A "C2'" "O2'"  SING N N 18  
25A "C2'" "C3'"  SING N N 19  
25A "C2'" "H2'"  SING N N 20  
25A "O2'" P1     SING N N 21  
25A "C3'" "O3'"  SING N N 22  
25A "C3'" "H3'"  SING N N 23  
25A "O3'" H2     SING N N 24  
25A N9    C8     SING Y N 25  
25A N9    C4     SING Y N 26  
25A C8    N7     DOUB Y N 27  
25A C8    H8     SING N N 28  
25A N7    C5     SING Y N 29  
25A C5    C6     SING Y N 30  
25A C5    C4     DOUB Y N 31  
25A C6    N6     SING N N 32  
25A C6    N1     DOUB Y N 33  
25A N6    HN61   SING N N 34  
25A N6    HN62   SING N N 35  
25A C4    N3     SING Y N 36  
25A N3    C2     DOUB Y N 37  
25A C2    N1     SING Y N 38  
25A C2    H3     SING N N 39  
25A P1    OBP    SING N N 40  
25A P1    OCP    DOUB N N 41  
25A P1    "OF'"  SING N N 42  
25A OBP   H11P   SING N N 43  
25A "OF'" "CF'"  SING N N 44  
25A "CF'" "CE'"  SING N N 45  
25A "CF'" H151   SING N N 46  
25A "CF'" H152   SING N N 47  
25A "CE'" "OE'"  SING N N 48  
25A "CE'" "CD'"  SING N N 49  
25A "CE'" "H14'" SING N N 50  
25A "OE'" "CB'"  SING N N 51  
25A "CB'" N19    SING N N 52  
25A "CB'" "CC'"  SING N N 53  
25A "CB'" "H11'" SING N N 54  
25A N19   C18    SING Y N 55  
25A N19   C14    SING Y N 56  
25A C18   N17    DOUB Y N 57  
25A C18   H18    SING N N 58  
25A N17   C15    SING Y N 59  
25A C15   C14    DOUB Y N 60  
25A C15   C16    SING Y N 61  
25A C14   N13    SING Y N 62  
25A N13   C12    DOUB Y N 63  
25A C12   N11    SING Y N 64  
25A C12   H12    SING N N 65  
25A N11   C16    DOUB Y N 66  
25A C16   N16    SING N N 67  
25A N16   H161   SING N N 68  
25A N16   H162   SING N N 69  
25A "CC'" "OC'"  SING N N 70  
25A "CC'" "CD'"  SING N N 71  
25A "CC'" "H12'" SING N N 72  
25A "OC'" P2     SING N N 73  
25A "CD'" "OD'"  SING N N 74  
25A "CD'" "H13'" SING N N 75  
25A "OD'" H1     SING N N 76  
25A P2    OLP    SING N N 77  
25A P2    OMP    DOUB N N 78  
25A P2    "OP'"  SING N N 79  
25A OLP   H21P   SING N N 80  
25A "OP'" "CP'"  SING N N 81  
25A "CP'" "CO'"  SING N N 82  
25A "CP'" H251   SING N N 83  
25A "CP'" H252   SING N N 84  
25A "CO'" "OO'"  SING N N 85  
25A "CO'" "CN'"  SING N N 86  
25A "CO'" "H24'" SING N N 87  
25A "OO'" "CL'"  SING N N 88  
25A "CL'" N29    SING N N 89  
25A "CL'" "CM'"  SING N N 90  
25A "CL'" "H21'" SING N N 91  
25A N29   C28    SING Y N 92  
25A N29   C24    SING Y N 93  
25A C28   N27    DOUB Y N 94  
25A C28   H28    SING N N 95  
25A N27   C25    SING Y N 96  
25A C25   C24    DOUB Y N 97  
25A C25   C26    SING Y N 98  
25A C24   N23    SING Y N 99  
25A N23   C22    DOUB Y N 100 
25A C22   N21    SING Y N 101 
25A C22   H22    SING N N 102 
25A N21   C26    DOUB Y N 103 
25A C26   N26    SING N N 104 
25A N26   H261   SING N N 105 
25A N26   H262   SING N N 106 
25A "CM'" "OM'"  SING N N 107 
25A "CM'" "CN'"  SING N N 108 
25A "CM'" "H22'" SING N N 109 
25A "OM'" H5     SING N N 110 
25A "CN'" "ON'"  SING N N 111 
25A "CN'" "H23'" SING N N 112 
25A "ON'" H4     SING N N 113 
# 
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 
25A SMILES           ACDLabs              10.04 O=P(O)(O)OCC9OC(n1c2ncnc(N)c2nc1)C(OP(=O)(O)OCC8OC(n4cnc3c(ncnc34)N)C(OP(=O)(O)OCC7OC(n5c6ncnc(N)c6nc5)C(O)C7O)C8O)C9O 
25A InChI            InChI                1.02b 
;InChI=1/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1/f/h50-51,53,55H,31-33H2
;
25A InChIKey         InChI                1.02b SIIZPVYVXNXXQG-BVIUGJERDW 
25A SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P@](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O 
25A SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)O[CH]4n8cnc9c(N)ncnc89)[CH](O)[CH]3O 
25A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5ncnc6N)CO[P@@](=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N 
25A SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)OC7C(C(OC7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
25A "SYSTEMATIC NAME" ACDLabs              10.04 
;[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-{[(R)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
;
25A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
;
# 
