data_A1II9
# 
_chem_comp.id                                    A1II9 
_chem_comp.name                                  "adenosine-5'-[(beta,gamma)-imido]triphosphate-adenosine-monophosphate-adenosine-monophosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H41 N16 O24 P5" 
_chem_comp.mon_nstd_parent_comp_id               A 
_chem_comp.pdbx_synonyms                         "[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid; pNppA3" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-28 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        1164.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1II9 
_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        9G9H 
_chem_comp.pdbx_subcomponent_list                "ANP A A" 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1II9 P02    P1  P 0 1 N N N N N N 165.958 165.057 177.315 -8.281  -7.549 -1.449 PG     ANP 1   
A1II9 O75    O24 O 0 1 N N N N N N 166.485 165.982 176.243 -9.541  -7.404 -0.686 O1G    ANP 2   
A1II9 O01    O1  O 0 1 N N N N N N 164.471 165.265 177.481 -7.335  -8.630 -0.722 O2G    ANP 3   
A1II9 O74    O23 O 0 1 N N N N N N 166.224 163.624 176.918 -8.612  -8.045 -2.944 O3G    ANP 4   
A1II9 P04    P2  P 0 1 N N N N N N 165.797 165.989 180.093 -7.124  -5.509 0.034  PB     ANP 5   
A1II9 O73    O22 O 0 1 N N N N N N 165.233 167.337 179.710 -6.245  -6.486 0.714  O1B    ANP 6   
A1II9 O72    O21 O 0 1 N N N N N N 166.670 166.140 181.318 -8.485  -5.333 0.876  O2B    ANP 7   
A1II9 N03    N1  N 0 1 N N N N N N 166.733 165.381 178.800 -7.490  -6.065 -1.512 N3B    ANP 8   
A1II9 P06    P3  P 0 1 N N N N N N 163.966 164.506 181.867 -5.771  -3.060 1.012  PA     ANP 9   
A1II9 O70    O19 O 0 1 N N N N N N 163.653 163.027 181.871 -6.690  -2.971 2.169  O1A    ANP 10  
A1II9 O71    O20 O 0 1 N N N N N N 164.978 164.811 182.947 -4.332  -3.581 1.510  O2A    ANP 11  
A1II9 O05    O2  O 0 1 N N N N N N 164.554 164.933 180.379 -6.370  -4.091 -0.070 O3A    ANP 12  
A1II9 O07    O3  O 0 1 N N N N N N 162.572 165.351 182.156 -5.613  -1.607 0.339  "O5'"  ANP 13  
A1II9 C08    C5  C 0 1 N N N N N N 162.671 166.642 182.720 -5.204  -0.450 1.072  "C5'"  ANP 14  
A1II9 C09    C6  C 0 1 N N R N N N 162.736 166.503 184.262 -5.157  0.758  0.134  "C4'"  ANP 15  
A1II9 O13    O4  O 0 1 N N N N N N 161.864 167.601 184.908 -6.492  1.139  -0.262 "O4'"  ANP 16  
A1II9 C10    C1  C 0 1 N N S N N N 162.055 165.162 184.695 -4.597  1.993  0.875  "C3'"  ANP 17  
A1II9 O25    O6  O 0 1 N N N N N N 162.481 164.836 186.014 -3.210  2.167  0.581  "O3'"  ANP 18  
A1II9 C11    C7  C 0 1 N N R N N N 160.810 165.483 184.751 -5.422  3.173  0.314  "C2'"  ANP 19  
A1II9 O24    O5  O 0 1 N N N N N N 160.107 164.572 185.569 -4.569  4.112  -0.344 "O2'"  ANP 20  
A1II9 C12    C8  C 0 1 N N R N N N 160.839 166.970 185.441 -6.382  2.511  -0.699 "C1'"  ANP 21  
A1II9 N14    N2  N 0 1 Y N N N N N 160.100 168.238 185.237 -7.693  3.165  -0.661 N9     ANP 22  
A1II9 C18    C10 C 0 1 Y N N N N N 159.452 168.611 184.143 -8.754  2.801  0.112  C8     ANP 23  
A1II9 N17    N3  N 0 1 Y N N N N N 158.909 169.809 184.332 -9.758  3.599  -0.106 N7     ANP 24  
A1II9 C16    C9  C 0 1 Y N N N N N 159.216 170.217 185.579 -9.406  4.524  -1.031 C5     ANP 25  
A1II9 C19    C11 C 0 1 Y N N N N N 158.944 171.362 186.355 -10.059 5.608  -1.643 C6     ANP 26  
A1II9 N20    N4  N 0 1 N N N N N N 158.148 172.460 185.807 -11.368 5.919  -1.321 N6     ANP 27  
A1II9 N21    N5  N 0 1 Y N N N N N 159.422 171.431 187.593 -9.390  6.326  -2.538 N1     ANP 28  
A1II9 C22    C3  C 0 1 Y N N N N N 160.145 170.444 188.108 -8.140  6.036  -2.852 C2     ANP 29  
A1II9 N23    N6  N 0 1 Y N N N N N 160.426 169.352 187.414 -7.489  5.032  -2.305 N3     ANP 30  
A1II9 C15    C2  C 0 1 Y N N N N N 159.975 169.216 186.156 -8.075  4.260  -1.394 C4     ANP 31  
A1II9 P26    P4  P 0 1 N N N N N N 163.362 163.451 186.307 -2.064  2.145  1.711  P      A   32  
A1II9 O69    O18 O 0 1 N N N N N N 164.285 163.161 185.147 -2.157  0.885  2.483  OP1    A   33  
A1II9 O68    O17 O 0 1 N N N N N N 162.424 162.282 186.517 -2.264  3.397  2.703  OP2    A   34  
A1II9 O27    O7  O 0 1 N N N N N N 164.256 163.718 187.690 -0.617  2.240  1.011  "O5'"  A   35  
A1II9 C28    C4  C 0 1 N N N N N N 164.015 164.931 188.391 0.608   2.139  1.740  "C5'"  A   36  
A1II9 C29    C12 C 0 1 N N R N N N 165.228 165.894 188.124 1.788   2.271  0.774  "C4'"  A   37  
A1II9 O33    O8  O 0 1 N N N N N N 164.849 167.357 188.425 1.821   3.598  0.222  "O4'"  A   38  
A1II9 C30    C13 C 0 1 N N S N N N 166.210 165.591 188.927 3.112   2.057  1.533  "C3'"  A   39  
A1II9 OP3    O10 O 0 1 N N N N N N 167.421 165.421 188.174 3.825   0.945  0.989  "O3'"  A   40  
A1II9 C31    C14 C 0 1 N N R N N N 166.369 166.883 190.000 3.898   3.370  1.301  "C2'"  A   41  
A1II9 O44    O9  O 0 1 N N N N N N 167.745 166.985 190.475 5.280   3.101  1.054  "O2'"  A   42  
A1II9 C32    C15 C 0 1 N N R N N N 166.075 167.888 189.324 3.211   3.942  0.035  "C1'"  A   43  
A1II9 N34    N7  N 0 1 Y N N N N N 165.672 169.008 190.218 3.378   5.396  -0.032 N9     A   44  
A1II9 C38    C18 C 0 1 Y N N N N N 164.437 169.438 190.435 2.533   6.329  0.490  C8     A   45  
A1II9 N37    N8  N 0 1 Y N N N N N 164.452 170.453 191.291 2.988   7.525  0.248  N7     A   46  
A1II9 C36    C17 C 0 1 Y N N N N N 165.735 170.680 191.635 4.150   7.434  -0.442 C5     A   47  
A1II9 C39    C19 C 0 1 Y N N N N N 166.388 171.598 192.485 5.066   8.364  -0.962 C6     A   48  
A1II9 N40    N9  N 0 1 N N N N N N 165.631 172.597 193.239 4.858   9.724  -0.808 N6     A   49  
A1II9 N41    N10 N 0 1 Y N N N N N 167.710 171.539 192.591 6.135   7.908  -1.606 N1     A   50  
A1II9 C42    C20 C 0 1 Y N N N N N 168.423 170.642 191.920 6.342   6.613  -1.757 C2     A   51  
A1II9 N43    N11 N 0 1 Y N N N N N 167.849 169.765 191.112 5.512   5.706  -1.287 N3     A   52  
A1II9 C35    C16 C 0 1 Y N N N N N 166.514 169.763 190.954 4.418   6.067  -0.625 C4     A   53  
A1II9 P      P5  P 0 1 N N N N N N 167.717 163.940 187.458 4.212   -0.356 1.855  P      A   54  
A1II9 OP1    O15 O 0 1 N N N N N N 166.885 163.805 186.201 4.969   0.058  3.058  OP1    A   55  
A1II9 OP2    O16 O 0 1 N N N N N N 169.183 163.839 187.099 2.869   -1.122 2.304  OP2    A   56  
A1II9 "O5'"  O11 O 0 1 N N N N N N 167.324 162.721 188.526 5.120   -1.344 0.964  "O5'"  A   57  
A1II9 "C5'"  C21 C 0 1 N N N N N N 167.388 161.373 188.078 5.711   -2.537 1.482  "C5'"  A   58  
A1II9 "C4'"  C22 C 0 1 N N R N N N 168.559 160.674 188.855 6.504   -3.235 0.376  "C4'"  A   59  
A1II9 "O4'"  O12 O 0 1 N N N N N N 169.844 161.488 188.649 7.680   -2.467 0.039  "O4'"  A   60  
A1II9 "C3'"  C23 C 0 1 N N S N N N 168.321 160.688 190.135 7.049   -4.591 0.877  "C3'"  A   61  
A1II9 "O3'"  O14 O 0 1 N N N N N N 167.860 159.403 190.556 6.203   -5.660 0.447  "O3'"  A   62  
A1II9 "C2'"  C24 C 0 1 N N R N N N 169.777 161.061 190.914 8.442   -4.703 0.219  "C2'"  A   63  
A1II9 "O2'"  O13 O 0 1 N N N N N N 170.470 159.829 191.287 8.499   -5.845 -0.639 "O2'"  A   64  
A1II9 "C1'"  C25 C 0 1 N N R N N N 170.483 161.717 190.111 8.574   -3.402 -0.604 "C1'"  A   65  
A1II9 N9     N12 N 0 1 Y N N N N N 170.454 163.164 190.432 9.952   -2.906 -0.555 N9     A   66  
A1II9 C8     C28 C 0 1 Y N N N N N 169.363 163.868 190.692 10.459  -2.021 0.349  C8     A   67  
A1II9 N7     N13 N 0 1 Y N N N N N 169.707 165.123 190.933 11.717  -1.801 0.098  N7     A   68  
A1II9 C5     C27 C 0 1 Y N N N N N 171.039 165.241 190.819 12.096  -2.530 -0.979 C5     A   69  
A1II9 C6     C29 C 0 1 Y N N N N N 171.946 166.309 190.953 13.298  -2.694 -1.688 C6     A   70  
A1II9 N6     N14 N 0 1 N N N N N N 171.457 167.643 191.294 14.442  -2.014 -1.309 N6     A   71  
A1II9 N1     N15 N 0 1 Y N N N N N 173.242 166.087 190.771 13.311  -3.517 -2.731 N1     A   72  
A1II9 C2     C30 C 0 1 Y N N N N N 173.675 164.869 190.462 12.224  -4.171 -3.100 C2     A   73  
A1II9 N3     N16 N 0 1 Y N N N N N 172.847 163.843 190.326 11.077  -4.049 -2.466 N3     A   74  
A1II9 C4     C26 C 0 1 Y N N N N N 171.522 163.986 190.496 10.969  -3.252 -1.407 C4     A   75  
A1II9 H32    H32 H 0 1 N N N N N N 164.175 165.935 176.876 -6.490  -8.776 -1.168 HOG2   ANP 76  
A1II9 H41    H41 H 0 1 N N N N N N 166.667 163.605 176.078 -9.069  -8.897 -2.984 HOG3   ANP 77  
A1II9 H40    H40 H 0 1 N N N N N N 166.681 167.050 181.590 -9.110  -4.706 0.488  HOB2   ANP 78  
A1II9 H25    H25 H 0 1 N N N N N N 167.145 164.524 179.111 -6.659  -6.122 -2.082 HNB1   ANP 79  
A1II9 H39    H39 H 0 1 N N N N N N 165.206 164.010 183.403 -3.677  -3.664 0.802  HOA2   ANP 80  
A1II9 H5     H5  H 0 1 N N N N N N 163.582 167.138 182.354 -5.915  -0.259 1.875  "H5'1" ANP 81  
A1II9 H6     H6  H 0 1 N N N N N N 161.791 167.238 182.438 -4.214  -0.620 1.496  "H5'2" ANP 82  
A1II9 H7     H7  H 0 1 N N N N N N 163.774 166.553 184.623 -4.549  0.533  -0.742 "H4'"  ANP 83  
A1II9 H1     H1  H 0 1 N N N N N N 162.293 164.367 183.973 -4.751  1.895  1.949  "H3'"  ANP 84  
A1II9 H17    H8  H 0 1 N N N N N N 160.338 165.574 183.761 -5.984  3.659  1.112  "H2'"  ANP 85  
A1II9 H33    H33 H 0 1 N N N N N N 159.190 164.819 185.603 -5.035  4.873  -0.715 "HO2'" ANP 86  
A1II9 H9     H9  H 0 1 N N N N N N 160.985 166.817 186.520 -5.963  2.557  -1.704 "H1'"  ANP 87  
A1II9 H10    H10 H 0 1 N N N N N N 159.377 168.030 183.236 -8.761  1.971  0.804  H8     ANP 88  
A1II9 H26    H26 H 0 1 N N N N N N 158.059 173.182 186.493 -11.846 5.387  -0.666 HN61   ANP 89  
A1II9 H27    H27 H 0 1 N N N N N N 158.601 172.827 184.994 -11.808 6.670  -1.750 HN62   ANP 90  
A1II9 H18    H2  H 0 1 N N N N N N 160.514 170.534 189.119 -7.633  6.646  -3.585 H2     ANP 91  
A1II9 H38    H38 H 0 1 N N N N N N 162.610 161.607 185.875 -2.215  4.258  2.264  HOP2   A   92  
A1II9 H3     H3  H 0 1 N N N N N N 163.085 165.393 188.029 0.656   2.936  2.482  "H5'"  A   93  
A1II9 H4     H4  H 0 1 N N N N N N 163.929 164.729 189.469 0.655   1.172  2.240  "H5''" A   94  
A1II9 H11    H11 H 0 1 N N N N N N 165.512 165.811 187.064 1.694   1.538  -0.027 "H4'"  A   95  
A1II9 H12    H12 H 0 1 N N N N N N 166.003 164.693 189.527 2.923   1.908  2.596  "H3'"  A   96  
A1II9 H13    H13 H 0 1 N N N N N N 165.687 166.697 190.843 3.782   4.048  2.147  "H2'"  A   97  
A1II9 H34    H34 H 0 1 N N N N N N 167.819 167.716 191.077 5.814   3.892  0.903  "HO2'" A   98  
A1II9 H14    H14 H 0 1 N N N N N N 166.878 168.221 188.649 3.606   3.467  -0.863 "H1'"  A   99  
A1II9 H15    H15 H 0 1 N N N N N N 163.549 169.023 189.982 1.621   6.110  1.024  H8     A   100 
A1II9 H28    H28 H 0 1 N N N N N N 166.260 173.153 193.782 4.074   10.045 -0.336 H61    A   101 
A1II9 H29    H29 H 0 1 N N N N N N 165.131 173.185 192.604 5.497   10.356 -1.172 H62    A   102 
A1II9 H16    H16 H 0 1 N N N N N N 169.497 170.628 192.036 7.224   6.286  -2.287 H2     A   103 
A1II9 HOP2   H37 H 0 1 N N N N N N 169.272 163.712 186.162 2.322   -1.423 1.565  HOP2   A   104 
A1II9 "H5'"  H17 H 0 1 N N N N N N 166.438 160.861 188.290 6.380   -2.284 2.304  "H5'"  A   105 
A1II9 "H5''" H18 H 0 1 N N N N N N 167.586 161.346 186.996 4.928   -3.203 1.843  "H5''" A   106 
A1II9 "H4'"  H19 H 0 1 N N N N N N 168.700 159.660 188.453 5.878   -3.380 -0.505 "H4'"  A   107 
A1II9 "H3'"  H20 H 0 1 N N N N N N 167.596 161.465 190.418 7.137   -4.588 1.964  "H3'"  A   108 
A1II9 "HO3'" H36 H 0 1 N N N N N N 167.688 159.418 191.490 6.499   -6.535 0.735  "HO3'" A   109 
A1II9 "H2'"  H21 H 0 1 N N N N N N 169.517 161.627 191.821 9.221   -4.758 0.979  "H2'"  A   110 
A1II9 "HO2'" H35 H 0 1 N N N N N N 169.933 159.335 191.895 8.361   -6.687 -0.183 "HO2'" A   111 
A1II9 "H1'"  H22 H 0 1 N N N N N N 171.527 161.373 190.077 8.268   -3.571 -1.636 "H1'"  A   112 
A1II9 H8     H23 H 0 1 N N N N N N 168.355 163.480 190.705 9.899   -1.568 1.154  H8     A   113 
A1II9 H61    H30 H 0 1 N N N N N N 172.229 168.277 191.352 14.420  -1.416 -0.545 H61    A   114 
A1II9 H62    H31 H 0 1 N N N N N N 170.822 167.956 190.588 15.266  -2.135 -1.806 H62    A   115 
A1II9 H2     H24 H 0 1 N N N N N N 174.733 164.711 190.317 12.279  -4.830 -3.954 H2     A   116 
# 
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 
A1II9 O75   P02    DOUB N N 1   
A1II9 O74   P02    SING N N 2   
A1II9 P02   O01    SING N N 3   
A1II9 P02   N03    SING N N 4   
A1II9 N03   P04    SING N N 5   
A1II9 O73   P04    DOUB N N 6   
A1II9 P04   O05    SING N N 7   
A1II9 P04   O72    SING N N 8   
A1II9 O05   P06    SING N N 9   
A1II9 P06   O70    DOUB N N 10  
A1II9 P06   O07    SING N N 11  
A1II9 P06   O71    SING N N 12  
A1II9 O07   C08    SING N N 13  
A1II9 C08   C09    SING N N 14  
A1II9 C18   N17    DOUB Y N 15  
A1II9 C18   N14    SING Y N 16  
A1II9 C09   C10    SING N N 17  
A1II9 C09   O13    SING N N 18  
A1II9 N17   C16    SING Y N 19  
A1II9 C10   C11    SING N N 20  
A1II9 C10   O25    SING N N 21  
A1II9 C11   C12    SING N N 22  
A1II9 C11   O24    SING N N 23  
A1II9 O13   C12    SING N N 24  
A1II9 O69   P26    DOUB N N 25  
A1II9 N14   C12    SING N N 26  
A1II9 N14   C15    SING Y N 27  
A1II9 C16   C15    DOUB Y N 28  
A1II9 C16   C19    SING Y N 29  
A1II9 N20   C19    SING N N 30  
A1II9 O25   P26    SING N N 31  
A1II9 C15   N23    SING Y N 32  
A1II9 OP1   P      DOUB N N 33  
A1II9 P26   O68    SING N N 34  
A1II9 P26   O27    SING N N 35  
A1II9 C19   N21    DOUB Y N 36  
A1II9 OP2   P      SING N N 37  
A1II9 N23   C22    DOUB Y N 38  
A1II9 P     OP3    SING N N 39  
A1II9 P     "O5'"  SING N N 40  
A1II9 N21   C22    SING Y N 41  
A1II9 O27   C28    SING N N 42  
A1II9 "C5'" "O5'"  SING N N 43  
A1II9 "C5'" "C4'"  SING N N 44  
A1II9 C29   C28    SING N N 45  
A1II9 C29   O33    SING N N 46  
A1II9 C29   C30    SING N N 47  
A1II9 OP3   C30    SING N N 48  
A1II9 O33   C32    SING N N 49  
A1II9 "O4'" "C4'"  SING N N 50  
A1II9 "O4'" "C1'"  SING N N 51  
A1II9 "C4'" "C3'"  SING N N 52  
A1II9 C30   C31    SING N N 53  
A1II9 C32   C31    SING N N 54  
A1II9 C32   N34    SING N N 55  
A1II9 C31   O44    SING N N 56  
A1II9 "C1'" N9     SING N N 57  
A1II9 "C1'" "C2'"  SING N N 58  
A1II9 "C3'" "O3'"  SING N N 59  
A1II9 "C3'" "C2'"  SING N N 60  
A1II9 N34   C38    SING Y N 61  
A1II9 N34   C35    SING Y N 62  
A1II9 N3    C2     DOUB Y N 63  
A1II9 N3    C4     SING Y N 64  
A1II9 N9    C4     SING Y N 65  
A1II9 N9    C8     SING Y N 66  
A1II9 C38   N37    DOUB Y N 67  
A1II9 C2    N1     SING Y N 68  
A1II9 C4    C5     DOUB Y N 69  
A1II9 C8    N7     DOUB Y N 70  
A1II9 N1    C6     DOUB Y N 71  
A1II9 C5    N7     SING Y N 72  
A1II9 C5    C6     SING Y N 73  
A1II9 "C2'" "O2'"  SING N N 74  
A1II9 C6    N6     SING N N 75  
A1II9 C35   N43    SING Y N 76  
A1II9 C35   C36    DOUB Y N 77  
A1II9 N43   C42    DOUB Y N 78  
A1II9 N37   C36    SING Y N 79  
A1II9 C36   C39    SING Y N 80  
A1II9 C42   N41    SING Y N 81  
A1II9 C39   N41    DOUB Y N 82  
A1II9 C39   N40    SING N N 83  
A1II9 C10   H1     SING N N 84  
A1II9 C22   H18    SING N N 85  
A1II9 C28   H3     SING N N 86  
A1II9 C28   H4     SING N N 87  
A1II9 C08   H5     SING N N 88  
A1II9 C08   H6     SING N N 89  
A1II9 C09   H7     SING N N 90  
A1II9 C11   H17    SING N N 91  
A1II9 C12   H9     SING N N 92  
A1II9 C18   H10    SING N N 93  
A1II9 C29   H11    SING N N 94  
A1II9 C30   H12    SING N N 95  
A1II9 C31   H13    SING N N 96  
A1II9 C32   H14    SING N N 97  
A1II9 C38   H15    SING N N 98  
A1II9 C42   H16    SING N N 99  
A1II9 "C5'" "H5'"  SING N N 100 
A1II9 "C5'" "H5''" SING N N 101 
A1II9 "C4'" "H4'"  SING N N 102 
A1II9 "C3'" "H3'"  SING N N 103 
A1II9 "C2'" "H2'"  SING N N 104 
A1II9 "C1'" "H1'"  SING N N 105 
A1II9 C8    H8     SING N N 106 
A1II9 C2    H2     SING N N 107 
A1II9 N03   H25    SING N N 108 
A1II9 N20   H26    SING N N 109 
A1II9 N20   H27    SING N N 110 
A1II9 N40   H28    SING N N 111 
A1II9 N40   H29    SING N N 112 
A1II9 N6    H61    SING N N 113 
A1II9 N6    H62    SING N N 114 
A1II9 O01   H32    SING N N 115 
A1II9 O24   H33    SING N N 116 
A1II9 O44   H34    SING N N 117 
A1II9 "O2'" "HO2'" SING N N 118 
A1II9 "O3'" "HO3'" SING N N 119 
A1II9 OP2   HOP2   SING N N 120 
A1II9 O68   H38    SING N N 121 
A1II9 O71   H39    SING N N 122 
A1II9 O72   H40    SING N N 123 
A1II9 O74   H41    SING N N 124 
# 
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 
A1II9 InChI            InChI                1.06  "InChI=1S/C30H41N16O24P5/c31-22-13-25(37-4-34-22)44(7-40-13)28-17(48)16(47)10(65-28)1-62-73(56,57)68-20-11(66-29(18(20)49)45-8-41-14-23(32)35-5-38-26(14)45)2-63-74(58,59)69-21-12(3-64-75(60,61)70-72(54,55)43-71(51,52)53)67-30(19(21)50)46-9-42-15-24(33)36-6-39-27(15)46/h4-12,16-21,28-30,47-50H,1-3H2,(H,56,57)(H,58,59)(H,60,61)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H4,43,51,52,53,54,55)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1" 
A1II9 InChIKey         InChI                1.06  QMYRDONPMXTONA-UQTMIEBXSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                  
A1II9 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)ncnc67)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O"                                                                                                                                                                                                                                                 
A1II9 SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)ncnc67)n8cnc9c(N)ncnc89)[CH](O)[CH]3O"                                                                                                                                                                                                                                                                     
A1II9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N"                                                                                                                                                                                                                                                           
A1II9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)n5cnc6c5ncnc6N)COP(=O)(O)OC7C(OC(C7O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N"                                                                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1II9 
_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~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic 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 
A1II9 "Create component" 2024-07-28 PDBE 
A1II9 "Initial release"  2025-01-29 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1II9 "[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid" PDB    ? 
2 A1II9 pNppA3                                                                                                                                                                                                                                                                                                                                         AUTHOR ? 
# 
