data_A1AHN
# 
_chem_comp.id                                    A1AHN 
_chem_comp.name                                  "[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H50 N9 O22 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-08 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        1081.848 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHN 
_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        9AYM 
_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.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 
A1AHN N1  N1  N 0 1 N N N N N N 163.181 136.186 140.630 -4.118  -3.590 0.127  N1  A1AHN 1   
A1AHN N3  N2  N 0 1 Y N N N N N 162.684 126.656 140.604 12.165  1.396  1.847  N3  A1AHN 2   
A1AHN C4  C1  C 0 1 N N N N N N 161.410 138.634 141.754 -9.060  -1.726 -0.019 C4  A1AHN 3   
A1AHN C5  C2  C 0 1 N N N N N N 163.188 134.444 138.674 -1.777  -4.270 0.544  C5  A1AHN 4   
A1AHN C6  C3  C 0 1 N N N N N N 164.519 134.142 138.024 -0.706  -5.119 -0.146 C6  A1AHN 5   
A1AHN C7  C4  C 0 1 N N N N N N 165.136 131.759 138.625 1.600   -5.799 0.248  C7  A1AHN 6   
A1AHN C8  C5  C 0 1 N N S N N N 165.768 132.048 139.973 2.818   -5.889 1.132  C8  A1AHN 7   
A1AHN C10 C6  C 0 1 N N N N N N 166.072 131.329 142.278 4.835   -4.660 1.945  C10 A1AHN 8   
A1AHN C13 C7  C 0 1 N N R N N N 163.643 125.083 143.530 9.379   2.583  -0.075 C13 A1AHN 9   
A1AHN C15 C8  C 0 1 N N R N N N 161.727 125.154 142.178 11.583  3.418  0.543  C15 A1AHN 10  
A1AHN C17 C9  C 0 1 Y N N N N N 162.247 127.708 139.975 13.023  1.587  2.900  C17 A1AHN 11  
A1AHN C20 C10 C 0 1 Y N N N N N 162.682 127.492 138.651 13.905  0.494  2.884  C20 A1AHN 12  
A1AHN C21 C11 C 0 1 Y N N N N N 162.372 128.440 137.734 14.906  0.434  3.870  C21 A1AHN 13  
A1AHN C22 C12 C 0 1 N N N N N N 161.560 140.084 142.154 -10.386 -1.632 -0.729 C22 A1AHN 14  
A1AHN C24 C13 C 0 1 N N N N N N 159.292 143.301 141.897 -14.080 0.092  -0.291 C24 A1AHN 15  
A1AHN C26 C14 C 0 1 N N N N N N 157.235 143.742 140.624 -16.232 1.084  -0.045 C26 A1AHN 16  
A1AHN C28 C15 C 0 1 N N R N N N 155.200 144.563 141.806 -16.698 2.466  1.921  C28 A1AHN 17  
A1AHN C1  C16 C 0 1 N N N N N N 163.339 135.842 139.233 -3.034  -4.276 -0.287 C1  A1AHN 18  
A1AHN C11 C17 C 0 1 N N N N N N 166.846 129.861 140.541 3.830   -4.084 -0.269 C11 A1AHN 19  
A1AHN C12 C18 C 0 1 N N N N N N 164.919 124.333 143.460 8.711   1.986  -1.316 C12 A1AHN 20  
A1AHN C14 C19 C 0 1 N N R N N N 162.501 124.289 143.055 10.448  3.619  -0.486 C14 A1AHN 21  
A1AHN C16 C20 C 0 1 N N R N N N 162.475 126.422 141.982 11.063  2.279  1.456  C16 A1AHN 22  
A1AHN C18 C21 C 0 1 Y N N N N N 161.338 129.597 139.378 14.116  2.419  4.743  C18 A1AHN 23  
A1AHN C19 C22 C 0 1 Y N N N N N 163.336 125.806 139.874 12.529  0.238  1.228  C19 A1AHN 24  
A1AHN C2  C23 C 0 1 N N N N N N 162.877 135.225 141.663 -5.341  -3.596 -0.680 C2  A1AHN 25  
A1AHN C23 C24 C 0 1 N N N N N N 161.246 141.173 141.134 -11.508 -0.825 -0.128 C23 A1AHN 26  
A1AHN C25 C25 C 0 1 N N N N N N 157.283 144.093 143.014 -14.543 1.395  1.560  C25 A1AHN 27  
A1AHN C27 C26 C 0 1 N N N N N N 158.573 143.335 140.657 -15.389 0.312  -0.770 C27 A1AHN 28  
A1AHN C29 C27 C 0 1 N N S N N N 154.694 145.784 139.842 -17.895 3.438  0.220  C29 A1AHN 29  
A1AHN C3  C28 C 0 1 N N N N N N 162.045 135.939 142.712 -6.413  -2.753 0.013  C3  A1AHN 30  
A1AHN C30 C29 C 0 1 N N R N N N 155.112 146.752 140.893 -17.021 4.588  0.770  C30 A1AHN 31  
A1AHN C31 C30 C 0 1 N N R N N N 155.057 146.014 142.158 -16.215 3.933  1.914  C31 A1AHN 32  
A1AHN C32 C31 C 0 1 N N N N N N 153.372 146.211 139.302 -19.275 3.963  -0.179 C32 A1AHN 33  
A1AHN C33 C32 C 0 1 N N N N N N 164.402 130.178 140.951 2.625   -3.500 1.840  C33 A1AHN 34  
A1AHN C9  C33 C 0 1 N N N N N N 165.764 130.844 140.889 3.527   -4.533 1.162  C9  A1AHN 35  
A1AHN N2  N3  N 0 1 N N N N N N 164.565 132.740 137.734 0.516   -5.113 0.662  N2  A1AHN 36  
A1AHN N4  N4  N 0 1 Y N N N N N 161.576 128.747 140.377 13.164  2.517  3.839  N4  A1AHN 37  
A1AHN N5  N5  N 0 1 Y N N N N N 163.414 126.202 138.592 13.547  -0.293 1.841  N5  A1AHN 38  
A1AHN N6  N6  N 0 1 Y N N N N N 161.691 129.508 138.097 14.969  1.411  4.768  N6  A1AHN 39  
A1AHN N7  N7  N 0 1 N N N N N N 162.794 128.272 136.359 15.803  -0.619 3.905  N7  A1AHN 40  
A1AHN N8  N8  N 0 1 N N N N N N 158.657 143.676 143.035 -13.703 0.638  0.858  N8  A1AHN 41  
A1AHN N9  N9  N 0 1 N N N N N N 156.569 144.134 141.811 -15.796 1.628  1.127  N9  A1AHN 42  
A1AHN O1  O1  O 0 1 N N N N N N 163.584 136.701 138.469 -3.071  -4.898 -1.327 O1  A1AHN 43  
A1AHN O10 O2  O 0 1 N N N N N N 161.916 140.334 143.249 -10.549 -2.204 -1.780 O10 A1AHN 44  
A1AHN O11 O3  O 0 1 N N N N N N 156.683 144.462 144.220 -14.172 1.886  2.614  O11 A1AHN 45  
A1AHN O12 O4  O 0 1 N N N N N N 154.581 144.466 140.477 -18.009 2.506  1.317  O12 A1AHN 46  
A1AHN O13 O5  O 0 1 N N N N N N 156.445 147.214 140.636 -16.141 5.077  -0.245 O13 A1AHN 47  
A1AHN O14 O6  O 0 1 N N N N N N 153.773 146.231 142.763 -16.514 4.564  3.161  O14 A1AHN 48  
A1AHN O15 O7  O 0 1 N N N N N N 153.540 147.328 138.471 -20.052 2.895  -0.724 O15 A1AHN 49  
A1AHN O16 O8  O 0 1 N N N N N N 162.426 121.609 144.258 9.336   4.788  -3.342 O16 A1AHN 50  
A1AHN O17 O9  O 0 1 N N N N N N 161.396 121.065 141.977 11.599  3.853  -4.300 O17 A1AHN 51  
A1AHN O18 O10 O 0 1 N N N N N N 163.844 120.804 142.704 11.564  5.678  -2.557 O18 A1AHN 52  
A1AHN O19 O11 O 0 1 N N N N N N 167.990 124.176 143.257 7.622   -0.492 -2.878 O19 A1AHN 53  
A1AHN O2  O12 O 0 1 N N N N N N 165.107 130.661 138.252 1.596   -6.343 -0.836 O2  A1AHN 54  
A1AHN O20 O13 O 0 1 N N N N N N 166.454 128.637 141.024 4.493   -2.819 -0.240 O20 A1AHN 55  
A1AHN O21 O14 O 0 1 N N N N N N 168.790 127.717 140.918 5.827   -2.933 -2.380 O21 A1AHN 56  
A1AHN O22 O15 O 0 1 N N N N N N 167.991 128.280 142.890 3.668   -1.625 -2.433 O22 A1AHN 57  
A1AHN O3  O16 O 0 1 N N N N N N 165.020 133.012 140.621 3.708   -6.881 0.617  O3  A1AHN 58  
A1AHN O4  O17 O 0 1 N N N N N N 167.034 126.176 141.922 5.786   -0.723 -1.162 O4  A1AHN 59  
A1AHN O5  O18 O 0 1 N N N N N N 168.162 126.135 144.162 5.868   1.322  -2.812 O5  A1AHN 60  
A1AHN O6  O19 O 0 1 N N N N N N 165.850 125.146 144.081 7.672   1.091  -0.913 O6  A1AHN 61  
A1AHN O7  O20 O 0 1 N N N N N N 162.974 123.183 142.297 10.920  3.355  -1.809 O7  A1AHN 62  
A1AHN O8  O21 O 0 1 N N N N N N 160.485 125.434 142.815 11.790  4.612  1.299  O8  A1AHN 63  
A1AHN O9  O22 O 0 1 N N N N N N 163.763 126.234 142.641 10.108  1.563  0.642  O9  A1AHN 64  
A1AHN P1  P1  P 0 1 N N N N N N 167.576 127.680 141.673 4.963   -2.045 -1.572 P1  A1AHN 65  
A1AHN P2  P2  P 0 1 N N N N N N 167.259 125.412 143.333 6.756   0.283  -1.961 P2  A1AHN 66  
A1AHN P3  P3  P 0 1 N N N N N N 162.671 121.662 142.823 10.870  4.445  -2.992 P3  A1AHN 67  
A1AHN S1  S1  S 0 1 N N N N N N 162.549 137.672 142.766 -7.927  -2.760 -0.987 S1  A1AHN 68  
A1AHN S2  S2  S 0 1 N N N N N N 161.031 142.775 141.956 -12.957 -0.907 -1.209 S2  A1AHN 69  
A1AHN H1  H1  H 0 1 N N N N N N 163.289 137.144 140.895 -4.090  -3.096 0.962  H1  A1AHN 70  
A1AHN H6  H2  H 0 1 N N N N N N 160.377 138.301 141.931 -8.636  -0.728 0.093  H6  A1AHN 71  
A1AHN H7  H3  H 0 1 N N N N N N 161.658 138.511 140.689 -9.206  -2.171 0.966  H7  A1AHN 72  
A1AHN H9  H4  H 0 1 N N N N N N 162.377 134.409 137.931 -1.990  -4.685 1.529  H9  A1AHN 73  
A1AHN H8  H5  H 0 1 N N N N N N 162.978 133.725 139.480 -1.416  -3.247 0.650  H8  A1AHN 74  
A1AHN H11 H6  H 0 1 N N N N N N 165.337 134.408 138.709 -1.067  -6.142 -0.252 H11 A1AHN 75  
A1AHN H10 H7  H 0 1 N N N N N N 164.618 134.719 137.093 -0.493  -4.704 -1.131 H10 A1AHN 76  
A1AHN H13 H8  H 0 1 N N N N N N 166.804 132.385 139.822 2.513   -6.162 2.142  H13 A1AHN 77  
A1AHN H16 H9  H 0 1 N N N N N N 166.077 130.476 142.972 5.456   -5.433 1.493  H16 A1AHN 78  
A1AHN H15 H10 H 0 1 N N N N N N 167.059 131.814 142.286 5.366   -3.708 1.923  H15 A1AHN 79  
A1AHN H17 H11 H 0 1 N N N N N N 165.305 132.053 142.592 4.616   -4.929 2.978  H17 A1AHN 80  
A1AHN H22 H12 H 0 1 N N N N N N 163.464 125.419 144.562 8.634   3.043  0.573  H22 A1AHN 81  
A1AHN H25 H13 H 0 1 N N N N N N 161.564 124.664 141.207 12.504  3.118  0.043  H25 A1AHN 82  
A1AHN H34 H14 H 0 1 N N N N N N 156.704 143.757 139.684 -17.238 1.267  -0.391 H34 A1AHN 83  
A1AHN H36 H15 H 0 1 N N N N N N 154.619 143.964 142.522 -16.761 2.091  2.943  H36 A1AHN 84  
A1AHN H18 H16 H 0 1 N N N N N N 166.974 129.812 139.450 4.473   -4.820 -0.752 H18 A1AHN 85  
A1AHN H19 H17 H 0 1 N N N N N N 167.795 130.164 141.008 2.898   -3.994 -0.826 H19 A1AHN 86  
A1AHN H21 H18 H 0 1 N N N N N N 164.832 123.372 143.989 8.286   2.788  -1.920 H21 A1AHN 87  
A1AHN H20 H19 H 0 1 N N N N N N 165.203 124.151 142.413 9.452   1.443  -1.902 H20 A1AHN 88  
A1AHN H23 H20 H 0 1 N N N N N N 161.889 123.953 143.905 10.046  4.630  -0.418 H23 A1AHN 89  
A1AHN H27 H21 H 0 1 N N N N N N 161.927 127.256 142.445 10.577  2.692  2.339  H27 A1AHN 90  
A1AHN H28 H22 H 0 1 N N N N N N 160.780 130.482 139.645 14.203  3.193  5.492  H28 A1AHN 91  
A1AHN H29 H23 H 0 1 N N N N N N 163.765 124.889 140.251 12.043  -0.180 0.358  H29 A1AHN 92  
A1AHN H2  H24 H 0 1 N N N N N N 162.308 134.384 141.239 -5.128  -3.177 -1.664 H2  A1AHN 93  
A1AHN H3  H25 H 0 1 N N N N N N 163.808 134.849 142.113 -5.698  -4.620 -0.791 H3  A1AHN 94  
A1AHN H33 H26 H 0 1 N N N N N N 160.319 140.913 140.601 -11.762 -1.230 0.852  H33 A1AHN 95  
A1AHN H32 H27 H 0 1 N N N N N N 162.075 141.244 140.415 -11.192 0.212  -0.021 H32 A1AHN 96  
A1AHN H35 H28 H 0 1 N N N N N N 159.068 143.044 139.742 -15.713 -0.129 -1.702 H35 A1AHN 97  
A1AHN H37 H29 H 0 1 N N N N N N 155.441 145.758 139.035 -17.407 2.965  -0.632 H37 A1AHN 98  
A1AHN H4  H30 H 0 1 N N N N N N 160.979 135.871 142.449 -6.626  -3.172 0.996  H4  A1AHN 99  
A1AHN H5  H31 H 0 1 N N N N N N 162.210 135.474 143.695 -6.056  -1.729 0.123  H5  A1AHN 100 
A1AHN H38 H32 H 0 1 N N N N N N 154.409 147.598 140.919 -17.646 5.393  1.155  H38 A1AHN 101 
A1AHN H39 H33 H 0 1 N N N N N N 155.871 146.326 142.828 -15.146 3.982  1.706  H39 A1AHN 102 
A1AHN H43 H34 H 0 1 N N N N N N 152.704 146.472 140.136 -19.778 4.367  0.699  H43 A1AHN 103 
A1AHN H42 H35 H 0 1 N N N N N N 152.930 145.387 138.722 -19.163 4.748  -0.927 H42 A1AHN 104 
A1AHN H46 H36 H 0 1 N N N N N N 164.448 129.311 141.626 2.304   -3.879 2.811  H46 A1AHN 105 
A1AHN H47 H37 H 0 1 N N N N N N 163.659 130.897 141.327 3.176   -2.570 1.977  H47 A1AHN 106 
A1AHN H45 H38 H 0 1 N N N N N N 164.111 129.843 139.944 1.751   -3.316 1.216  H45 A1AHN 107 
A1AHN H12 H39 H 0 1 N N N N N N 164.180 132.424 136.867 0.545   -4.616 1.494  H12 A1AHN 108 
A1AHN H31 H40 H 0 1 N N N N N N 162.488 129.055 135.818 16.489  -0.650 4.590  H31 A1AHN 109 
A1AHN H30 H41 H 0 1 N N N N N N 163.791 128.211 136.322 15.746  -1.327 3.243  H30 A1AHN 110 
A1AHN H40 H42 H 0 1 N N N N N N 156.703 147.831 141.311 -16.596 5.444  -1.015 H40 A1AHN 111 
A1AHN H41 H43 H 0 1 N N N N N N 153.725 145.757 143.585 -16.232 5.488  3.212  H41 A1AHN 112 
A1AHN H44 H44 H 0 1 N N N N N N 152.696 147.598 138.128 -20.941 3.155  -0.999 H44 A1AHN 113 
A1AHN H48 H45 H 0 1 N N N N N N 163.077 121.054 144.671 8.820   4.026  -3.636 H48 A1AHN 114 
A1AHN H24 H46 H 0 1 N N N N N N 161.649 120.254 141.552 11.607  4.458  -5.054 H24 A1AHN 115 
A1AHN H49 H47 H 0 1 N N N N N N 168.910 128.512 142.832 3.056   -1.042 -1.964 H49 A1AHN 116 
A1AHN H14 H48 H 0 1 N N N N N N 165.409 133.199 141.467 4.019   -6.702 -0.281 H14 A1AHN 117 
A1AHN H50 H49 H 0 1 N N N N N N 168.907 125.585 144.375 5.275   1.865  -2.274 H50 A1AHN 118 
A1AHN H26 H50 H 0 1 N N N N N N 160.004 124.625 142.942 12.492  4.542  1.961  H26 A1AHN 119 
# 
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 
A1AHN N7  C21 SING N N 1   
A1AHN N2  C6  SING N N 2   
A1AHN N2  C7  SING N N 3   
A1AHN C21 N6  DOUB Y N 4   
A1AHN C21 C20 SING Y N 5   
A1AHN C6  C5  SING N N 6   
A1AHN N6  C18 SING Y N 7   
A1AHN O2  C7  DOUB N N 8   
A1AHN O1  C1  DOUB N N 9   
A1AHN O15 C32 SING N N 10  
A1AHN N5  C20 SING Y N 11  
A1AHN N5  C19 DOUB Y N 12  
A1AHN C7  C8  SING N N 13  
A1AHN C20 C17 DOUB Y N 14  
A1AHN C5  C1  SING N N 15  
A1AHN C1  N1  SING N N 16  
A1AHN C32 C29 SING N N 17  
A1AHN C18 N4  DOUB Y N 18  
A1AHN C29 O12 SING N N 19  
A1AHN C29 C30 SING N N 20  
A1AHN C19 N3  SING Y N 21  
A1AHN C8  O3  SING N N 22  
A1AHN C8  C9  SING N N 23  
A1AHN C17 N4  SING Y N 24  
A1AHN C17 N3  SING Y N 25  
A1AHN O12 C28 SING N N 26  
A1AHN C11 C9  SING N N 27  
A1AHN C11 O20 SING N N 28  
A1AHN N3  C16 SING N N 29  
A1AHN C26 C27 DOUB N N 30  
A1AHN C26 N9  SING N N 31  
A1AHN N1  C2  SING N N 32  
A1AHN O13 C30 SING N N 33  
A1AHN C27 C24 SING N N 34  
A1AHN C9  C33 SING N N 35  
A1AHN C9  C10 SING N N 36  
A1AHN C30 C31 SING N N 37  
A1AHN O21 P1  DOUB N N 38  
A1AHN O20 P1  SING N N 39  
A1AHN C23 S2  SING N N 40  
A1AHN C23 C22 SING N N 41  
A1AHN C2  C3  SING N N 42  
A1AHN P1  O4  SING N N 43  
A1AHN P1  O22 SING N N 44  
A1AHN C4  C22 SING N N 45  
A1AHN C4  S1  SING N N 46  
A1AHN C28 N9  SING N N 47  
A1AHN C28 C31 SING N N 48  
A1AHN N9  C25 SING N N 49  
A1AHN C24 S2  SING N N 50  
A1AHN C24 N8  DOUB N N 51  
A1AHN O4  P2  SING N N 52  
A1AHN O17 P3  SING N N 53  
A1AHN C16 C15 SING N N 54  
A1AHN C16 O9  SING N N 55  
A1AHN C22 O10 DOUB N N 56  
A1AHN C31 O14 SING N N 57  
A1AHN C15 O8  SING N N 58  
A1AHN C15 C14 SING N N 59  
A1AHN O7  P3  SING N N 60  
A1AHN O7  C14 SING N N 61  
A1AHN O9  C13 SING N N 62  
A1AHN O18 P3  DOUB N N 63  
A1AHN C3  S1  SING N N 64  
A1AHN P3  O16 SING N N 65  
A1AHN C25 N8  SING N N 66  
A1AHN C25 O11 DOUB N N 67  
A1AHN C14 C13 SING N N 68  
A1AHN O19 P2  DOUB N N 69  
A1AHN P2  O6  SING N N 70  
A1AHN P2  O5  SING N N 71  
A1AHN C12 C13 SING N N 72  
A1AHN C12 O6  SING N N 73  
A1AHN N1  H1  SING N N 74  
A1AHN C4  H6  SING N N 75  
A1AHN C4  H7  SING N N 76  
A1AHN C5  H9  SING N N 77  
A1AHN C5  H8  SING N N 78  
A1AHN C6  H11 SING N N 79  
A1AHN C6  H10 SING N N 80  
A1AHN C8  H13 SING N N 81  
A1AHN C10 H16 SING N N 82  
A1AHN C10 H15 SING N N 83  
A1AHN C10 H17 SING N N 84  
A1AHN C13 H22 SING N N 85  
A1AHN C15 H25 SING N N 86  
A1AHN C26 H34 SING N N 87  
A1AHN C28 H36 SING N N 88  
A1AHN C11 H18 SING N N 89  
A1AHN C11 H19 SING N N 90  
A1AHN C12 H21 SING N N 91  
A1AHN C12 H20 SING N N 92  
A1AHN C14 H23 SING N N 93  
A1AHN C16 H27 SING N N 94  
A1AHN C18 H28 SING N N 95  
A1AHN C19 H29 SING N N 96  
A1AHN C2  H2  SING N N 97  
A1AHN C2  H3  SING N N 98  
A1AHN C23 H33 SING N N 99  
A1AHN C23 H32 SING N N 100 
A1AHN C27 H35 SING N N 101 
A1AHN C29 H37 SING N N 102 
A1AHN C3  H4  SING N N 103 
A1AHN C3  H5  SING N N 104 
A1AHN C30 H38 SING N N 105 
A1AHN C31 H39 SING N N 106 
A1AHN C32 H43 SING N N 107 
A1AHN C32 H42 SING N N 108 
A1AHN C33 H46 SING N N 109 
A1AHN C33 H47 SING N N 110 
A1AHN C33 H45 SING N N 111 
A1AHN N2  H12 SING N N 112 
A1AHN N7  H31 SING N N 113 
A1AHN N7  H30 SING N N 114 
A1AHN O13 H40 SING N N 115 
A1AHN O14 H41 SING N N 116 
A1AHN O15 H44 SING N N 117 
A1AHN O16 H48 SING N N 118 
A1AHN O17 H24 SING N N 119 
A1AHN O22 H49 SING N N 120 
A1AHN O3  H14 SING N N 121 
A1AHN O5  H50 SING N N 122 
A1AHN O8  H26 SING N N 123 
# 
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 
A1AHN SMILES           ACDLabs              12.01 "OC1C(O)C(CO)OC1N1C=CC(=NC1=O)SCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O"                                                                                                                                                                                                                                                                                       
A1AHN InChI            InChI                1.06  "InChI=1S/C33H50N9O22P3S2/c1-33(2,13-60-67(57,58)64-66(55,56)59-10-18-25(63-65(52,53)54)24(48)31(62-18)42-15-39-21-27(34)37-14-38-28(21)42)26(49)29(50)36-5-3-19(45)35-6-8-68-11-16(44)12-69-20-4-7-41(32(51)40-20)30-23(47)22(46)17(9-43)61-30/h4,7,14-15,17-18,22-26,30-31,43,46-49H,3,5-6,8-13H2,1-2H3,(H,35,45)(H,36,50)(H,55,56)(H,57,58)(H2,34,37,38)(H2,52,53,54)/t17-,18+,22-,23+,24+,25-,26+,30+,31+/m0/s1" 
A1AHN InChIKey         InChI                1.06  XSHNUOJAICKWRY-KAESTEPRSA-N                                                                                                                                                                                                                                                                                                                                                                                          
A1AHN SMILES_CANONICAL CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O"                                                                                                                                                                                                                                         
A1AHN SMILES           CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O"                                                                                                                                                                                                                                                    
A1AHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O"                                                                                                                                                                                                                                         
A1AHN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)C5C(C(C(O5)CO)O)O)O"                                                                                                                                                                                                                                                                                   
# 
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 
A1AHN "SYSTEMATIC NAME" ACDLabs              12.01 "[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3S)-4-({3-[(2-{[3-({1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}sulfanyl)-2-oxopropyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)"                                                       
A1AHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AHN "Create component" 2024-03-08 RCSB 
A1AHN "Initial release"  2024-09-11 RCSB 
# 
