data_9S2
# 
_chem_comp.id                                    9S2 
_chem_comp.name                                  "(2S,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-4-{[(S)-{[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-({[(S)-{[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl dihydrogen phosphate (non-preferred name)" 
_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                     2023-07-14 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                     9S2 
_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        8TG5 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
9S2 C13  C1  C 0 1 N N R N N N -0.886  15.170 43.201 -5.636  3.197  0.206  C13  9S2 1   
9S2 C20  C2  C 0 1 N N R N N N -2.094  10.937 42.598 -0.633  -0.634 1.277  C20  9S2 2   
9S2 C21  C3  C 0 1 N N S N N N -3.301  11.775 43.005 0.712   -0.349 0.571  C21  9S2 3   
9S2 C22  C4  C 0 1 N N N N N N -4.568  11.372 42.263 1.575   0.581  1.426  C22  9S2 4   
9S2 C28  C5  C 0 1 N N R N N N -7.416  8.821  43.933 6.359   2.646  0.578  C28  9S2 5   
9S2 C02  C6  C 0 1 Y N N N N N -6.306  18.105 43.656 -11.602 0.008  -2.059 C02  9S2 6   
9S2 C04  C7  C 0 1 Y N N N N N -5.238  16.859 41.999 -11.594 2.171  -2.867 C04  9S2 7   
9S2 C06  C8  C 0 1 Y N N N N N -4.138  17.135 44.034 -9.791  1.531  -1.594 C06  9S2 8   
9S2 C07  C9  C 0 1 Y N N N N N -5.189  17.882 44.512 -10.364 0.257  -1.442 C07  9S2 9   
9S2 C09  C10 C 0 1 Y N N N N N -3.672  17.745 46.082 -8.485  0.253  -0.360 C09  9S2 10  
9S2 C11  C11 C 0 1 N N S N N N -1.915  16.357 44.964 -7.646  2.596  -0.775 C11  9S2 11  
9S2 C14  C12 C 0 1 N N N N N N -1.728  14.727 41.984 -4.733  2.691  1.332  C14  9S2 12  
9S2 C29  C13 C 0 1 N N S N N N -8.166  9.544  45.035 7.570   1.688  0.463  C29  9S2 13  
9S2 C31  C14 C 0 1 N N R N N N -9.583  9.582  44.474 8.096   2.000  -0.961 C31  9S2 14  
9S2 C33  C15 C 0 1 Y N N N N N -11.726 10.454 45.366 10.566  2.514  -0.903 C33  9S2 15  
9S2 C35  C16 C 0 1 Y N N N N N -11.832 9.577  47.361 11.431  0.581  -1.370 C35  9S2 16  
9S2 C36  C17 C 0 1 Y N N N N N -12.129 9.137  48.678 12.224  -0.545 -1.650 C36  9S2 17  
9S2 C39  C18 C 0 1 Y N N N N N -10.154 7.930  48.697 10.300  -1.798 -1.888 C39  9S2 18  
9S2 C41  C19 C 0 1 Y N N N N N -10.656 9.155  46.754 10.035  0.424  -1.364 C41  9S2 19  
9S2 C43  C20 C 0 1 N N R N N N -8.445  7.865  43.321 6.632   3.730  -0.482 C43  9S2 20  
9S2 C44  C21 C 0 1 N N N N N N -8.136  6.459  43.813 6.690   5.106  0.183  C44  9S2 21  
9S2 C47  C22 C 0 1 N N S N N N -2.478  10.678 44.909 0.276   -2.547 0.074  C47  9S2 22  
9S2 C49  C23 C 0 1 Y N N N N N -3.953  9.033  45.841 1.580   -4.328 1.297  C49  9S2 23  
9S2 C51  C24 C 0 1 Y N N N N N -3.107  8.902  47.844 0.808   -6.142 0.393  C51  9S2 24  
9S2 C52  C25 C 0 1 Y N N N N N -2.698  8.679  49.176 0.477   -7.440 -0.030 C52  9S2 25  
9S2 C55  C26 C 0 1 Y N N N N N -0.992  10.245 48.922 -1.037  -6.533 -1.518 C55  9S2 26  
9S2 C57  C27 C 0 1 Y N N N N N -2.382  9.829  47.112 0.144   -5.059 -0.208 C57  9S2 27  
9S2 C58  C28 C 0 1 N N R N N N -2.020  9.867  43.676 -0.926  -2.113 0.942  C58  9S2 28  
9S2 C64  C29 C 0 1 N N S N N N -1.077  14.249 44.416 -6.685  4.174  0.771  C64  9S2 29  
9S2 C66  C30 C 0 1 N N R N N N -2.264  14.877 45.111 -8.043  3.533  0.393  C66  9S2 30  
9S2 N01  N1  N 0 1 N N N N N N -7.444  18.882 44.108 -12.215 -1.227 -1.944 N01  9S2 31  
9S2 N03  N2  N 0 1 Y N N N N N -6.266  17.574 42.438 -12.172 0.989  -2.752 N03  9S2 32  
9S2 N05  N3  N 0 1 Y N N N N N -4.177  16.633 42.780 -10.434 2.447  -2.310 N05  9S2 33  
9S2 N08  N4  N 0 1 Y N N N N N -4.872  18.246 45.782 -9.517  -0.474 -0.678 N08  9S2 34  
9S2 N10  N5  N 0 1 Y N N N N N -3.214  17.083 45.036 -8.605  1.497  -0.904 N10  9S2 35  
9S2 N32  N6  N 0 1 Y N N N N N -10.629 9.729  45.514 9.517   1.660  -1.072 N32  9S2 36  
9S2 N34  N7  N 0 1 Y N N N N N -12.466 10.373 46.481 11.688  1.878  -1.078 N34  9S2 37  
9S2 N37  N8  N 0 1 N N N N N N -13.360 9.564  49.346 13.605  -0.453 -1.664 N37  9S2 38  
9S2 N38  N9  N 0 1 Y N N N N N -11.270 8.324  49.307 11.617  -1.701 -1.900 N38  9S2 39  
9S2 N40  N10 N 0 1 Y N N N N N -9.843  8.329  47.457 9.518   -0.773 -1.625 N40  9S2 40  
9S2 N48  N11 N 0 1 Y N N N N N -2.923  9.878  45.887 0.655   -3.929 0.379  N48  9S2 41  
9S2 N50  N12 N 0 1 Y N N N N N -4.057  8.419  47.017 1.668   -5.627 1.304  N50  9S2 42  
9S2 N53  N13 N 0 1 N N N N N N -3.407  7.720  49.995 1.093   -8.546 0.530  N53  9S2 43  
9S2 N54  N14 N 0 1 Y N N N N N -1.666  9.348  49.665 -0.443  -7.582 -0.979 N54  9S2 44  
9S2 N56  N15 N 0 1 Y N N N N N -1.357  10.475 47.665 -0.763  -5.299 -1.149 N56  9S2 45  
9S2 O12  O1  O 0 1 N N N N N N -1.308  16.488 43.656 -6.350  2.096  -0.381 O12  9S2 46  
9S2 O15  O2  O 0 1 N N N N N N -0.976  13.914 41.040 -3.703  1.867  0.783  O15  9S2 47  
9S2 O17  O3  O 0 1 N N N N N N 1.203   13.032 42.090 -3.213  0.351  2.740  O17  9S2 48  
9S2 O18  O4  O 0 1 N N N N N N 0.064   11.554 40.437 -1.644  2.292  2.362  O18  9S2 49  
9S2 O19  O5  O 0 1 N N N N N N -0.914  11.728 42.798 -1.661  0.211  0.755  O19  9S2 50  
9S2 O23  O6  O 0 1 N N N N N N -4.448  9.951  42.013 2.761   0.925  0.707  O23  9S2 51  
9S2 O25  O7  O 0 1 N N N N N N -5.463  7.660  42.223 4.360   1.364  2.611  O25  9S2 52  
9S2 O26  O8  O 0 1 N N N N N N -6.266  9.174  40.428 3.298   3.371  1.508  O26  9S2 53  
9S2 O27  O9  O 0 1 N N N N N N -6.972  9.711  42.874 5.144   1.954  0.285  O27  9S2 54  
9S2 O30  O10 O 0 1 N N N N N N -7.607  10.875 45.215 7.153   0.325  0.566  O30  9S2 55  
9S2 O42  O11 O 0 1 N N N N N N -9.748  8.315  43.780 7.900   3.425  -1.088 O42  9S2 56  
9S2 O45  O12 O 0 1 N N N N N N -6.899  6.490  44.474 6.828   6.115  -0.820 O45  9S2 57  
9S2 O46  O13 O 0 1 N N N N N N -3.530  11.548 44.421 1.341   -1.642 0.439  O46  9S2 58  
9S2 O59  O14 O 0 1 N N N N N N -0.610  9.467  43.853 -2.144  -2.228 0.204  O59  9S2 59  
9S2 O61  O15 O 0 1 N N N N N N -1.494  7.190  44.574 -2.985  -4.463 1.020  O61  9S2 60  
9S2 O62  O16 O 0 1 N N N N N N -0.069  7.337  42.564 -3.995  -2.398 2.062  O62  9S2 61  
9S2 O63  O17 O 0 1 N N N N N N 0.955   7.662  44.762 -4.549  -3.094 -0.412 O63  9S2 62  
9S2 O65  O18 O 0 1 N N N N N N 0.051   14.337 45.305 -6.550  5.460  0.162  O65  9S2 63  
9S2 O67  O19 O 0 1 N N N N N N -2.280  14.512 46.499 -8.972  4.527  -0.043 O67  9S2 64  
9S2 P16  P1  P 0 1 N N N N N N -0.144  12.538 41.573 -2.569  1.162  1.683  P16  9S2 65  
9S2 P24  P2  P 0 1 N N N N N N -5.811  9.072  41.854 3.901   1.892  1.306  P24  9S2 66  
9S2 P60  P3  P 0 1 N N N N N N -0.313  7.874  43.958 -3.409  -3.076 0.725  P60  9S2 67  
9S2 H131 H1  H 0 0 N N N N N N 0.177   15.184 42.919 -5.036  3.697  -0.554 H131 9S2 68  
9S2 H201 H2  H 0 0 N N N N N N -2.190  10.517 41.586 -0.538  -0.497 2.354  H201 9S2 69  
9S2 H211 H3  H 0 0 N N N N N N -3.089  12.838 42.816 0.539   0.091  -0.411 H211 9S2 70  
9S2 H222 H4  H 0 0 N N N N N N -4.646  11.922 41.314 1.015   1.487  1.657  H222 9S2 71  
9S2 H221 H5  H 0 0 N N N N N N -5.455  11.578 42.880 1.846   0.075  2.353  H221 9S2 72  
9S2 H281 H6  H 0 0 N N N N N N -6.574  8.251  44.354 6.314   3.089  1.574  H281 9S2 73  
9S2 H041 H7  H 0 0 N N N N N N -5.259  16.454 40.998 -12.093 2.939  -3.439 H041 9S2 74  
9S2 H091 H8  H 0 0 N N N N N N -3.160  17.862 47.026 -7.654  -0.082 0.245  H091 9S2 75  
9S2 H111 H9  H 0 0 N N N N N N -1.234  16.678 45.766 -7.576  3.154  -1.709 H111 9S2 76  
9S2 H142 H10 H 0 0 N N N N N N -2.091  15.625 41.463 -4.283  3.540  1.847  H142 9S2 77  
9S2 H141 H11 H 0 0 N N N N N N -2.586  14.141 42.346 -5.325  2.109  2.039  H141 9S2 78  
9S2 H291 H12 H 0 0 N N N N N N -8.137  8.964  45.969 8.323   1.921  1.216  H291 9S2 79  
9S2 H311 H13 H 0 0 N N N N N N -9.660  10.413 43.757 7.514   1.465  -1.711 H311 9S2 80  
9S2 H331 H14 H 0 0 N N N N N N -11.985 11.022 44.485 10.479  3.563  -0.664 H331 9S2 81  
9S2 H391 H15 H 0 0 N N N N N N -9.479  7.268  49.218 9.848   -2.757 -2.097 H391 9S2 82  
9S2 H431 H16 H 0 0 N N N N N N -8.381  7.901  42.223 5.847   3.714  -1.238 H431 9S2 83  
9S2 H441 H17 H 0 0 N N N N N N -8.921  6.126  44.507 5.773   5.276  0.747  H441 9S2 84  
9S2 H442 H18 H 0 0 N N N N N N -8.085  5.768  42.959 7.545   5.147  0.859  H442 9S2 85  
9S2 H471 H19 H 0 0 N N N N N N -1.629  11.288 45.253 0.037   -2.444 -0.984 H471 9S2 86  
9S2 H491 H20 H 0 0 N N N N N N -4.597  8.873  44.989 2.157   -3.665 1.924  H491 9S2 87  
9S2 H551 H21 H 0 0 N N N N N N -0.154  10.778 49.347 -1.779  -6.694 -2.286 H551 9S2 88  
9S2 H581 H22 H 0 0 N N N N N N -2.687  9.017  43.470 -0.973  -2.709 1.854  H581 9S2 89  
9S2 H641 H23 H 0 0 N N N N N N -1.292  13.217 44.103 -6.589  4.254  1.854  H641 9S2 90  
9S2 H661 H24 H 0 0 N N N N N N -3.206  14.636 44.597 -8.449  2.963  1.229  H661 9S2 91  
9S2 H011 H25 H 0 0 N N N N N N -8.127  18.929 43.379 -11.791 -1.933 -1.433 H011 9S2 92  
9S2 H012 H26 H 0 0 N N N N N N -7.846  18.447 44.913 -13.069 -1.386 -2.375 H012 9S2 93  
9S2 H371 H27 H 0 0 N N N N N N -13.402 9.159  50.260 14.036  0.396  -1.479 H371 9S2 94  
9S2 H372 H28 H 0 0 N N N N N N -13.369 10.561 49.422 14.141  -1.237 -1.858 H372 9S2 95  
9S2 H531 H29 H 0 0 N N N N N N -2.990  7.683  50.903 1.763   -8.429 1.222  H531 9S2 96  
9S2 H532 H30 H 0 0 N N N N N N -4.364  7.997  50.079 0.856   -9.437 0.230  H532 9S2 97  
9S2 H1   H31 H 0 1 N N N N N N 0.994   11.445 40.278 -1.190  2.862  1.727  H1   9S2 98  
9S2 H2   H32 H 0 1 N N N N N N -6.246  8.313  40.027 2.977   3.780  0.693  H2   9S2 99  
9S2 H301 H33 H 0 0 N N N N N N -8.078  11.326 45.906 7.877   -0.313 0.499  H301 9S2 100 
9S2 H451 H34 H 0 0 N N N N N N -6.240  6.856  43.896 6.871   7.015  -0.469 H451 9S2 101 
9S2 H3   H35 H 0 1 N N N N N N -0.717  6.672  42.362 -4.293  -1.486 1.943  H3   9S2 102 
9S2 H4   H36 H 0 1 N N N N N N 0.763   7.125  45.522 -5.342  -3.588 -0.166 H4   9S2 103 
9S2 H651 H37 H 0 0 N N N N N N -0.086  13.762 46.048 -7.186  6.115  0.481  H651 9S2 104 
9S2 H671 H38 H 0 0 N N N N N N -3.030  14.912 46.924 -9.251  5.138  0.653  H671 9S2 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 
9S2 C02 N01  SING N N 1   
9S2 N03 C02  DOUB Y N 2   
9S2 C04 N03  SING Y N 3   
9S2 N05 C04  DOUB Y N 4   
9S2 C06 N05  SING Y N 5   
9S2 C07 C06  DOUB Y N 6   
9S2 N08 C07  SING Y N 7   
9S2 C09 N08  DOUB Y N 8   
9S2 N10 C09  SING Y N 9   
9S2 C11 N10  SING N N 10  
9S2 O12 C11  SING N N 11  
9S2 C13 O12  SING N N 12  
9S2 O15 C14  SING N N 13  
9S2 P16 O15  SING N N 14  
9S2 O17 P16  DOUB N N 15  
9S2 O18 P16  SING N N 16  
9S2 O19 P16  SING N N 17  
9S2 C20 O19  SING N N 18  
9S2 C21 C20  SING N N 19  
9S2 O23 C22  SING N N 20  
9S2 P24 O23  SING N N 21  
9S2 O25 P24  DOUB N N 22  
9S2 O26 P24  SING N N 23  
9S2 O27 P24  SING N N 24  
9S2 C28 O27  SING N N 25  
9S2 C29 C28  SING N N 26  
9S2 O30 C29  SING N N 27  
9S2 C31 C29  SING N N 28  
9S2 C33 N32  SING Y N 29  
9S2 N34 C33  DOUB Y N 30  
9S2 C35 N34  SING Y N 31  
9S2 C36 C35  DOUB Y N 32  
9S2 N37 C36  SING N N 33  
9S2 N38 C36  SING Y N 34  
9S2 C39 N38  DOUB Y N 35  
9S2 N40 C39  SING Y N 36  
9S2 C41 N40  DOUB Y N 37  
9S2 N32 C31  SING N N 38  
9S2 O42 C31  SING N N 39  
9S2 C43 O42  SING N N 40  
9S2 C44 C43  SING N N 41  
9S2 O45 C44  SING N N 42  
9S2 C22 C21  SING N N 43  
9S2 O46 C21  SING N N 44  
9S2 C47 O46  SING N N 45  
9S2 C49 N48  SING Y N 46  
9S2 N50 C49  DOUB Y N 47  
9S2 C51 N50  SING Y N 48  
9S2 C52 C51  DOUB Y N 49  
9S2 N53 C52  SING N N 50  
9S2 N54 C52  SING Y N 51  
9S2 C55 N54  DOUB Y N 52  
9S2 N56 C55  SING Y N 53  
9S2 C57 N56  DOUB Y N 54  
9S2 N48 C47  SING N N 55  
9S2 C58 C47  SING N N 56  
9S2 O59 C58  SING N N 57  
9S2 P60 O59  SING N N 58  
9S2 O61 P60  DOUB N N 59  
9S2 O62 P60  SING N N 60  
9S2 O63 P60  SING N N 61  
9S2 C14 C13  SING N N 62  
9S2 C64 C13  SING N N 63  
9S2 O65 C64  SING N N 64  
9S2 C66 C64  SING N N 65  
9S2 O67 C66  SING N N 66  
9S2 C02 C07  SING Y N 67  
9S2 C06 N10  SING Y N 68  
9S2 C11 C66  SING N N 69  
9S2 C20 C58  SING N N 70  
9S2 C28 C43  SING N N 71  
9S2 N32 C41  SING Y N 72  
9S2 C35 C41  SING Y N 73  
9S2 N48 C57  SING Y N 74  
9S2 C51 C57  SING Y N 75  
9S2 C13 H131 SING N N 76  
9S2 C20 H201 SING N N 77  
9S2 C21 H211 SING N N 78  
9S2 C22 H222 SING N N 79  
9S2 C22 H221 SING N N 80  
9S2 C28 H281 SING N N 81  
9S2 C04 H041 SING N N 82  
9S2 C09 H091 SING N N 83  
9S2 C11 H111 SING N N 84  
9S2 C14 H142 SING N N 85  
9S2 C14 H141 SING N N 86  
9S2 C29 H291 SING N N 87  
9S2 C31 H311 SING N N 88  
9S2 C33 H331 SING N N 89  
9S2 C39 H391 SING N N 90  
9S2 C43 H431 SING N N 91  
9S2 C44 H441 SING N N 92  
9S2 C44 H442 SING N N 93  
9S2 C47 H471 SING N N 94  
9S2 C49 H491 SING N N 95  
9S2 C55 H551 SING N N 96  
9S2 C58 H581 SING N N 97  
9S2 C64 H641 SING N N 98  
9S2 C66 H661 SING N N 99  
9S2 N01 H011 SING N N 100 
9S2 N01 H012 SING N N 101 
9S2 N37 H371 SING N N 102 
9S2 N37 H372 SING N N 103 
9S2 N53 H531 SING N N 104 
9S2 N53 H532 SING N N 105 
9S2 O18 H1   SING N N 106 
9S2 O26 H2   SING N N 107 
9S2 O30 H301 SING N N 108 
9S2 O45 H451 SING N N 109 
9S2 O62 H3   SING N N 110 
9S2 O63 H4   SING N N 111 
9S2 O65 H651 SING N N 112 
9S2 O67 H671 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 
9S2 SMILES           ACDLabs              12.01 "Nc1ncnc2c1ncn2C1OC(CO)C(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C1O"                                                                                                                                                                                                                                                                                             
9S2 InChI            InChI                1.06  "InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(60-28)2-57-67(55,56)64-20-12(61-30(21(20)62-65(50,51)52)45-9-42-15-24(33)36-6-39-27(15)45)3-58-66(53,54)63-19-10(1-46)59-29(18(19)49)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" 
9S2 InChIKey         InChI                1.06  QNZAOYRRZJFVRM-ZNIXMAFJSA-N                                                                                                                                                                                                                                                                                                                                                                                        
9S2 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](O[C@@H]5CO)n6cnc7c(N)ncnc67)O[C@@H]([C@@H]4O[P](O)(O)=O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O"                                                                                                                                                                                                                              
9S2 SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7c(N)ncnc67)O[CH]([CH]4O[P](O)(O)=O)n8cnc9c(N)ncnc89)[CH](O)[CH]3O"                                                                                                                                                                                                                                                 
9S2 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]4OP(=O)(O)O)n5cnc6c5ncnc6N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)n8cnc9c8ncnc9N)CO)O)O)N"                                                                                                                                                                                                                                   
9S2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4OP(=O)(O)O)n5cnc6c5ncnc6N)COP(=O)(O)OC7C(OC(C7O)n8cnc9c8ncnc9N)CO)O)O)N"                                                                                                                                                                                                                                                                                         
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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 
9S2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-4-{[(S)-{[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-({[(S)-{[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl dihydrogen phosphate (non-preferred name)" 
9S2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},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-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate"                      
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9S2 "Create component" 2023-07-14 RCSB 
9S2 "Initial release"  2024-06-05 RCSB 
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