data_A1AAX
# 
_chem_comp.id                                    A1AAX 
_chem_comp.name                                  
;3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H45 N7 O23 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-02 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        995.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8VHE 
_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 
A1AAX C15 C1  C 0 1 N N R N N N -32.131 -7.940  2.248   -8.119  0.843  -0.475 C15 A1AAX 1   
A1AAX C22 C2  C 0 1 Y N N N N N -35.518 -4.810  1.740   -11.632 0.817  -3.268 C22 A1AAX 2   
A1AAX C24 C3  C 0 1 Y N N N N N -35.758 -5.558  -0.471  -11.458 -1.484 -3.201 C24 A1AAX 3   
A1AAX C26 C4  C 0 1 N N R N N N -32.919 -8.537  3.424   -8.811  1.297  0.836  C26 A1AAX 4   
A1AAX C12 C5  C 0 1 N N N N N N -31.788 -11.283 1.095   -5.590  0.475  2.055  C12 A1AAX 5   
A1AAX N18 N1  N 0 1 Y N N N N N -34.066 -7.463  -0.998  -9.541  -2.226 -1.697 N18 A1AAX 6   
A1AAX C01 C6  C 0 1 N N R N N N -35.139 -16.117 -3.657  2.281   -2.410 -0.803 C01 A1AAX 7   
A1AAX C02 C7  C 0 1 N N N N N N -34.317 -15.488 -2.504  1.353   -3.004 0.259  C02 A1AAX 8   
A1AAX C13 C8  C 0 1 N N R N N N -31.688 -10.240 2.247   -6.379  1.251  0.998  C13 A1AAX 9   
A1AAX C17 C9  C 0 1 Y N N N N N -33.132 -8.027  -0.186  -8.675  -1.565 -0.985 C17 A1AAX 10  
A1AAX C19 C10 C 0 1 Y N N N N N -34.698 -6.485  -0.200  -10.366 -1.354 -2.327 C19 A1AAX 11  
A1AAX C20 C11 C 0 1 Y N N N N N -34.097 -6.496  1.117   -9.954  -0.060 -1.966 C20 A1AAX 12  
A1AAX C32 C12 C 0 1 N N R N N N -33.089 -9.957  2.788   -7.627  1.889  1.640  C32 A1AAX 13  
A1AAX C35 C13 C 0 1 N N R N N N -34.754 -15.735 -5.945  3.989   -0.916 -1.152 C35 A1AAX 14  
A1AAX C36 C14 C 0 1 N N R N N N -33.804 -16.908 -5.470  4.677   -2.299 -1.224 C36 A1AAX 15  
A1AAX C38 C15 C 0 1 N N S N N N -34.458 -17.399 -4.131  3.527   -3.304 -0.990 C38 A1AAX 16  
A1AAX C41 C16 C 0 1 N N N N N N -32.787 -14.057 -6.389  5.198   -0.100 0.844  C41 A1AAX 17  
A1AAX C42 C17 C 0 1 N N N N N N -32.242 -12.957 -7.019  6.228   0.531  1.363  C42 A1AAX 18  
A1AAX C43 C18 C 0 1 N N R N N N -32.588 -12.612 -8.417  7.092   1.444  0.542  C43 A1AAX 19  
A1AAX C44 C19 C 0 1 N N N N N N -34.061 -12.878 -8.627  6.408   1.819  -0.742 C44 A1AAX 20  
A1AAX C45 C20 C 0 1 N N N N N N -34.640 -13.884 -7.871  5.349   1.126  -1.199 C45 A1AAX 21  
A1AAX C46 C21 C 0 1 N N N N N N -34.828 -12.266 -9.834  6.887   2.923  -1.486 C46 A1AAX 22  
A1AAX C50 C22 C 0 1 N N N N N N -29.471 -13.664 -9.102  9.444   0.715  -1.562 C50 A1AAX 23  
A1AAX C51 C23 C 0 1 N N N N N N -29.048 -12.478 -8.247  10.810  0.026  -1.582 C51 A1AAX 24  
A1AAX C52 C24 C 0 1 N N N N N N -28.237 -11.335 -8.951  11.408  0.136  -2.961 C52 A1AAX 25  
A1AAX C55 C25 C 0 1 N N N N N N -31.938 -15.490 -9.469  9.650   2.101  0.682  C55 A1AAX 26  
A1AAX C56 C26 C 0 1 N N N N N N -31.056 -16.528 -10.111 9.258   3.283  -0.208 C56 A1AAX 27  
A1AAX C57 C27 C 0 1 N N N N N N -31.290 -16.797 -11.639 8.752   4.412  0.651  C57 A1AAX 28  
A1AAX C60 C28 C 0 1 N N N N N N -31.456 -13.032 -11.367 9.571   -0.423 1.468  C60 A1AAX 29  
A1AAX C61 C29 C 0 1 N N N N N N -30.692 -11.755 -11.652 9.078   -1.870 1.417  C61 A1AAX 30  
A1AAX C62 C30 C 0 1 N N N N N N -30.865 -11.153 -13.122 9.778   -2.677 2.480  C62 A1AAX 31  
A1AAX N16 N2  N 0 1 Y N N N N N -33.091 -7.491  1.110   -8.887  -0.225 -1.120 N16 A1AAX 32  
A1AAX N21 N3  N 0 1 Y N N N N N -34.523 -5.630  2.109   -10.614 0.986  -2.451 N21 A1AAX 33  
A1AAX N23 N4  N 0 1 Y N N N N N -36.169 -4.709  0.517   -12.052 -0.379 -3.639 N23 A1AAX 34  
A1AAX N25 N5  N 0 1 N N N N N N -36.425 -5.441  -1.696  -11.908 -2.732 -3.592 N25 A1AAX 35  
A1AAX N40 N6  N 0 1 N N N N N N -34.054 -14.536 -6.762  4.865   0.057  -0.495 N40 A1AAX 36  
A1AAX N47 N7  N 0 1 N N N N N N -34.502 -11.065 -10.461 7.416   3.986  -0.849 N47 A1AAX 37  
A1AAX O03 O1  O 0 1 N N N N N N -33.188 -14.942 -3.006  0.171   -2.207 0.359  O03 A1AAX 38  
A1AAX O05 O2  O 0 1 N N N N N N -31.946 -15.381 -0.781  -1.708  -3.940 0.971  O05 A1AAX 39  
A1AAX O06 O3  O 0 1 N N N N N N -30.704 -14.721 -2.971  -0.489  -2.637 2.757  O06 A1AAX 40  
A1AAX O07 O4  O 0 1 N N N N N N -32.032 -12.988 -1.472  -2.129  -1.367 1.317  O07 A1AAX 41  
A1AAX O09 O5  O 0 1 N N N N N N -34.161 -13.110 -0.127  -2.667  0.032  3.476  O09 A1AAX 42  
A1AAX O10 O6  O 0 1 N N N N N N -34.128 -11.440 -2.051  -3.965  -2.056 2.906  O10 A1AAX 43  
A1AAX O11 O7  O 0 1 N N N N N N -32.766 -10.962 0.163   -4.377  -0.014 1.479  O11 A1AAX 44  
A1AAX O14 O8  O 0 1 N N N N N N -31.211 -8.915  1.827   -6.837  0.353  -0.026 O14 A1AAX 45  
A1AAX O27 O9  O 0 1 N N N N N N -32.160 -8.529  4.523   -9.798  2.296  0.572  O27 A1AAX 46  
A1AAX O29 O10 O 0 1 N N N N N N -33.463 -10.163 5.964   -11.493 1.773  2.368  O29 A1AAX 47  
A1AAX O30 O11 O 0 1 N N N N N N -33.964 -7.637  6.167   -12.149 3.472  0.619  O30 A1AAX 48  
A1AAX O31 O12 O 0 1 N N N N N N -31.791 -8.638  7.134   -11.970 0.913  0.043  O31 A1AAX 49  
A1AAX O33 O13 O 0 1 N N N N N N -33.347 -10.987 3.707   -7.589  3.310  1.501  O33 A1AAX 50  
A1AAX O34 O14 O 0 1 N N N N N N -35.226 -15.216 -4.763  2.800   -1.136 -0.362 O34 A1AAX 51  
A1AAX O37 O15 O 0 1 N N N N N N -33.802 -17.926 -6.423  5.264   -2.500 -2.512 O37 A1AAX 52  
A1AAX O39 O16 O 0 1 N N N N N N -35.395 -18.420 -4.348  3.366   -4.155 -2.126 O39 A1AAX 53  
A1AAX O48 O17 O 0 1 N N N N N N -35.813 -12.855 -10.303 6.821   2.912  -2.702 O48 A1AAX 54  
A1AAX O53 O18 O 0 1 N N N N N N -27.595 -11.631 -10.000 10.804  0.707  -3.838 O53 A1AAX 55  
A1AAX O54 O19 O 0 1 N N N N N N -28.255 -10.185 -8.464  12.612  -0.400 -3.215 O54 A1AAX 56  
A1AAX O58 O20 O 0 1 N N N N N N -30.559 -17.646 -12.212 8.348   5.559  0.083  O58 A1AAX 57  
A1AAX O59 O21 O 0 1 N N N N N N -32.188 -16.147 -12.224 8.709   4.285  1.852  O59 A1AAX 58  
A1AAX O63 O22 O 0 1 N N N N N N -31.350 -11.897 -13.999 10.589  -2.149 3.203  O63 A1AAX 59  
A1AAX O64 O23 O 0 1 N N N N N N -30.511 -9.964  -13.335 9.501   -3.983 2.622  O64 A1AAX 60  
A1AAX P04 P1  P 0 1 N N N N N N -31.774 -14.472 -1.962  -1.027  -2.540 1.381  P04 A1AAX 61  
A1AAX P08 P2  P 0 1 N N N N N N -33.391 -12.127 -0.941  -3.299  -0.877 2.308  P08 A1AAX 62  
A1AAX P28 P3  P 0 1 N N N N N N -32.949 -8.758  6.173   -11.355 2.106  0.932  P28 A1AAX 63  
A1AAX P49 P4  P 0 1 N N N N N N -31.329 -13.700 -9.586  8.703   0.579  0.149  P49 A1AAX 64  
A1AAX H1  H1  H 0 1 N N N N N N -31.595 -7.050  2.610   -7.992  1.686  -1.153 H1  A1AAX 65  
A1AAX H2  H2  H 0 1 N N N N N N -35.863 -4.130  2.504   -12.147 1.689  -3.645 H2  A1AAX 66  
A1AAX H3  H3  H 0 1 N N N N N N -33.895 -8.043  3.540   -9.250  0.447  1.359  H3  A1AAX 67  
A1AAX H4  H4  H 0 1 N N N N N N -32.025 -12.265 1.530   -5.355  1.135  2.890  H4  A1AAX 68  
A1AAX H5  H5  H 0 1 N N N N N N -30.816 -11.334 0.582   -6.187  -0.364 2.411  H5  A1AAX 69  
A1AAX H6  H6  H 0 1 N N N N N N -36.144 -16.362 -3.282  1.750   -2.296 -1.748 H6  A1AAX 70  
A1AAX H7  H7  H 0 1 N N N N N N -34.914 -14.707 -2.010  1.083   -4.021 -0.023 H7  A1AAX 71  
A1AAX H8  H8  H 0 1 N N N N N N -34.055 -16.267 -1.773  1.865   -3.017 1.222  H8  A1AAX 72  
A1AAX H9  H9  H 0 1 N N N N N N -31.053 -10.643 3.050   -5.750  2.026  0.561  H9  A1AAX 73  
A1AAX H10 H10 H 0 1 N N N N N N -32.477 -8.821  -0.512  -7.899  -2.012 -0.381 H10 A1AAX 74  
A1AAX H11 H11 H 0 1 N N N N N N -33.824 -9.923  1.970   -7.701  1.609  2.690  H11 A1AAX 75  
A1AAX H12 H12 H 0 1 N N N N N N -35.562 -16.156 -6.562  3.721   -0.572 -2.152 H12 A1AAX 76  
A1AAX H13 H13 H 0 1 N N N N N N -32.796 -16.513 -5.272  5.431   -2.392 -0.442 H13 A1AAX 77  
A1AAX H14 H14 H 0 1 N N N N N N -33.673 -17.699 -3.422  3.711   -3.893 -0.092 H14 A1AAX 78  
A1AAX H15 H15 H 0 1 N N N N N N -32.236 -14.553 -5.604  4.604   -0.752 1.467  H15 A1AAX 79  
A1AAX H17 H17 H 0 1 N N N N N N -31.546 -12.332 -6.479  6.459   0.387  2.408  H17 A1AAX 80  
A1AAX H19 H19 H 0 1 N N N N N N -32.349 -11.561 -8.636  7.301   2.349  1.114  H19 A1AAX 81  
A1AAX H20 H20 H 0 1 N N N N N N -35.633 -14.200 -8.156  4.881   1.412  -2.129 H20 A1AAX 82  
A1AAX H21 H21 H 0 1 N N N N N N -29.247 -14.584 -8.543  9.564   1.767  -1.823 H21 A1AAX 83  
A1AAX H22 H22 H 0 1 N N N N N N -28.878 -13.645 -10.028 8.784   0.235  -2.283 H22 A1AAX 84  
A1AAX H23 H23 H 0 1 N N N N N N -29.962 -12.027 -7.832  11.471  0.507  -0.860 H23 A1AAX 85  
A1AAX H24 H24 H 0 1 N N N N N N -28.426 -12.867 -7.427  10.691  -1.025 -1.321 H24 A1AAX 86  
A1AAX H25 H25 H 0 1 N N N N N N -32.926 -15.542 -9.951  10.720  1.914  0.587  H25 A1AAX 87  
A1AAX H26 H26 H 0 1 N N N N N N -32.036 -15.744 -8.403  9.412   2.333  1.719  H26 A1AAX 88  
A1AAX H27 H27 H 0 1 N N N N N N -31.213 -17.477 -9.577  10.129  3.617  -0.772 H27 A1AAX 89  
A1AAX H28 H28 H 0 1 N N N N N N -30.012 -16.204 -9.985  8.475   2.973  -0.900 H28 A1AAX 90  
A1AAX H29 H29 H 0 1 N N N N N N -32.518 -12.844 -11.581 9.354   0.001  2.448  H29 A1AAX 91  
A1AAX H30 H30 H 0 1 N N N N N N -29.623 -11.960 -11.495 8.002   -1.893 1.593  H30 A1AAX 92  
A1AAX H31 H31 H 0 1 N N N N N N -37.118 -4.723  -1.631  -11.469 -3.532 -3.261 H31 A1AAX 93  
A1AAX H32 H32 H 0 1 N N N N N N -35.768 -5.206  -2.412  -12.664 -2.809 -4.195 H32 A1AAX 94  
A1AAX H33 H33 H 0 1 N N N N N N -35.050 -10.738 -11.231 7.654   3.921  0.089  H33 A1AAX 95  
A1AAX H34 H34 H 0 1 N N N N N N -33.720 -10.530 -10.141 7.558   4.817  -1.328 H34 A1AAX 96  
A1AAX H35 H35 H 0 1 N N N N N N -31.295 -16.072 -0.815  -2.083  -3.949 0.080  H35 A1AAX 97  
A1AAX H36 H36 H 0 1 N N N N N N -35.053 -13.159 -0.449  -2.214  0.824  3.156  H36 A1AAX 98  
A1AAX H37 H37 H 0 1 N N N N N N -34.832 -7.996  6.024   -13.095 3.430  0.813  H37 A1AAX 99  
A1AAX H38 H38 H 0 1 N N N N N N -31.563 -9.499  7.465   -11.913 1.064  -0.910 H38 A1AAX 100 
A1AAX H39 H39 H 0 1 N N N N N N -33.386 -10.626 4.585   -6.833  3.728  1.936  H39 A1AAX 101 
A1AAX H40 H40 H 0 1 N N N N N N -33.231 -18.629 -6.135  5.709   -3.353 -2.613 H40 A1AAX 102 
A1AAX H41 H41 H 0 1 N N N N N N -35.768 -18.690 -3.517  4.143   -4.696 -2.325 H41 A1AAX 103 
A1AAX H42 H42 H 0 1 N N N N N N -27.725 -9.606  -8.999  12.954  -0.304 -4.115 H42 A1AAX 104 
A1AAX H43 H43 H 0 1 N N N N N N -30.799 -17.704 -13.129 8.031   6.255  0.675  H43 A1AAX 105 
A1AAX H44 H44 H 0 1 N N N N N N -30.672 -9.743  -14.245 9.975   -4.459 3.318  H44 A1AAX 106 
A1AAX H16 H16 H 0 1 N N N N N N -31.077 -13.810 -12.046 10.647  -0.400 1.292  H16 A1AAX 107 
A1AAX H18 H18 H 0 1 N N N N N N -31.029 -10.993 -10.934 9.295   -2.294 0.437  H18 A1AAX 108 
A1AAX H45 H45 H 0 1 N N N N N N ?       ?       ?       7.958   -0.617 -0.269 H45 A1AAX 109 
# 
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 
A1AAX O63 C62 DOUB N N 1   
A1AAX O64 C62 SING N N 2   
A1AAX C62 C61 SING N N 3   
A1AAX O59 C57 DOUB N N 4   
A1AAX O58 C57 SING N N 5   
A1AAX C61 C60 SING N N 6   
A1AAX C57 C56 SING N N 7   
A1AAX C60 P49 SING N N 8   
A1AAX N47 C46 SING N N 9   
A1AAX O48 C46 DOUB N N 10  
A1AAX C56 C55 SING N N 11  
A1AAX O53 C52 DOUB N N 12  
A1AAX C46 C44 SING N N 13  
A1AAX P49 C55 SING N N 14  
A1AAX P49 C50 SING N N 15  
A1AAX P49 C43 SING N N 16  
A1AAX C50 C51 SING N N 17  
A1AAX C52 O54 SING N N 18  
A1AAX C52 C51 SING N N 19  
A1AAX C44 C43 SING N N 20  
A1AAX C44 C45 DOUB N N 21  
A1AAX C43 C42 SING N N 22  
A1AAX C45 N40 SING N N 23  
A1AAX C42 C41 DOUB N N 24  
A1AAX N40 C41 SING N N 25  
A1AAX N40 C35 SING N N 26  
A1AAX O37 C36 SING N N 27  
A1AAX C35 C36 SING N N 28  
A1AAX C35 O34 SING N N 29  
A1AAX C36 C38 SING N N 30  
A1AAX O34 C01 SING N N 31  
A1AAX O39 C38 SING N N 32  
A1AAX C38 C01 SING N N 33  
A1AAX C01 C02 SING N N 34  
A1AAX O03 C02 SING N N 35  
A1AAX O03 P04 SING N N 36  
A1AAX O06 P04 DOUB N N 37  
A1AAX O10 P08 DOUB N N 38  
A1AAX P04 O07 SING N N 39  
A1AAX P04 O05 SING N N 40  
A1AAX N25 C24 SING N N 41  
A1AAX O07 P08 SING N N 42  
A1AAX N18 C19 SING Y N 43  
A1AAX N18 C17 DOUB Y N 44  
A1AAX P08 O09 SING N N 45  
A1AAX P08 O11 SING N N 46  
A1AAX C24 C19 DOUB Y N 47  
A1AAX C24 N23 SING Y N 48  
A1AAX C19 C20 SING Y N 49  
A1AAX C17 N16 SING Y N 50  
A1AAX O11 C12 SING N N 51  
A1AAX N23 C22 DOUB Y N 52  
A1AAX C12 C13 SING N N 53  
A1AAX N16 C20 SING Y N 54  
A1AAX N16 C15 SING N N 55  
A1AAX C20 N21 DOUB Y N 56  
A1AAX C22 N21 SING Y N 57  
A1AAX O14 C13 SING N N 58  
A1AAX O14 C15 SING N N 59  
A1AAX C13 C32 SING N N 60  
A1AAX C15 C26 SING N N 61  
A1AAX C32 C26 SING N N 62  
A1AAX C32 O33 SING N N 63  
A1AAX C26 O27 SING N N 64  
A1AAX O27 P28 SING N N 65  
A1AAX O29 P28 DOUB N N 66  
A1AAX O30 P28 SING N N 67  
A1AAX P28 O31 SING N N 68  
A1AAX C15 H1  SING N N 69  
A1AAX C22 H2  SING N N 70  
A1AAX C26 H3  SING N N 71  
A1AAX C12 H4  SING N N 72  
A1AAX C12 H5  SING N N 73  
A1AAX C01 H6  SING N N 74  
A1AAX C02 H7  SING N N 75  
A1AAX C02 H8  SING N N 76  
A1AAX C13 H9  SING N N 77  
A1AAX C17 H10 SING N N 78  
A1AAX C32 H11 SING N N 79  
A1AAX C35 H12 SING N N 80  
A1AAX C36 H13 SING N N 81  
A1AAX C38 H14 SING N N 82  
A1AAX C41 H15 SING N N 83  
A1AAX C42 H17 SING N N 84  
A1AAX C43 H19 SING N N 85  
A1AAX C45 H20 SING N N 86  
A1AAX C50 H21 SING N N 87  
A1AAX C50 H22 SING N N 88  
A1AAX C51 H23 SING N N 89  
A1AAX C51 H24 SING N N 90  
A1AAX C55 H25 SING N N 91  
A1AAX C55 H26 SING N N 92  
A1AAX C56 H27 SING N N 93  
A1AAX C56 H28 SING N N 94  
A1AAX C60 H29 SING N N 95  
A1AAX C61 H30 SING N N 96  
A1AAX N25 H31 SING N N 97  
A1AAX N25 H32 SING N N 98  
A1AAX N47 H33 SING N N 99  
A1AAX N47 H34 SING N N 100 
A1AAX O05 H35 SING N N 101 
A1AAX O09 H36 SING N N 102 
A1AAX O30 H37 SING N N 103 
A1AAX O31 H38 SING N N 104 
A1AAX O33 H39 SING N N 105 
A1AAX O37 H40 SING N N 106 
A1AAX O39 H41 SING N N 107 
A1AAX O54 H42 SING N N 108 
A1AAX O58 H43 SING N N 109 
A1AAX O64 H44 SING N N 110 
A1AAX C60 H16 SING N N 111 
A1AAX C61 H18 SING N N 112 
A1AAX P49 H45 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 
A1AAX SMILES           ACDLabs              12.01 "O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C=CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O"                                                                                                                                                                                                                                                                                             
A1AAX InChI            InChI                1.06  "InChI=1S/C30H45N7O23P4/c31-26-21-28(34-12-33-26)37(13-35-21)30-25(59-62(48,49)50)23(45)16(58-30)11-56-64(53,54)60-63(51,52)55-10-15-22(44)24(46)29(57-15)36-5-1-17(14(9-36)27(32)47)61(6-2-18(38)39,7-3-19(40)41)8-4-20(42)43/h1,5,9,12-13,15-17,22-25,29-30,44-46,61H,2-4,6-8,10-11H2,(H2,32,47)(H,38,39)(H,40,41)(H,42,43)(H,51,52)(H,53,54)(H2,31,33,34)(H2,48,49,50)/t15-,16-,17-,22-,23-,24-,25-,29-,30-/m1/s1" 
A1AAX InChIKey         InChI                1.06  JKBBAKXQOZUNQB-OUZSCQEMSA-N                                                                                                                                                                                                                                                                                                                                                                                           
A1AAX SMILES_CANONICAL CACTVS               3.385 "NC(=O)C1=CN(C=C[C@H]1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"                                                                                                                                                                                                                                             
A1AAX SMILES           CACTVS               3.385 "NC(=O)C1=CN(C=C[CH]1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O"                                                                                                                                                                                                                                                         
A1AAX 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)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C[C@H](C(=C5)C(=O)N)P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP(=O)(O)O)N"                                                                                                                                                                                                                                           
A1AAX SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N)P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP(=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 
A1AAX "SYSTEMATIC NAME" ACDLabs              12.01 
;3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid (non-preferred name)
;
A1AAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[(4~{R})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-bis(3-hydroxy-3-oxopropyl)-$l^{5}-phosphanyl]propanoic 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 
A1AAX "Create component" 2024-01-02 RCSB 
A1AAX "Initial release"  2024-04-24 RCSB 
# 
