data_A1AH4
# 
_chem_comp.id                                    A1AH4 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[[1-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]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                               "C32 H49 N10 O22 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_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                        1050.772 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AH4 
_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        9B0E 
_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 
A1AH4 N3    N1  N 0 1 N N N N N N 118.011 150.480 155.330 -0.412  -4.912 0.238  N3    A1AH4 1   
A1AH4 C4    C1  C 0 1 N N N N N N 119.852 143.668 159.787 -9.567  -0.757 1.837  C4    A1AH4 2   
A1AH4 C5    C2  C 0 1 N N N N N N 118.117 148.314 154.186 -2.601  -3.914 0.676  C5    A1AH4 3   
A1AH4 C6    C3  C 0 1 N N N N N N 119.042 147.859 155.337 -3.860  -3.407 0.021  C6    A1AH4 4   
A1AH4 C7    C4  C 0 1 N N N N N N 116.680 151.028 155.655 0.588   -5.409 -0.518 C7    A1AH4 5   
A1AH4 C8    C5  C 0 1 Y N N N N N 120.464 155.928 156.972 8.070   5.392  0.534  C8    A1AH4 6   
A1AH4 C10   C6  C 0 1 N N N N N N 118.565 152.840 157.707 2.595   -3.428 -0.052 C10   A1AH4 7   
A1AH4 C20   C7  C 0 1 Y N N N N N 119.173 157.686 156.719 7.731   3.554  1.704  C20   A1AH4 8   
A1AH4 C21   C8  C 0 1 Y N N N N N 120.149 155.986 155.632 7.263   5.671  1.650  C21   A1AH4 9   
A1AH4 C22   C9  C 0 1 Y N N N N N 120.638 155.047 154.795 6.825   6.993  1.838  C22   A1AH4 10  
A1AH4 C24   C10 C 0 1 N N N N N N 122.466 142.936 156.914 -12.999 0.751  1.759  C24   A1AH4 11  
A1AH4 C26   C11 C 0 1 N N N N N N 123.087 143.057 154.525 -15.133 1.712  2.198  C26   A1AH4 12  
A1AH4 C28   C12 C 0 1 N N R N N N 124.241 141.148 153.463 -16.626 2.227  0.329  C28   A1AH4 13  
A1AH4 "C1'" C13 C 0 1 N N R N N N 119.982 157.184 158.939 9.171   3.292  -0.351 "C1'" A1AH4 14  
A1AH4 C11   C14 C 0 1 N N N N N N 117.263 153.700 155.720 3.237   -5.056 -1.834 C11   A1AH4 15  
A1AH4 C12   C15 C 0 1 N N N N N N 116.327 153.980 158.056 4.290   -5.200 0.427  C12   A1AH4 16  
A1AH4 C19   C16 C 0 1 Y N N N N N 121.727 154.021 156.596 7.948   7.602  -0.084 C19   A1AH4 17  
A1AH4 C2    C17 C 0 1 N N N N N N 119.456 147.527 157.835 -6.084  -2.418 0.140  C2    A1AH4 18  
A1AH4 "C2'" C18 C 0 1 N N S N N N 120.649 158.481 159.235 10.673  3.400  0.015  "C2'" A1AH4 19  
A1AH4 C23   C19 C 0 1 N N N N N N 120.546 143.055 158.549 -10.881 -0.214 1.339  C23   A1AH4 20  
A1AH4 C25   C20 C 0 1 N N N N N N 123.610 141.058 155.839 -14.421 1.248  0.009  C25   A1AH4 21  
A1AH4 C27   C21 C 0 1 N N N N N N 122.500 143.653 155.655 -13.956 1.234  2.672  C27   A1AH4 22  
A1AH4 C29   C22 C 0 1 N N R N N N 123.948 141.945 151.224 -18.153 2.015  -1.372 C29   A1AH4 23  
A1AH4 C3    C23 C 0 1 N N N N N N 119.451 145.980 157.937 -7.049  -1.913 1.215  C3    A1AH4 24  
A1AH4 "C3'" C24 C 0 1 N N S N N N 119.573 159.422 159.548 11.256  2.114  -0.621 "C3'" A1AH4 25  
A1AH4 C30   C25 C 0 1 N N R N N N 123.201 140.670 151.365 -17.404 3.329  -1.698 C30   A1AH4 26  
A1AH4 C31   C26 C 0 1 N N S N N N 123.272 140.257 152.767 -16.377 3.470  -0.552 C31   A1AH4 27  
A1AH4 C32   C27 C 0 1 N N N N N N 123.000 143.073 150.953 -18.475 1.252  -2.658 C32   A1AH4 28  
A1AH4 "C4'" C28 C 0 1 N N R N N N 118.516 158.596 160.174 10.035  1.187  -0.784 "C4'" A1AH4 29  
A1AH4 "C5'" C29 C 0 1 N N N N N N 117.165 159.187 159.901 10.268  -0.119 -0.022 "C5'" A1AH4 30  
A1AH4 C9    C30 C 0 1 N N N N N N 117.149 153.044 157.119 3.003   -4.876 -0.333 C9    A1AH4 31  
A1AH4 CAA   C31 C 0 1 N N N N N N 118.243 149.851 154.019 -1.636  -4.419 -0.399 CAA   A1AH4 32  
A1AH4 CAB   C32 C 0 1 N N R N N N 116.430 151.677 157.021 1.888   -5.818 0.126  CAB   A1AH4 33  
A1AH4 N10   N2  N 0 1 N N N N N N 123.644 141.751 154.613 -15.359 1.713  0.855  N10   A1AH4 34  
A1AH4 N4    N3  N 0 1 Y N N N N N 121.240 154.969 157.471 8.387   6.380  -0.297 N4    A1AH4 35  
A1AH4 N5    N4  N 0 1 Y N N N N N 119.253 157.198 155.413 7.095   4.507  2.322  N5    A1AH4 36  
A1AH4 N6    N5  N 0 1 N N N N N N 118.581 147.955 156.731 -4.860  -2.911 0.777  N6    A1AH4 37  
A1AH4 N7    N6  N 0 1 N N N N N N 120.313 155.096 153.370 6.029   7.328  2.919  N7    A1AH4 38  
A1AH4 N8    N7  N 0 1 N N N N N N 121.851 143.554 158.096 -11.793 0.253  2.216  N8    A1AH4 39  
A1AH4 N9    N8  N 0 1 Y N N N N N 119.877 156.933 157.530 8.353   4.051  0.598  N9    A1AH4 40  
A1AH4 NAA   N9  N 0 1 Y N N N N N 121.412 154.082 155.264 7.193   7.914  0.953  NAA   A1AH4 41  
A1AH4 NAB   N10 N 0 1 N N N N N N 123.003 141.675 157.004 -13.262 0.771  0.460  NAB   A1AH4 42  
A1AH4 O1    O1  O 0 1 N N N N N N 120.126 147.437 155.094 -3.974  -3.446 -1.186 O1    A1AH4 43  
A1AH4 O13   O2  O 0 1 N N N N N N 119.813 163.446 160.398 13.654  2.439  -3.793 O13   A1AH4 44  
A1AH4 O14   O3  O 0 1 N N N N N N 118.311 162.240 160.848 14.323  3.041  -1.323 O14   A1AH4 45  
A1AH4 O17   O4  O 0 1 N N N N N N 120.026 142.171 157.951 -11.119 -0.197 0.151  O17   A1AH4 46  
A1AH4 O18   O5  O 0 1 N N N N N N 124.157 139.772 155.934 -14.640 1.256  -1.191 O18   A1AH4 47  
A1AH4 O19   O6  O 0 1 N N N N N N 124.679 142.209 152.501 -17.232 1.259  -0.555 O19   A1AH4 48  
A1AH4 "O2'" O7  O 0 1 N N N N N N 121.425 158.950 158.100 10.854  3.394  1.433  "O2'" A1AH4 49  
A1AH4 O20   O8  O 0 1 N N N N N N 121.809 140.858 150.982 -16.737 3.226  -2.958 O20   A1AH4 50  
A1AH4 O21   O9  O 0 1 N N N N N N 121.957 140.371 153.371 -15.045 3.459  -1.070 O21   A1AH4 51  
A1AH4 O22   O10 O 0 1 N N N N N N 123.482 144.249 151.562 -19.266 0.104  -2.345 O22   A1AH4 52  
A1AH4 O3    O11 O 0 1 N N N N N N 115.069 151.870 157.199 1.758   -5.746 1.547  O3    A1AH4 53  
A1AH4 "O3'" O12 O 0 1 N N N N N N 120.025 160.459 160.464 11.836  2.405  -1.894 "O3'" A1AH4 54  
A1AH4 O4    O13 O 0 1 N N N N N N 115.100 154.307 157.427 5.331   -4.321 -0.002 O4    A1AH4 55  
A1AH4 "O4'" O14 O 0 1 N N N N N N 118.617 157.241 159.555 8.898   1.878  -0.240 "O4'" A1AH4 56  
A1AH4 O5    O15 O 0 1 N N N N N N 114.247 156.538 156.432 6.780   -4.258 2.064  O5    A1AH4 57  
A1AH4 "O5'" O16 O 0 1 N N N N N N 116.188 158.469 160.646 9.186   -1.017 -0.273 "O5'" A1AH4 58  
A1AH4 O7    O17 O 0 1 N N N N N N 115.485 156.691 158.696 7.693   -3.166 -0.020 O7    A1AH4 59  
A1AH4 O8    O18 O 0 1 N N N N N N 113.965 157.151 160.727 10.307  -3.394 -0.197 O8    A1AH4 60  
A1AH4 O9    O19 O 0 1 N N N N N N 114.087 158.798 159.184 9.209   -2.392 1.844  O9    A1AH4 61  
A1AH4 OP1   O20 O 0 1 N N N N N N 113.121 155.769 158.233 7.509   -5.781 0.188  OP1   A1AH4 62  
A1AH4 OP2   O21 O 0 1 N N N N N N 120.096 162.319 158.798 13.684  0.688  -1.976 OP2   A1AH4 63  
A1AH4 OP3   O22 O 0 1 N N N N N N 115.803 150.958 154.859 0.441   -5.526 -1.716 OP3   A1AH4 64  
A1AH4 P1    P1  P 0 1 N N N N N N 114.479 155.830 157.691 6.827   -4.379 0.590  P1    A1AH4 65  
A1AH4 P2    P2  P 0 1 N N N N N N 114.921 157.779 159.816 9.101   -2.490 0.371  P2    A1AH4 66  
A1AH4 P3    P3  P 0 1 N N N N N N 119.569 162.026 160.132 13.381  2.112  -2.241 P3    A1AH4 67  
A1AH4 S1    S1  S 0 1 N N N N N N 119.850 145.493 159.654 -8.565  -1.303 0.427  S1    A1AH4 68  
A1AH4 H1    H1  H 0 1 N N N N N N 118.753 150.536 155.998 -0.322  -4.885 1.203  H1    A1AH4 69  
A1AH4 H2    H2  H 0 1 N N N N N N 118.815 143.304 159.842 -9.034  0.023  2.381  H2    A1AH4 70  
A1AH4 H3    H3  H 0 1 N N N N N N 120.394 143.368 160.696 -9.750  -1.602 2.501  H3    A1AH4 71  
A1AH4 H4    H4  H 0 1 N N N N N N 117.075 148.052 154.424 -2.131  -3.105 1.235  H4    A1AH4 72  
A1AH4 H5    H5  H 0 1 N N N N N N 118.416 147.815 153.252 -2.848  -4.730 1.355  H5    A1AH4 73  
A1AH4 H6    H6  H 0 1 N N N N N N 118.486 152.374 158.700 1.678   -3.196 -0.593 H6    A1AH4 74  
A1AH4 H7    H7  H 0 1 N N N N N N 119.148 152.187 157.041 2.428   -3.299 1.018  H7    A1AH4 75  
A1AH4 H8    H8  H 0 1 N N N N N N 119.068 153.814 157.798 3.389   -2.757 -0.379 H8    A1AH4 76  
A1AH4 H9    H9  H 0 1 N N N N N N 118.612 158.559 157.018 7.766   2.523  2.025  H9    A1AH4 77  
A1AH4 H10   H10 H 0 1 N N N N N N 123.115 143.592 153.587 -15.885 2.084  2.878  H10   A1AH4 78  
A1AH4 H11   H11 H 0 1 N N N N N N 125.118 140.557 153.765 -17.304 2.471  1.147  H11   A1AH4 79  
A1AH4 H12   H12 H 0 1 N N N N N N 120.552 156.374 159.417 8.999   3.637  -1.370 H12   A1AH4 80  
A1AH4 H13   H13 H 0 1 N N N N N N 117.776 154.669 155.810 4.100   -4.465 -2.141 H13   A1AH4 81  
A1AH4 H14   H14 H 0 1 N N N N N N 117.838 153.041 155.052 3.423   -6.109 -2.049 H14   A1AH4 82  
A1AH4 H15   H15 H 0 1 N N N N N N 116.256 153.855 155.305 2.356   -4.724 -2.383 H15   A1AH4 83  
A1AH4 H16   H16 H 0 1 N N N N N N 116.127 153.465 159.007 4.123   -5.071 1.496  H16   A1AH4 84  
A1AH4 H17   H17 H 0 1 N N N N N N 116.898 154.900 158.250 4.580   -6.232 0.226  H17   A1AH4 85  
A1AH4 H18   H18 H 0 1 N N N N N N 122.360 153.226 156.963 8.225   8.382  -0.779 H18   A1AH4 86  
A1AH4 H19   H19 H 0 1 N N N N N N 120.481 147.878 157.646 -6.554  -3.227 -0.419 H19   A1AH4 87  
A1AH4 H20   H20 H 0 1 N N N N N N 119.090 147.957 158.779 -5.837  -1.602 -0.539 H20   A1AH4 88  
A1AH4 H21   H21 H 0 1 N N N N N N 121.304 158.362 160.111 11.119  4.290  -0.429 H21   A1AH4 89  
A1AH4 H22   H22 H 0 1 N N N N N N 122.075 144.643 155.585 -13.756 1.224  3.733  H22   A1AH4 90  
A1AH4 H23   H23 H 0 1 N N N N N N 124.669 141.863 150.397 -19.067 2.227  -0.816 H23   A1AH4 91  
A1AH4 H24   H24 H 0 1 N N N N N N 118.456 145.596 157.667 -7.296  -2.729 1.894  H24   A1AH4 92  
A1AH4 H25   H25 H 0 1 N N N N N N 120.203 145.563 157.251 -6.580  -1.104 1.774  H25   A1AH4 93  
A1AH4 H26   H26 H 0 1 N N N N N N 119.190 159.876 158.622 11.993  1.661  0.041  H26   A1AH4 94  
A1AH4 H27   H27 H 0 1 N N N N N N 123.663 139.902 150.727 -18.095 4.173  -1.699 H27   A1AH4 95  
A1AH4 H28   H28 H 0 1 N N N N N N 123.623 139.217 152.830 -16.560 4.383  0.014  H28   A1AH4 96  
A1AH4 H29   H29 H 0 1 N N N N N N 122.918 143.230 149.867 -19.029 1.901  -3.336 H29   A1AH4 97  
A1AH4 H30   H30 H 0 1 N N N N N N 122.010 142.827 151.364 -17.548 0.936  -3.135 H30   A1AH4 98  
A1AH4 H31   H31 H 0 1 N N N N N N 118.682 158.527 161.259 9.870   0.975  -1.840 H31   A1AH4 99  
A1AH4 H32   H32 H 0 1 N N N N N N 117.157 160.244 160.204 11.202  -0.572 -0.355 H32   A1AH4 100 
A1AH4 H33   H33 H 0 1 N N N N N N 116.939 159.111 158.827 10.327  0.090  1.047  H33   A1AH4 101 
A1AH4 H34   H34 H 0 1 N N N N N N 119.251 150.104 153.658 -1.389  -3.603 -1.078 H34   A1AH4 102 
A1AH4 H35   H35 H 0 1 N N N N N N 117.494 150.209 153.297 -2.105  -5.228 -0.958 H35   A1AH4 103 
A1AH4 H36   H36 H 0 1 N N N N N N 116.833 151.016 157.802 2.132   -6.839 -0.166 H36   A1AH4 104 
A1AH4 H37   H37 H 0 1 N N N N N N 117.669 148.313 156.930 -4.769  -2.880 1.742  H37   A1AH4 105 
A1AH4 H38   H38 H 0 1 N N N N N N 120.755 154.332 152.900 5.733   8.244  3.038  H38   A1AH4 106 
A1AH4 H39   H39 H 0 1 N N N N N N 119.322 155.032 153.252 5.766   6.647  3.558  H39   A1AH4 107 
A1AH4 H40   H40 H 0 1 N N N N N N 122.310 144.298 158.581 -11.603 0.239  3.167  H40   A1AH4 108 
A1AH4 H41   H41 H 0 1 N N N N N N 120.176 163.856 159.622 14.567  2.285  -4.073 H41   A1AH4 109 
A1AH4 H42   H42 H 0 1 N N N N N N 117.694 162.685 160.279 14.178  3.989  -1.444 H42   A1AH4 110 
A1AH4 H43   H43 H 0 1 N N N N N N 121.838 159.777 158.318 10.428  4.134  1.887  H43   A1AH4 111 
A1AH4 H44   H44 H 0 1 N N N N N N 121.341 140.037 151.076 -17.331 3.075  -3.706 H44   A1AH4 112 
A1AH4 H45   H45 H 0 1 N N N N N N 122.002 140.103 154.281 -14.853 4.186  -1.678 H45   A1AH4 113 
A1AH4 H46   H46 H 0 1 N N N N N N 122.881 144.964 151.390 -19.508 -0.429 -3.115 H46   A1AH4 114 
A1AH4 H47   H47 H 0 1 N N N N N N 114.608 151.628 156.405 1.541   -4.864 1.878  H47   A1AH4 115 
A1AH4 H48   H48 H 0 1 N N N N N N 113.119 157.575 160.641 10.299  -3.501 -1.158 H48   A1AH4 116 
A1AH4 H49   H49 H 0 1 N N N N N N 112.520 156.190 157.630 7.574   -5.928 -0.765 H49   A1AH4 117 
# 
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 
A1AH4 C32   C29   SING N N 1   
A1AH4 C32   O22   SING N N 2   
A1AH4 O20   C30   SING N N 3   
A1AH4 C29   C30   SING N N 4   
A1AH4 C29   O19   SING N N 5   
A1AH4 C30   C31   SING N N 6   
A1AH4 O19   C28   SING N N 7   
A1AH4 C31   O21   SING N N 8   
A1AH4 C31   C28   SING N N 9   
A1AH4 N7    C22   SING N N 10  
A1AH4 C28   N10   SING N N 11  
A1AH4 CAA   C5    SING N N 12  
A1AH4 CAA   N3    SING N N 13  
A1AH4 C5    C6    SING N N 14  
A1AH4 C26   N10   SING N N 15  
A1AH4 C26   C27   DOUB N N 16  
A1AH4 N10   C25   SING N N 17  
A1AH4 C22   NAA   DOUB Y N 18  
A1AH4 C22   C21   SING Y N 19  
A1AH4 OP3   C7    DOUB N N 20  
A1AH4 O1    C6    DOUB N N 21  
A1AH4 NAA   C19   SING Y N 22  
A1AH4 N3    C7    SING N N 23  
A1AH4 C6    N6    SING N N 24  
A1AH4 N5    C21   SING Y N 25  
A1AH4 N5    C20   DOUB Y N 26  
A1AH4 C21   C8    DOUB Y N 27  
A1AH4 C27   C24   SING N N 28  
A1AH4 C7    CAB   SING N N 29  
A1AH4 C11   C9    SING N N 30  
A1AH4 C25   O18   DOUB N N 31  
A1AH4 C25   NAB   SING N N 32  
A1AH4 O5    P1    DOUB N N 33  
A1AH4 C19   N4    DOUB Y N 34  
A1AH4 C20   N9    SING Y N 35  
A1AH4 N6    C2    SING N N 36  
A1AH4 C24   NAB   DOUB N N 37  
A1AH4 C24   N8    SING N N 38  
A1AH4 C8    N4    SING Y N 39  
A1AH4 C8    N9    SING Y N 40  
A1AH4 CAB   C9    SING N N 41  
A1AH4 CAB   O3    SING N N 42  
A1AH4 C9    C10   SING N N 43  
A1AH4 C9    C12   SING N N 44  
A1AH4 O4    P1    SING N N 45  
A1AH4 O4    C12   SING N N 46  
A1AH4 N9    "C1'" SING N N 47  
A1AH4 P1    OP1   SING N N 48  
A1AH4 P1    O7    SING N N 49  
A1AH4 C2    C3    SING N N 50  
A1AH4 C3    S1    SING N N 51  
A1AH4 O17   C23   DOUB N N 52  
A1AH4 N8    C23   SING N N 53  
A1AH4 "O2'" "C2'" SING N N 54  
A1AH4 C23   C4    SING N N 55  
A1AH4 O7    P2    SING N N 56  
A1AH4 OP2   P3    DOUB N N 57  
A1AH4 "C1'" "C2'" SING N N 58  
A1AH4 "C1'" "O4'" SING N N 59  
A1AH4 O9    P2    DOUB N N 60  
A1AH4 "C2'" "C3'" SING N N 61  
A1AH4 "C3'" "C4'" SING N N 62  
A1AH4 "C3'" "O3'" SING N N 63  
A1AH4 "O4'" "C4'" SING N N 64  
A1AH4 S1    C4    SING N N 65  
A1AH4 P2    "O5'" SING N N 66  
A1AH4 P2    O8    SING N N 67  
A1AH4 "C5'" "C4'" SING N N 68  
A1AH4 "C5'" "O5'" SING N N 69  
A1AH4 P3    O13   SING N N 70  
A1AH4 P3    "O3'" SING N N 71  
A1AH4 P3    O14   SING N N 72  
A1AH4 N3    H1    SING N N 73  
A1AH4 C4    H2    SING N N 74  
A1AH4 C4    H3    SING N N 75  
A1AH4 C5    H4    SING N N 76  
A1AH4 C5    H5    SING N N 77  
A1AH4 C10   H6    SING N N 78  
A1AH4 C10   H7    SING N N 79  
A1AH4 C10   H8    SING N N 80  
A1AH4 C20   H9    SING N N 81  
A1AH4 C26   H10   SING N N 82  
A1AH4 C28   H11   SING N N 83  
A1AH4 "C1'" H12   SING N N 84  
A1AH4 C11   H13   SING N N 85  
A1AH4 C11   H14   SING N N 86  
A1AH4 C11   H15   SING N N 87  
A1AH4 C12   H16   SING N N 88  
A1AH4 C12   H17   SING N N 89  
A1AH4 C19   H18   SING N N 90  
A1AH4 C2    H19   SING N N 91  
A1AH4 C2    H20   SING N N 92  
A1AH4 "C2'" H21   SING N N 93  
A1AH4 C27   H22   SING N N 94  
A1AH4 C29   H23   SING N N 95  
A1AH4 C3    H24   SING N N 96  
A1AH4 C3    H25   SING N N 97  
A1AH4 "C3'" H26   SING N N 98  
A1AH4 C30   H27   SING N N 99  
A1AH4 C31   H28   SING N N 100 
A1AH4 C32   H29   SING N N 101 
A1AH4 C32   H30   SING N N 102 
A1AH4 "C4'" H31   SING N N 103 
A1AH4 "C5'" H32   SING N N 104 
A1AH4 "C5'" H33   SING N N 105 
A1AH4 CAA   H34   SING N N 106 
A1AH4 CAA   H35   SING N N 107 
A1AH4 CAB   H36   SING N N 108 
A1AH4 N6    H37   SING N N 109 
A1AH4 N7    H38   SING N N 110 
A1AH4 N7    H39   SING N N 111 
A1AH4 N8    H40   SING N N 112 
A1AH4 O13   H41   SING N N 113 
A1AH4 O14   H42   SING N N 114 
A1AH4 "O2'" H43   SING N N 115 
A1AH4 O20   H44   SING N N 116 
A1AH4 O21   H45   SING N N 117 
A1AH4 O22   H46   SING N N 118 
A1AH4 O3    H47   SING N N 119 
A1AH4 O8    H48   SING N N 120 
A1AH4 OP1   H49   SING N N 121 
# 
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 
A1AH4 SMILES           ACDLabs              12.01 "OC1C(O)C(CO)OC1N1C=CC(=NC1=O)NC(=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"                                                                                                                                                                                                                                                                                              
A1AH4 InChI            InChI                1.06  "InChI=1S/C32H49N10O22P3S/c1-32(2,12-60-67(57,58)64-66(55,56)59-10-16-24(63-65(52,53)54)23(48)30(62-16)42-14-38-20-26(33)36-13-37-27(20)42)25(49)28(50)35-5-3-18(44)34-6-8-68-11-19(45)39-17-4-7-41(31(51)40-17)29-22(47)21(46)15(9-43)61-29/h4,7,13-16,21-25,29-30,43,46-49H,3,5-6,8-12H2,1-2H3,(H,34,44)(H,35,50)(H,55,56)(H,57,58)(H2,33,36,37)(H2,52,53,54)(H,39,40,45,51)/t15-,16-,21+,22+,23+,24-,25+,29-,30-/m1/s1" 
A1AH4 InChIKey         InChI                1.06  CDGBUBJHIITENP-CLLAXTHFSA-N                                                                                                                                                                                                                                                                                                                                                                                                
A1AH4 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)NC4=NC(=O)N(C=C4)[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O"                                                                                                                                                                                                                                             
A1AH4 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)NC4=NC(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O"                                                                                                                                                                                                                                                           
A1AH4 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)NC4=NC(=O)N(C=C4)[C@H]5[C@H]([C@H]([C@H](O5)CO)O)O)O"                                                                                                                                                                                                                                                   
A1AH4 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)NC4=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 
A1AH4 "SYSTEMATIC NAME" ACDLabs              12.01 "[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[2-({1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}amino)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)"                                                         
A1AH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[[1-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]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 
A1AH4 "Create component" 2024-03-12 RCSB 
A1AH4 "Initial release"  2024-09-11 RCSB 
# 
