data_A1CZD
# 
_chem_comp.id                                    A1CZD 
_chem_comp.name                                  "S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (11E,14E,16E)-icosa-11,14,16-trienethioate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H68 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-27 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        1056.002 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CZD 
_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        9YX4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CZD C10 C1  C 0 1 N N N N N N 249.193 228.979 211.365 -17.584 -3.626 -1.275 C10 A1CZD 1   
A1CZD C11 C2  C 0 1 N N N N N N 250.350 228.744 210.388 -16.749 -2.686 -2.106 C11 A1CZD 2   
A1CZD C12 C3  C 0 1 N N N N N N 251.774 228.756 210.952 -15.454 -2.359 -1.359 C12 A1CZD 3   
A1CZD C13 C4  C 0 1 N N N N N N 252.876 228.827 209.905 -14.606 -1.404 -2.203 C13 A1CZD 4   
A1CZD C15 C5  C 0 1 N N N N N N 255.333 228.837 209.193 -12.464 -0.123 -2.300 C15 A1CZD 5   
A1CZD C16 C6  C 0 1 N N N N N N 256.636 228.063 209.240 -11.169 0.204  -1.554 C16 A1CZD 6   
A1CZD C17 C7  C 0 1 N N N N N N 257.875 228.904 209.417 -10.321 1.159  -2.397 C17 A1CZD 7   
A1CZD C18 C8  C 0 1 N N N N N N 258.740 229.043 208.182 -9.026  1.486  -1.651 C18 A1CZD 8   
A1CZD C19 C9  C 0 1 N N N N N N 260.134 228.459 208.238 -8.179  2.440  -2.494 C19 A1CZD 9   
A1CZD C20 C10 C 0 1 N N N N N N 261.231 229.482 208.257 -6.903  2.762  -1.759 C20 A1CZD 10  
A1CZD C23 C11 C 0 1 N N N N N N 264.166 230.369 207.979 -4.490  3.815  -1.166 C23 A1CZD 11  
A1CZD C26 C12 C 0 1 N N N N N N 264.871 232.934 209.399 -1.181  5.444  -0.688 C26 A1CZD 12  
A1CZD O27 O1  O 0 1 N N N N N N 263.683 232.705 209.384 -1.015  6.099  -1.694 O27 A1CZD 13  
A1CZD C28 C13 C 0 1 N N N N N N 265.344 234.369 209.626 -0.131  5.444  0.393  C28 A1CZD 14  
A1CZD C01 C14 C 0 1 N N N N N N 237.625 228.618 212.097 -25.487 -0.298 4.665  C01 A1CZD 15  
A1CZD C02 C15 C 0 1 N N N N N N 238.968 227.917 212.049 -24.938 -1.039 3.444  C02 A1CZD 16  
A1CZD C03 C16 C 0 1 N N N N N N 240.080 228.721 211.391 -23.884 -2.052 3.894  C03 A1CZD 17  
A1CZD C04 C17 C 0 1 N N N N N N 241.426 228.675 212.111 -23.343 -2.782 2.692  C04 A1CZD 18  
A1CZD C05 C18 C 0 1 N N N N N N 242.659 228.799 211.222 -22.035 -2.799 2.458  C05 A1CZD 19  
A1CZD C06 C19 C 0 1 N N N N N N 243.998 228.854 211.949 -21.507 -3.511 1.284  C06 A1CZD 20  
A1CZD C07 C20 C 0 1 N N N N N N 245.233 228.865 211.063 -20.199 -3.528 1.050  C07 A1CZD 21  
A1CZD C08 C21 C 0 1 N N N N N N 246.602 228.937 211.752 -19.658 -4.258 -0.152 C08 A1CZD 22  
A1CZD C09 C22 C 0 1 N N N N N N 247.800 228.637 210.860 -18.821 -3.315 -0.978 C09 A1CZD 23  
A1CZD C14 C23 C 0 1 N N N N N N 254.323 228.610 210.325 -13.311 -1.077 -1.457 C14 A1CZD 24  
A1CZD C24 C24 C 0 1 N N N N N N 265.333 230.431 209.000 -3.326  4.715  -1.586 C24 A1CZD 25  
A1CZD C29 C25 C 0 1 N N N N N N 266.857 234.598 209.399 1.032   6.344  -0.026 C29 A1CZD 26  
A1CZD C31 C26 C 0 1 N N N N N N 269.003 233.456 210.043 3.177   7.073  0.872  C31 A1CZD 27  
A1CZD C33 C27 C 0 1 N N R N N N 269.963 232.812 211.118 4.175   7.163  1.997  C33 A1CZD 28  
A1CZD C34 C28 C 0 1 N N N N N N 270.019 233.607 212.467 4.938   5.841  2.109  C34 A1CZD 29  
A1CZD C35 C29 C 0 1 N N N N N N 269.711 235.075 212.181 6.041   5.977  3.161  C35 A1CZD 30  
A1CZD C36 C30 C 0 1 N N N N N N 271.423 233.575 213.088 3.972   4.729  2.523  C36 A1CZD 31  
A1CZD C37 C31 C 0 1 N N N N N N 268.984 232.993 213.534 5.563   5.497  0.756  C37 A1CZD 32  
A1CZD C47 C32 C 0 1 N N N N N N 275.207 229.106 216.369 10.003  -1.059 -0.165 C47 A1CZD 33  
A1CZD C48 C33 C 0 1 N N R N N N 275.492 228.079 215.226 9.727   -2.319 0.658  C48 A1CZD 34  
A1CZD C49 C34 C 0 1 N N S N N N 274.384 226.987 215.191 10.775  -3.399 0.328  C49 A1CZD 35  
A1CZD C50 C35 C 0 1 N N R N N N 275.186 225.856 214.418 9.938   -4.598 -0.180 C50 A1CZD 36  
A1CZD C51 C36 C 0 1 N N R N N N 276.686 226.143 214.749 8.539   -4.292 0.413  C51 A1CZD 37  
A1CZD C54 C37 C 0 1 Y N N N N N 278.347 224.131 215.121 6.774   -4.368 -1.389 C54 A1CZD 38  
A1CZD C56 C38 C 0 1 Y N N N N N 277.951 223.443 217.157 6.044   -6.402 -1.208 C56 A1CZD 39  
A1CZD C57 C39 C 0 1 Y N N N N N 277.883 222.818 218.432 5.410   -7.653 -1.291 C57 A1CZD 40  
A1CZD C59 C40 C 0 1 Y N N N N N 276.205 224.354 218.959 6.740   -8.404 0.440  C59 A1CZD 41  
A1CZD C61 C41 C 0 1 Y N N N N N 277.069 224.559 216.877 7.049   -6.231 -0.242 C61 A1CZD 42  
A1CZD N25 N1  N 0 1 N N N N N N 265.777 231.829 209.219 -2.305  4.715  -0.535 N25 A1CZD 43  
A1CZD N30 N2  N 0 1 N N N N N N 267.732 234.015 210.388 2.053   6.345  1.024  N30 A1CZD 44  
A1CZD N53 N3  N 0 1 Y N N N N N 277.329 224.995 215.589 7.490   -4.939 -0.379 N53 A1CZD 45  
A1CZD N55 N4  N 0 1 Y N N N N N 278.744 223.203 216.024 5.926   -5.228 -1.874 N55 A1CZD 46  
A1CZD N58 N5  N 0 1 Y N N N N N 276.984 223.283 219.360 5.789   -8.612 -0.453 N58 A1CZD 47  
A1CZD N60 N6  N 0 1 Y N N N N N 276.171 225.032 217.800 7.361   -7.249 0.554  N60 A1CZD 48  
A1CZD N62 N7  N 0 1 N N N N N N 278.687 221.731 218.806 4.412   -7.881 -2.223 N62 A1CZD 49  
A1CZD O21 O2  O 0 1 N N N N N N 260.966 230.645 208.313 -6.692  2.276  -0.668 O21 A1CZD 50  
A1CZD O32 O3  O 0 1 N N N N N N 269.258 233.514 208.872 3.385   7.656  -0.171 O32 A1CZD 51  
A1CZD O38 O4  O 0 1 N N N N N N 269.625 232.466 214.598 6.275   4.262  0.861  O38 A1CZD 52  
A1CZD O40 O5  O 0 1 N N N N N N 269.226 230.008 215.235 6.004   3.174  -1.517 O40 A1CZD 53  
A1CZD O41 O6  O 0 1 N N N N N N 270.706 230.635 213.188 8.024   4.570  -0.933 O41 A1CZD 54  
A1CZD O42 O7  O 0 1 N N N N N N 271.694 230.701 215.482 7.851   2.288  0.132  O42 A1CZD 55  
A1CZD O44 O8  O 0 1 N N N N N N 273.664 230.068 213.850 8.966   1.316  -1.913 O44 A1CZD 56  
A1CZD O45 O9  O 0 1 N N N N N N 273.825 231.991 215.512 10.469  2.187  -0.082 O45 A1CZD 57  
A1CZD O46 O10 O 0 1 N N N N N N 273.894 229.531 216.348 9.088   -0.030 0.219  O46 A1CZD 58  
A1CZD O52 O11 O 0 1 N N N N N N 276.715 227.339 215.465 8.438   -2.855 0.313  O52 A1CZD 59  
A1CZD O63 O12 O 0 1 N N N N N N 274.983 226.060 213.073 10.450  -5.831 0.331  O63 A1CZD 60  
A1CZD O64 O13 O 0 1 N N N N N N 273.292 227.400 214.532 11.508  -3.759 1.501  O64 A1CZD 61  
A1CZD O66 O14 O 0 1 N N N N N N 272.093 225.267 215.542 13.832  -4.563 0.572  O66 A1CZD 62  
A1CZD O67 O15 O 0 1 N N N N N N 271.699 226.018 213.116 13.474  -2.184 1.334  O67 A1CZD 63  
A1CZD O68 O16 O 0 1 N N N N N N 270.724 227.349 215.104 13.570  -3.966 3.119  O68 A1CZD 64  
A1CZD O69 O17 O 0 1 N N N N N N 269.446 231.552 211.394 5.096   8.223  1.734  O69 A1CZD 65  
A1CZD P39 P1  P 0 1 N N N N N N 270.345 230.772 214.618 7.060   3.595  -0.377 P39 A1CZD 66  
A1CZD P43 P2  P 0 1 N N N N N N 273.282 230.646 215.169 9.091   1.438  -0.444 P43 A1CZD 67  
A1CZD P65 P3  P 0 1 N N N N N N 271.759 226.383 214.575 13.104  -3.587 1.625  P65 A1CZD 68  
A1CZD S22 S1  S 0 1 N N N N N N 262.993 228.965 208.182 -5.751  3.814  -2.464 S22 A1CZD 69  
A1CZD H1  H1  H 0 1 N N N N N N 249.358 229.367 212.359 -17.163 -4.558 -0.928 H1  A1CZD 70  
A1CZD H2  H2  H 0 1 N N N N N N 250.295 229.529 209.619 -16.510 -3.158 -3.059 H2  A1CZD 71  
A1CZD H3  H3  H 0 1 N N N N N N 250.190 227.761 209.921 -17.307 -1.767 -2.285 H3  A1CZD 72  
A1CZD H4  H4  H 0 1 N N N N N N 251.918 227.836 211.538 -15.693 -1.887 -0.406 H4  A1CZD 73  
A1CZD H5  H5  H 0 1 N N N N N N 251.873 229.630 211.612 -14.896 -3.278 -1.180 H5  A1CZD 74  
A1CZD H6  H6  H 0 1 N N N N N N 252.821 229.827 209.450 -14.367 -1.876 -3.156 H6  A1CZD 75  
A1CZD H7  H7  H 0 1 N N N N N N 252.645 228.065 209.145 -15.164 -0.485 -2.382 H7  A1CZD 76  
A1CZD H8  H8  H 0 1 N N N N N N 255.587 229.907 209.190 -13.022 0.796  -2.479 H8  A1CZD 77  
A1CZD H9  H9  H 0 1 N N N N N N 254.831 228.577 208.249 -12.225 -0.595 -3.253 H9  A1CZD 78  
A1CZD H10 H10 H 0 1 N N N N N N 256.582 227.356 210.081 -11.408 0.676  -0.601 H10 A1CZD 79  
A1CZD H11 H11 H 0 1 N N N N N N 256.735 227.505 208.297 -10.611 -0.715 -1.374 H11 A1CZD 80  
A1CZD H12 H12 H 0 1 N N N N N N 258.485 228.448 210.211 -10.082 0.687  -3.350 H12 A1CZD 81  
A1CZD H13 H13 H 0 1 N N N N N N 257.561 229.911 209.728 -10.879 2.078  -2.577 H13 A1CZD 82  
A1CZD H14 H14 H 0 1 N N N N N N 258.841 230.118 207.969 -9.265  1.957  -0.698 H14 A1CZD 83  
A1CZD H15 H15 H 0 1 N N N N N N 258.210 228.553 207.352 -8.468  0.567  -1.472 H15 A1CZD 84  
A1CZD H16 H16 H 0 1 N N N N N N 260.216 227.849 209.150 -7.940  1.968  -3.447 H16 A1CZD 85  
A1CZD H17 H17 H 0 1 N N N N N N 260.275 227.819 207.355 -8.736  3.359  -2.674 H17 A1CZD 86  
A1CZD H18 H18 H 0 1 N N N N N N 264.603 230.300 206.972 -4.126  2.799  -1.013 H18 A1CZD 87  
A1CZD H19 H19 H 0 1 N N N N N N 263.592 231.303 208.067 -4.923  4.190  -0.239 H19 A1CZD 88  
A1CZD H20 H20 H 0 1 N N N N N N 264.792 235.024 208.936 -0.565  5.819  1.321  H20 A1CZD 89  
A1CZD H21 H21 H 0 1 N N N N N N 265.108 234.647 210.664 0.232   4.428  0.547  H21 A1CZD 90  
A1CZD H22 H22 H 0 1 N N N N N N 236.887 227.965 212.587 -25.941 -1.014 5.351  H22 A1CZD 91  
A1CZD H23 H23 H 0 1 N N N N N N 237.721 229.555 212.666 -24.674 0.224  5.169  H23 A1CZD 92  
A1CZD H24 H24 H 0 1 N N N N N N 237.292 228.843 211.073 -26.239 0.424  4.344  H24 A1CZD 93  
A1CZD H25 H25 H 0 1 N N N N N N 238.845 226.979 211.488 -25.751 -1.561 2.940  H25 A1CZD 94  
A1CZD H26 H26 H 0 1 N N N N N N 239.273 227.690 213.081 -24.485 -0.323 2.758  H26 A1CZD 95  
A1CZD H27 H27 H 0 1 N N N N N N 240.225 228.332 210.372 -23.070 -1.530 4.399  H27 A1CZD 96  
A1CZD H28 H28 H 0 1 N N N N N N 239.757 229.771 211.340 -24.337 -2.768 4.580  H28 A1CZD 97  
A1CZD H29 H29 H 0 1 N N N N N N 241.500 228.562 213.182 -24.018 -3.291 2.020  H29 A1CZD 98  
A1CZD H30 H30 H 0 1 N N N N N N 242.588 228.845 210.145 -21.360 -2.289 3.129  H30 A1CZD 99  
A1CZD H31 H31 H 0 1 N N N N N N 244.065 228.883 213.027 -22.182 -4.020 0.612  H31 A1CZD 100 
A1CZD H32 H32 H 0 1 N N N N N N 245.150 228.824 209.987 -19.524 -3.019 1.722  H32 A1CZD 101 
A1CZD H33 H33 H 0 1 N N N N N N 246.604 228.211 212.579 -19.043 -5.095 0.177  H33 A1CZD 102 
A1CZD H34 H34 H 0 1 N N N N N N 246.726 229.953 212.156 -20.487 -4.630 -0.755 H34 A1CZD 103 
A1CZD H35 H35 H 0 1 N N N N N N 247.662 228.190 209.887 -19.242 -2.382 -1.325 H35 A1CZD 104 
A1CZD H36 H36 H 0 1 N N N N N N 254.429 227.575 210.683 -13.550 -0.605 -0.503 H36 A1CZD 105 
A1CZD H37 H37 H 0 1 N N N N N N 254.556 229.307 211.143 -12.753 -1.996 -1.277 H37 A1CZD 106 
A1CZD H38 H38 H 0 1 N N N N N N 264.996 230.007 209.957 -2.893  4.340  -2.513 H38 A1CZD 107 
A1CZD H39 H39 H 0 1 N N N N N N 266.178 229.842 208.616 -3.690  5.731  -1.740 H39 A1CZD 108 
A1CZD H40 H40 H 0 1 N N N N N N 267.121 234.171 208.420 1.465   5.969  -0.954 H40 A1CZD 109 
A1CZD H41 H41 H 0 1 N N N N N N 267.037 235.683 209.386 0.669   7.360  -0.180 H41 A1CZD 110 
A1CZD H42 H42 H 0 1 N N N N N N 270.977 232.749 210.697 3.651   7.361  2.933  H42 A1CZD 111 
A1CZD H43 H43 H 0 1 N N N N N N 269.747 235.647 213.120 5.591   6.166  4.136  H43 A1CZD 112 
A1CZD H44 H44 H 0 1 N N N N N N 270.457 235.476 211.479 6.619   5.054  3.201  H44 A1CZD 113 
A1CZD H45 H45 H 0 1 N N N N N N 268.708 235.159 211.738 6.696   6.806  2.896  H45 A1CZD 114 
A1CZD H46 H46 H 0 1 N N N N N N 271.421 234.142 214.030 3.260   4.548  1.718  H46 A1CZD 115 
A1CZD H47 H47 H 0 1 N N N N N N 271.711 232.533 213.288 4.534   3.816  2.724  H47 A1CZD 116 
A1CZD H48 H48 H 0 1 N N N N N N 272.143 234.027 212.390 3.435   5.030  3.422  H48 A1CZD 117 
A1CZD H49 H49 H 0 1 N N N N N N 268.312 233.792 213.881 4.777   5.401  0.007  H49 A1CZD 118 
A1CZD H50 H50 H 0 1 N N N N N N 268.393 232.204 213.046 6.251   6.290  0.462  H50 A1CZD 119 
A1CZD H51 H51 H 0 1 N N N N N N 275.413 228.629 217.338 11.024  -0.723 0.016  H51 A1CZD 120 
A1CZD H52 H52 H 0 1 N N N N N N 275.867 229.977 216.241 9.876   -1.281 -1.224 H52 A1CZD 121 
A1CZD H53 H53 H 0 1 N N N N N N 275.526 228.603 214.259 9.757   -2.082 1.721  H53 A1CZD 122 
A1CZD H54 H54 H 0 1 N N N N N N 274.167 226.645 216.214 11.452  -3.049 -0.451 H54 A1CZD 123 
A1CZD H55 H55 H 0 1 N N N N N N 274.888 224.858 214.771 9.904   -4.615 -1.269 H55 A1CZD 124 
A1CZD H56 H56 H 0 1 N N N N N N 277.241 226.238 213.804 8.486   -4.609 1.454  H56 A1CZD 125 
A1CZD H57 H57 H 0 1 N N N N N N 278.770 224.205 214.130 6.890   -3.351 -1.733 H57 A1CZD 126 
A1CZD H58 H58 H 0 1 N N N N N N 275.506 224.704 219.704 7.017   -9.211 1.102  H58 A1CZD 127 
A1CZD H59 H59 H 0 1 N N N N N N 266.759 232.015 209.243 -2.438  4.191  0.270  H59 A1CZD 128 
A1CZD H60 H60 H 0 1 N N N N N N 267.441 234.001 211.345 1.920   5.821  1.830  H60 A1CZD 129 
A1CZD H61 H61 H 0 1 N N N N N N 278.462 221.456 219.741 4.144   -7.173 -2.829 H61 A1CZD 130 
A1CZD H62 H62 H 0 1 N N N N N N 278.522 220.965 218.184 3.982   -8.749 -2.270 H62 A1CZD 131 
A1CZD H63 H63 H 0 1 N N N N N N 268.819 229.456 214.578 5.340   2.535  -1.222 H63 A1CZD 132 
A1CZD H64 H64 H 0 1 N N N N N N 274.368 232.305 214.799 10.618  2.302  0.866  H64 A1CZD 133 
A1CZD H65 H65 H 0 1 N N N N N N 274.073 225.888 212.860 9.908   -6.602 0.115  H65 A1CZD 134 
A1CZD H66 H66 H 0 1 N N N N N N 272.222 224.458 215.061 13.635  -5.501 0.703  H66 A1CZD 135 
A1CZD H67 H67 H 0 1 N N N N N N 270.143 227.608 214.399 14.523  -3.886 3.266  H67 A1CZD 136 
A1CZD H68 H68 H 0 1 N N N N N N 269.932 231.160 212.110 5.598   8.114  0.915  H68 A1CZD 137 
# 
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 
A1CZD C23 S22 SING N N 1   
A1CZD C23 C24 SING N N 2   
A1CZD S22 C20 SING N N 3   
A1CZD C18 C19 SING N N 4   
A1CZD C18 C17 SING N N 5   
A1CZD C19 C20 SING N N 6   
A1CZD C20 O21 DOUB N N 7   
A1CZD O32 C31 DOUB N N 8   
A1CZD C24 N25 SING N N 9   
A1CZD C15 C16 SING N N 10  
A1CZD C15 C14 SING N N 11  
A1CZD N25 C26 SING N N 12  
A1CZD C16 C17 SING N N 13  
A1CZD O27 C26 DOUB N N 14  
A1CZD C26 C28 SING N N 15  
A1CZD C29 C28 SING N N 16  
A1CZD C29 N30 SING N N 17  
A1CZD C13 C14 SING N N 18  
A1CZD C13 C12 SING N N 19  
A1CZD C31 N30 SING N N 20  
A1CZD C31 C33 SING N N 21  
A1CZD C11 C12 SING N N 22  
A1CZD C11 C10 SING N N 23  
A1CZD C09 C10 DOUB N E 24  
A1CZD C09 C08 SING N N 25  
A1CZD C07 C08 SING N N 26  
A1CZD C07 C06 DOUB N E 27  
A1CZD C33 O69 SING N N 28  
A1CZD C33 C34 SING N N 29  
A1CZD C05 C06 SING N N 30  
A1CZD C05 C04 DOUB N E 31  
A1CZD C03 C02 SING N N 32  
A1CZD C03 C04 SING N N 33  
A1CZD C02 C01 SING N N 34  
A1CZD C35 C34 SING N N 35  
A1CZD C34 C36 SING N N 36  
A1CZD C34 C37 SING N N 37  
A1CZD O63 C50 SING N N 38  
A1CZD O67 P65 DOUB N N 39  
A1CZD O41 P39 DOUB N N 40  
A1CZD C37 O38 SING N N 41  
A1CZD O44 P43 DOUB N N 42  
A1CZD C50 C51 SING N N 43  
A1CZD C50 C49 SING N N 44  
A1CZD O64 P65 SING N N 45  
A1CZD O64 C49 SING N N 46  
A1CZD P65 O68 SING N N 47  
A1CZD P65 O66 SING N N 48  
A1CZD O38 P39 SING N N 49  
A1CZD P39 O40 SING N N 50  
A1CZD P39 O42 SING N N 51  
A1CZD C51 O52 SING N N 52  
A1CZD C51 N53 SING N N 53  
A1CZD C54 N53 SING Y N 54  
A1CZD C54 N55 DOUB Y N 55  
A1CZD P43 O42 SING N N 56  
A1CZD P43 O45 SING N N 57  
A1CZD P43 O46 SING N N 58  
A1CZD C49 C48 SING N N 59  
A1CZD C48 O52 SING N N 60  
A1CZD C48 C47 SING N N 61  
A1CZD N53 C61 SING Y N 62  
A1CZD N55 C56 SING Y N 63  
A1CZD O46 C47 SING N N 64  
A1CZD C61 C56 DOUB Y N 65  
A1CZD C61 N60 SING Y N 66  
A1CZD C56 C57 SING Y N 67  
A1CZD N60 C59 DOUB Y N 68  
A1CZD C57 N62 SING N N 69  
A1CZD C57 N58 DOUB Y N 70  
A1CZD C59 N58 SING Y N 71  
A1CZD C10 H1  SING N N 72  
A1CZD C11 H2  SING N N 73  
A1CZD C11 H3  SING N N 74  
A1CZD C12 H4  SING N N 75  
A1CZD C12 H5  SING N N 76  
A1CZD C13 H6  SING N N 77  
A1CZD C13 H7  SING N N 78  
A1CZD C15 H8  SING N N 79  
A1CZD C15 H9  SING N N 80  
A1CZD C16 H10 SING N N 81  
A1CZD C16 H11 SING N N 82  
A1CZD C17 H12 SING N N 83  
A1CZD C17 H13 SING N N 84  
A1CZD C18 H14 SING N N 85  
A1CZD C18 H15 SING N N 86  
A1CZD C19 H16 SING N N 87  
A1CZD C19 H17 SING N N 88  
A1CZD C23 H18 SING N N 89  
A1CZD C23 H19 SING N N 90  
A1CZD C28 H20 SING N N 91  
A1CZD C28 H21 SING N N 92  
A1CZD C01 H22 SING N N 93  
A1CZD C01 H23 SING N N 94  
A1CZD C01 H24 SING N N 95  
A1CZD C02 H25 SING N N 96  
A1CZD C02 H26 SING N N 97  
A1CZD C03 H27 SING N N 98  
A1CZD C03 H28 SING N N 99  
A1CZD C04 H29 SING N N 100 
A1CZD C05 H30 SING N N 101 
A1CZD C06 H31 SING N N 102 
A1CZD C07 H32 SING N N 103 
A1CZD C08 H33 SING N N 104 
A1CZD C08 H34 SING N N 105 
A1CZD C09 H35 SING N N 106 
A1CZD C14 H36 SING N N 107 
A1CZD C14 H37 SING N N 108 
A1CZD C24 H38 SING N N 109 
A1CZD C24 H39 SING N N 110 
A1CZD C29 H40 SING N N 111 
A1CZD C29 H41 SING N N 112 
A1CZD C33 H42 SING N N 113 
A1CZD C35 H43 SING N N 114 
A1CZD C35 H44 SING N N 115 
A1CZD C35 H45 SING N N 116 
A1CZD C36 H46 SING N N 117 
A1CZD C36 H47 SING N N 118 
A1CZD C36 H48 SING N N 119 
A1CZD C37 H49 SING N N 120 
A1CZD C37 H50 SING N N 121 
A1CZD C47 H51 SING N N 122 
A1CZD C47 H52 SING N N 123 
A1CZD C48 H53 SING N N 124 
A1CZD C49 H54 SING N N 125 
A1CZD C50 H55 SING N N 126 
A1CZD C51 H56 SING N N 127 
A1CZD C54 H57 SING N N 128 
A1CZD C59 H58 SING N N 129 
A1CZD N25 H59 SING N N 130 
A1CZD N30 H60 SING N N 131 
A1CZD N62 H61 SING N N 132 
A1CZD N62 H62 SING N N 133 
A1CZD O40 H63 SING N N 134 
A1CZD O45 H64 SING N N 135 
A1CZD O63 H65 SING N N 136 
A1CZD O66 H66 SING N N 137 
A1CZD O68 H67 SING N N 138 
A1CZD O69 H68 SING N N 139 
# 
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 
A1CZD SMILES           ACDLabs              14.52   "CCC\C=C\C=C\C\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O"                                                                                                                                                                                                                                                                                   
A1CZD InChI            InChI                1.06    "InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h6-9,11-12,28-30,34-36,40,51-52H,4-5,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b7-6+,9-8+,12-11+/t30-,34-,35-,36+,40-/m1/s1" 
A1CZD InChIKey         InChI                1.06    VXJQAOBDWILAOY-WVXUJWCUSA-N                                                                                                                                                                                                                                                                                                                                                                                 
A1CZD SMILES_CANONICAL CACTVS               3.385   "CCC/C=C/C=C/C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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"                                                                                                                                                                                                                                                        
A1CZD SMILES           CACTVS               3.385   "CCCC=CC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                                                                                                                                                                   
A1CZD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC/C=C/C=C/C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                                            
A1CZD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCC=CC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(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 
A1CZD "SYSTEMATIC NAME" ACDLabs              14.52   "S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (11E,14E,16E)-icosa-11,14,16-trienethioate (non-preferred name)" 
A1CZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (11~{E},14~{E},16~{E})-icosa-11,14,16-trienethioate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CZD "Create component" 2025-10-27 RCSB 
A1CZD "Initial release"  2025-11-26 RCSB 
# 
