data_OFN # _chem_comp.id OFN _chem_comp.name "~{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] 3-oxidanylideneicosanethioate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H72 N7 O18 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-02 _chem_comp.pdbx_modified_date 2020-05-08 _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 1076.033 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OFN _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 6Y7F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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.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 OFN C16 C1 C 0 1 N N R 20.360 39.850 -1.546 -12.829 -3.634 -0.095 C16 OFN 1 OFN C17 C2 C 0 1 N N R 21.121 39.894 -0.229 -11.541 -3.280 -0.871 C17 OFN 2 OFN C18 C3 C 0 1 Y N N 21.911 38.342 1.601 -10.867 -5.383 -2.109 C18 OFN 3 OFN C19 C4 C 0 1 Y N N 23.551 38.404 3.067 -11.557 -6.507 -3.991 C19 OFN 4 OFN C20 C5 C 0 1 Y N N 22.131 36.588 3.197 -9.783 -7.413 -2.826 C20 OFN 5 OFN C21 C6 C 0 1 Y N N 21.455 37.125 2.081 -9.873 -6.355 -1.906 C21 OFN 6 OFN C22 C7 C 0 1 Y N N 20.228 37.603 0.416 -9.696 -4.905 -0.303 C22 OFN 7 OFN O10 O1 O 0 1 N N N 18.333 42.632 1.257 -10.307 0.102 1.467 O10 OFN 8 OFN O14 O2 O 0 1 N N N 20.628 43.359 -4.021 -16.026 -3.050 2.065 O14 OFN 9 OFN O15 O3 O 0 1 N N N 21.107 39.204 -2.568 -13.930 -3.782 -0.994 O15 OFN 10 OFN C23 C8 C 0 1 N N N 17.076 38.043 14.562 10.445 1.743 -2.325 C23 OFN 11 OFN C24 C9 C 0 1 N N N 16.405 39.307 15.039 11.831 1.354 -2.772 C24 OFN 12 OFN C25 C10 C 0 1 N N N 16.998 40.033 16.248 12.665 0.950 -1.554 C25 OFN 13 OFN O17 O4 O 0 1 N N N 17.361 37.170 15.358 10.154 1.701 -1.153 O17 OFN 14 OFN C26 C11 C 0 1 N N N 16.678 39.357 17.581 14.071 0.555 -2.008 C26 OFN 15 OFN C27 C12 C 0 1 N N N 15.832 40.217 18.519 14.905 0.151 -0.790 C27 OFN 16 OFN C28 C13 C 0 1 N N N 15.457 39.535 19.837 16.312 -0.244 -1.244 C28 OFN 17 OFN C29 C14 C 0 1 N N N 14.392 40.251 20.675 17.146 -0.648 -0.026 C29 OFN 18 OFN C30 C15 C 0 1 N N N 14.892 41.059 21.882 18.553 -1.043 -0.480 C30 OFN 19 OFN C31 C16 C 0 1 N N N 15.210 40.237 23.128 19.387 -1.447 0.738 C31 OFN 20 OFN C32 C17 C 0 1 N N N 16.575 39.590 23.076 20.794 -1.842 0.284 C32 OFN 21 OFN C33 C18 C 0 1 N N N 17.167 39.174 24.400 21.627 -2.246 1.502 C33 OFN 22 OFN C34 C19 C 0 1 N N N 18.450 38.367 24.215 23.034 -2.640 1.048 C34 OFN 23 OFN C35 C20 C 0 1 N N N 19.099 37.869 25.504 23.868 -3.045 2.265 C35 OFN 24 OFN C36 C21 C 0 1 N N N 18.283 36.839 26.234 25.275 -3.439 1.812 C36 OFN 25 OFN C37 C22 C 0 1 N N N 19.041 36.145 27.341 26.109 -3.843 3.029 C37 OFN 26 OFN C38 C23 C 0 1 N N N 18.530 34.751 27.627 27.516 -4.238 2.576 C38 OFN 27 OFN C39 C24 C 0 1 N N N 17.337 34.704 28.540 28.349 -4.642 3.793 C39 OFN 28 OFN C40 C25 C 0 1 N N N 16.916 33.295 28.860 29.756 -5.037 3.339 C40 OFN 29 OFN C C26 C 0 1 N N N 17.484 37.871 13.033 9.422 2.184 -3.340 C OFN 30 OFN C1 C27 C 0 1 N N N 17.666 39.023 12.061 8.129 2.514 -2.639 C1 OFN 31 OFN O O5 O 0 1 N N N 18.258 38.884 11.023 8.047 2.402 -1.434 O OFN 32 OFN S S1 S 0 1 N N N 17.190 40.608 12.663 6.777 3.047 -3.544 S OFN 33 OFN C2 C28 C 0 1 N N N 18.490 41.734 11.957 5.576 3.276 -2.209 C2 OFN 34 OFN C3 C29 C 0 1 N N N 18.666 41.731 10.444 4.250 3.764 -2.795 C3 OFN 35 OFN N N1 N 0 1 N N N 18.448 43.021 9.785 3.278 3.949 -1.715 N OFN 36 OFN C4 C30 C 0 1 N N N 19.403 43.701 9.142 2.031 4.377 -1.996 C4 OFN 37 OFN O1 O6 O 0 1 N N N 20.537 43.264 8.988 1.714 4.609 -3.144 O1 OFN 38 OFN C5 C31 C 0 1 N N N 19.056 45.082 8.626 1.031 4.567 -0.885 C5 OFN 39 OFN C6 C32 C 0 1 N N N 17.726 45.618 9.110 -0.296 5.055 -1.470 C6 OFN 40 OFN N1 N2 N 0 1 N N N 16.698 45.483 8.089 -1.268 5.240 -0.390 N1 OFN 41 OFN C7 C33 C 0 1 N N N 15.760 44.549 8.151 -2.514 5.668 -0.672 C7 OFN 42 OFN O2 O7 O 0 1 N N N 15.751 43.690 9.023 -2.804 5.989 -1.805 O2 OFN 43 OFN C8 C34 C 0 1 N N R 14.650 44.622 7.112 -3.548 5.748 0.422 C8 OFN 44 OFN O3 O8 O 0 1 N N N 13.394 44.707 7.762 -2.912 5.588 1.692 O3 OFN 45 OFN C9 C35 C 0 1 N N N 14.728 43.526 6.017 -4.583 4.639 0.227 C9 OFN 46 OFN C10 C36 C 0 1 N N N 13.603 43.721 4.994 -5.367 4.893 -1.062 C10 OFN 47 OFN C11 C37 C 0 1 N N N 14.597 42.130 6.638 -3.872 3.288 0.132 C11 OFN 48 OFN C12 C38 C 0 1 N N N 16.068 43.610 5.295 -5.547 4.625 1.416 C12 OFN 49 OFN O4 O9 O 0 1 N N N 16.214 44.900 4.665 -6.514 3.589 1.233 O4 OFN 50 OFN P P1 P 0 1 N N N 17.523 45.514 3.991 -7.686 3.287 2.295 P OFN 51 OFN O5 O10 O 0 1 N N N 17.302 46.786 3.279 -7.093 3.054 3.631 O5 OFN 52 OFN O6 O11 O 0 1 N N N 18.592 45.588 5.052 -8.686 4.547 2.363 O6 OFN 53 OFN O7 O12 O 0 1 N N N 18.013 44.409 2.956 -8.503 1.978 1.835 O7 OFN 54 OFN P1 P2 P 0 1 N N N 17.863 44.185 1.388 -9.545 0.995 2.569 P1 OFN 55 OFN O8 O13 O 0 1 N N N 16.459 44.337 0.963 -8.751 0.032 3.585 O8 OFN 56 OFN O9 O14 O 0 1 N N N 18.909 45.029 0.678 -10.534 1.799 3.322 O9 OFN 57 OFN C13 C39 C 0 1 N N N 18.464 42.103 -0.070 -11.371 -0.795 1.792 C13 OFN 58 OFN C14 C40 C 0 1 N N R 19.924 41.893 -0.380 -11.867 -1.481 0.518 C14 OFN 59 OFN O16 O15 O 0 1 N N N 20.501 40.920 0.525 -10.842 -2.345 -0.020 O16 OFN 60 OFN C15 C41 C 0 1 N N S 20.204 41.351 -1.780 -13.049 -2.423 0.840 C15 OFN 61 OFN O11 O16 O 0 1 N N N 21.454 41.876 -2.267 -14.293 -1.784 0.547 O11 OFN 62 OFN P2 P3 P 0 1 N N N 21.692 42.293 -3.771 -15.464 -1.604 1.637 P2 OFN 63 OFN O13 O17 O 0 1 N N N 23.076 42.905 -3.778 -16.658 -0.730 1.003 O13 OFN 64 OFN O12 O18 O 0 1 N N N 21.574 41.046 -4.641 -14.926 -0.911 2.829 O12 OFN 65 OFN N2 N3 N 0 1 Y N N 21.094 38.658 0.543 -10.729 -4.480 -1.085 N2 OFN 66 OFN N6 N4 N 0 1 Y N N 20.396 36.662 1.314 -9.195 -6.004 -0.787 N6 OFN 67 OFN N5 N5 N 0 1 N N N 21.734 35.502 3.865 -8.824 -8.400 -2.678 N5 OFN 68 OFN N4 N6 N 0 1 Y N N 23.203 37.264 3.663 -10.639 -7.444 -3.842 N4 OFN 69 OFN N3 N7 N 0 1 Y N N 22.960 39.036 2.051 -11.679 -5.498 -3.155 N3 OFN 70 OFN H1 H1 H 0 1 N N N 19.375 39.383 -1.402 -12.687 -4.544 0.486 H1 OFN 71 OFN H2 H2 H 0 1 N N N 22.166 40.166 -0.441 -11.788 -2.813 -1.824 H2 OFN 72 OFN H3 H3 H 0 1 N N N 24.435 38.883 3.461 -12.233 -6.570 -4.832 H3 OFN 73 OFN H4 H4 H 0 1 N N N 19.474 37.551 -0.355 -9.343 -4.402 0.585 H4 OFN 74 OFN H5 H5 H 0 1 N N N 20.039 43.064 -4.705 -16.395 -3.562 1.332 H5 OFN 75 OFN H6 H6 H 0 1 N N N 21.272 39.816 -3.275 -13.816 -4.491 -1.641 H6 OFN 76 OFN H7 H7 H 0 1 N N N 16.412 40.016 14.198 11.767 0.514 -3.463 H7 OFN 77 OFN H8 H8 H 0 1 N N N 15.366 39.048 15.292 12.303 2.201 -3.270 H8 OFN 78 OFN H9 H9 H 0 1 N N N 18.091 40.071 16.130 12.728 1.790 -0.862 H9 OFN 79 OFN H10 H10 H 0 1 N N N 16.596 41.057 16.271 12.193 0.103 -1.055 H10 OFN 80 OFN H11 H11 H 0 1 N N N 16.130 38.426 17.375 14.008 -0.285 -2.700 H11 OFN 81 OFN H12 H12 H 0 1 N N N 17.626 39.121 18.087 14.543 1.402 -2.506 H12 OFN 82 OFN H13 H13 H 0 1 N N N 16.399 41.130 18.753 14.969 0.991 -0.098 H13 OFN 83 OFN H14 H14 H 0 1 N N N 14.903 40.486 17.995 14.434 -0.696 -0.292 H14 OFN 84 OFN H15 H15 H 0 1 N N N 15.082 38.528 19.602 16.249 -1.084 -1.936 H15 OFN 85 OFN H16 H16 H 0 1 N N N 16.369 39.453 20.447 16.784 0.603 -1.742 H16 OFN 86 OFN H17 H17 H 0 1 N N N 13.855 40.943 20.010 17.210 0.192 0.666 H17 OFN 87 OFN H18 H18 H 0 1 N N N 13.695 39.488 21.051 16.674 -1.494 0.472 H18 OFN 88 OFN H19 H19 H 0 1 N N N 15.808 41.589 21.581 18.489 -1.882 -1.172 H19 OFN 89 OFN H20 H20 H 0 1 N N N 14.115 41.791 22.147 19.025 -0.196 -0.979 H20 OFN 90 OFN H21 H21 H 0 1 N N N 15.169 40.900 24.005 19.450 -0.607 1.429 H21 OFN 91 OFN H22 H22 H 0 1 N N N 14.451 39.447 23.230 18.915 -2.293 1.236 H22 OFN 92 OFN H23 H23 H 0 1 N N N 16.496 38.691 22.447 20.730 -2.681 -0.408 H23 OFN 93 OFN H24 H24 H 0 1 N N N 17.268 40.305 22.609 21.265 -0.995 -0.215 H24 OFN 94 OFN H25 H25 H 0 1 N N N 17.394 40.075 24.988 21.691 -1.406 2.193 H25 OFN 95 OFN H26 H26 H 0 1 N N N 16.433 38.558 24.941 21.156 -3.092 2.000 H26 OFN 96 OFN H27 H27 H 0 1 N N N 18.214 37.491 23.593 22.971 -3.480 0.356 H27 OFN 97 OFN H28 H28 H 0 1 N N N 19.179 39.003 23.691 23.506 -1.794 0.549 H28 OFN 98 OFN H29 H29 H 0 1 N N N 20.074 37.425 25.253 23.932 -2.205 2.957 H29 OFN 99 OFN H30 H30 H 0 1 N N N 19.249 38.730 26.172 23.396 -3.891 2.764 H30 OFN 100 OFN H31 H31 H 0 1 N N N 17.405 37.336 26.672 25.211 -4.279 1.120 H31 OFN 101 OFN H32 H32 H 0 1 N N N 17.951 36.080 25.510 25.747 -2.593 1.313 H32 OFN 102 OFN H33 H33 H 0 1 N N N 20.100 36.077 27.051 26.172 -3.004 3.721 H33 OFN 103 OFN H34 H34 H 0 1 N N N 18.950 36.746 28.258 25.637 -4.690 3.528 H34 OFN 104 OFN H35 H35 H 0 1 N N N 18.251 34.284 26.671 27.452 -5.078 1.884 H35 OFN 105 OFN H36 H36 H 0 1 N N N 19.343 34.175 28.093 27.987 -3.392 2.077 H36 OFN 106 OFN H37 H37 H 0 1 N N N 17.590 35.219 29.478 28.413 -3.803 4.485 H37 OFN 107 OFN H38 H38 H 0 1 N N N 16.498 35.221 28.052 27.878 -5.489 4.292 H38 OFN 108 OFN H39 H39 H 0 1 N N N 16.043 33.316 29.528 30.228 -4.190 2.841 H39 OFN 109 OFN H40 H40 H 0 1 N N N 16.653 32.771 27.929 30.350 -5.325 4.207 H40 OFN 110 OFN H41 H41 H 0 1 N N N 17.745 32.768 29.356 29.693 -5.877 2.648 H41 OFN 111 OFN H42 H42 H 0 1 N N N 16.709 37.228 12.590 9.788 3.067 -3.864 H42 OFN 112 OFN H43 H43 H 0 1 N N N 18.444 37.335 13.041 9.252 1.381 -4.057 H43 OFN 113 OFN H44 H44 H 0 1 N N N 19.454 41.447 12.403 5.419 2.327 -1.695 H44 OFN 114 OFN H45 H45 H 0 1 N N N 18.237 42.761 12.259 5.955 4.014 -1.502 H45 OFN 115 OFN H46 H46 H 0 1 N N N 17.953 41.008 10.021 4.407 4.712 -3.309 H46 OFN 116 OFN H47 H47 H 0 1 N N N 19.693 41.406 10.222 3.871 3.026 -3.502 H47 OFN 117 OFN H48 H48 H 0 1 N N N 17.530 43.417 9.818 3.531 3.763 -0.797 H48 OFN 118 OFN H49 H49 H 0 1 N N N 19.031 45.042 7.527 0.874 3.619 -0.371 H49 OFN 119 OFN H50 H50 H 0 1 N N N 19.845 45.777 8.949 1.410 5.305 -0.178 H50 OFN 120 OFN H51 H51 H 0 1 N N N 17.840 46.682 9.365 -0.139 6.004 -1.984 H51 OFN 121 OFN H52 H52 H 0 1 N N N 17.418 45.057 10.005 -0.674 4.317 -2.178 H52 OFN 122 OFN H53 H53 H 0 1 N N N 16.699 46.116 7.315 -1.014 5.055 0.527 H53 OFN 123 OFN H54 H54 H 0 1 N N N 14.801 45.574 6.583 -4.044 6.718 0.383 H54 OFN 124 OFN H55 H55 H 0 1 N N N 13.474 44.380 8.650 -2.450 4.745 1.797 H55 OFN 125 OFN H56 H56 H 0 1 N N N 12.630 43.662 5.503 -6.156 4.148 -1.161 H56 OFN 126 OFN H57 H57 H 0 1 N N N 13.708 44.706 4.517 -5.811 5.889 -1.027 H57 OFN 127 OFN H58 H58 H 0 1 N N N 13.664 42.934 4.228 -4.694 4.826 -1.916 H58 OFN 128 OFN H59 H59 H 0 1 N N N 15.400 41.979 7.374 -3.313 3.106 1.051 H59 OFN 129 OFN H60 H60 H 0 1 N N N 13.621 42.041 7.137 -4.609 2.497 -0.007 H60 OFN 130 OFN H61 H61 H 0 1 N N N 14.676 41.369 5.848 -3.185 3.297 -0.714 H61 OFN 131 OFN H62 H62 H 0 1 N N N 16.117 42.823 4.528 -4.988 4.444 2.334 H62 OFN 132 OFN H63 H63 H 0 1 N N N 16.882 43.466 6.021 -6.054 5.588 1.483 H63 OFN 133 OFN H64 H64 H 0 1 N N N 18.950 46.467 5.080 -9.111 4.758 1.521 H64 OFN 134 OFN H65 H65 H 0 1 N N N 16.407 44.979 0.265 -8.085 -0.526 3.159 H65 OFN 135 OFN H66 H66 H 0 1 N N N 18.033 42.812 -0.792 -11.009 -1.548 2.493 H66 OFN 136 OFN H67 H67 H 0 1 N N N 17.932 41.142 -0.137 -12.190 -0.239 2.248 H67 OFN 137 OFN H68 H68 H 0 1 N N N 20.449 42.853 -0.268 -12.163 -0.738 -0.222 H68 OFN 138 OFN H69 H69 H 0 1 N N N 19.366 41.561 -2.461 -13.015 -2.736 1.883 H69 OFN 139 OFN H70 H70 H 0 1 N N N 23.647 42.392 -4.338 -17.400 -0.582 1.605 H70 OFN 140 OFN H71 H71 H 0 1 N N N 22.333 35.357 4.652 -8.771 -9.125 -3.320 H71 OFN 141 OFN H72 H72 H 0 1 N N N 20.794 35.630 4.181 -8.205 -8.366 -1.932 H72 OFN 142 # # 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 OFN O12 P2 DOUB N N 1 OFN O14 P2 SING N N 2 OFN O13 P2 SING N N 3 OFN P2 O11 SING N N 4 OFN O15 C16 SING N N 5 OFN O11 C15 SING N N 6 OFN C15 C16 SING N N 7 OFN C15 C14 SING N N 8 OFN C16 C17 SING N N 9 OFN C14 C13 SING N N 10 OFN C14 O16 SING N N 11 OFN C17 O16 SING N N 12 OFN C17 N2 SING N N 13 OFN C13 O10 SING N N 14 OFN C22 N2 SING Y N 15 OFN C22 N6 DOUB Y N 16 OFN N2 C18 SING Y N 17 OFN O9 P1 DOUB N N 18 OFN O8 P1 SING N N 19 OFN O10 P1 SING N N 20 OFN N6 C21 SING Y N 21 OFN P1 O7 SING N N 22 OFN C18 N3 DOUB Y N 23 OFN C18 C21 SING Y N 24 OFN N3 C19 SING Y N 25 OFN C21 C20 DOUB Y N 26 OFN O7 P SING N N 27 OFN C19 N4 DOUB Y N 28 OFN C20 N4 SING Y N 29 OFN C20 N5 SING N N 30 OFN O5 P DOUB N N 31 OFN P O4 SING N N 32 OFN P O6 SING N N 33 OFN O4 C12 SING N N 34 OFN C10 C9 SING N N 35 OFN C12 C9 SING N N 36 OFN C9 C11 SING N N 37 OFN C9 C8 SING N N 38 OFN C8 O3 SING N N 39 OFN C8 C7 SING N N 40 OFN N1 C7 SING N N 41 OFN N1 C6 SING N N 42 OFN C7 O2 DOUB N N 43 OFN C5 C6 SING N N 44 OFN C5 C4 SING N N 45 OFN O1 C4 DOUB N N 46 OFN C4 N SING N N 47 OFN N C3 SING N N 48 OFN C3 C2 SING N N 49 OFN O C1 DOUB N N 50 OFN C2 S SING N N 51 OFN C1 S SING N N 52 OFN C1 C SING N N 53 OFN C C23 SING N N 54 OFN C23 C24 SING N N 55 OFN C23 O17 DOUB N N 56 OFN C24 C25 SING N N 57 OFN C25 C26 SING N N 58 OFN C26 C27 SING N N 59 OFN C27 C28 SING N N 60 OFN C28 C29 SING N N 61 OFN C29 C30 SING N N 62 OFN C30 C31 SING N N 63 OFN C32 C31 SING N N 64 OFN C32 C33 SING N N 65 OFN C34 C33 SING N N 66 OFN C34 C35 SING N N 67 OFN C35 C36 SING N N 68 OFN C36 C37 SING N N 69 OFN C37 C38 SING N N 70 OFN C38 C39 SING N N 71 OFN C39 C40 SING N N 72 OFN C16 H1 SING N N 73 OFN C17 H2 SING N N 74 OFN C19 H3 SING N N 75 OFN C22 H4 SING N N 76 OFN O14 H5 SING N N 77 OFN O15 H6 SING N N 78 OFN C24 H7 SING N N 79 OFN C24 H8 SING N N 80 OFN C25 H9 SING N N 81 OFN C25 H10 SING N N 82 OFN C26 H11 SING N N 83 OFN C26 H12 SING N N 84 OFN C27 H13 SING N N 85 OFN C27 H14 SING N N 86 OFN C28 H15 SING N N 87 OFN C28 H16 SING N N 88 OFN C29 H17 SING N N 89 OFN C29 H18 SING N N 90 OFN C30 H19 SING N N 91 OFN C30 H20 SING N N 92 OFN C31 H21 SING N N 93 OFN C31 H22 SING N N 94 OFN C32 H23 SING N N 95 OFN C32 H24 SING N N 96 OFN C33 H25 SING N N 97 OFN C33 H26 SING N N 98 OFN C34 H27 SING N N 99 OFN C34 H28 SING N N 100 OFN C35 H29 SING N N 101 OFN C35 H30 SING N N 102 OFN C36 H31 SING N N 103 OFN C36 H32 SING N N 104 OFN C37 H33 SING N N 105 OFN C37 H34 SING N N 106 OFN C38 H35 SING N N 107 OFN C38 H36 SING N N 108 OFN C39 H37 SING N N 109 OFN C39 H38 SING N N 110 OFN C40 H39 SING N N 111 OFN C40 H40 SING N N 112 OFN C40 H41 SING N N 113 OFN C H42 SING N N 114 OFN C H43 SING N N 115 OFN C2 H44 SING N N 116 OFN C2 H45 SING N N 117 OFN C3 H46 SING N N 118 OFN C3 H47 SING N N 119 OFN N H48 SING N N 120 OFN C5 H49 SING N N 121 OFN C5 H50 SING N N 122 OFN C6 H51 SING N N 123 OFN C6 H52 SING N N 124 OFN N1 H53 SING N N 125 OFN C8 H54 SING N N 126 OFN O3 H55 SING N N 127 OFN C10 H56 SING N N 128 OFN C10 H57 SING N N 129 OFN C10 H58 SING N N 130 OFN C11 H59 SING N N 131 OFN C11 H60 SING N N 132 OFN C11 H61 SING N N 133 OFN C12 H62 SING N N 134 OFN C12 H63 SING N N 135 OFN O6 H64 SING N N 136 OFN O8 H65 SING N N 137 OFN C13 H66 SING N N 138 OFN C13 H67 SING N N 139 OFN C14 H68 SING N N 140 OFN C15 H69 SING N N 141 OFN O13 H70 SING N N 142 OFN N5 H71 SING N N 143 OFN N5 H72 SING N N 144 # # 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 OFN InChI InChI 1.03 "InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1" OFN InChIKey InChI 1.03 FYBVHNZJDVUVLJ-IBYUJNRCSA-N OFN SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)CC(=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" OFN SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)CC(=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" OFN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)CC(=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" OFN SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)CC(=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" # _pdbx_chem_comp_identifier.comp_id OFN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{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] 3-oxidanylideneicosanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OFN "Create component" 2020-03-02 PDBE OFN "Initial release" 2020-05-13 RCSB ##