data_8Z2 # _chem_comp.id 8Z2 _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] (~{E})-dodec-2-enethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H56 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 2017-03-28 _chem_comp.pdbx_modified_date 2017-05-26 _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 947.821 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8Z2 _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 5CF7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8Z2 C2 C1 C 0 1 Y N N 25.999 12.035 36.421 -8.106 6.195 4.187 C2 8Z2 1 8Z2 C4 C2 C 0 1 Y N N 27.278 12.821 34.582 -6.814 5.130 2.613 C4 8Z2 2 8Z2 C5 C3 C 0 1 Y N N 28.308 13.062 35.401 -5.727 5.947 2.968 C5 8Z2 3 8Z2 C6 C4 C 0 1 Y N N 28.202 12.790 36.765 -5.916 6.897 3.986 C6 8Z2 4 8Z2 C8 C5 C 0 1 Y N N 28.925 13.631 33.394 -5.050 4.622 1.391 C8 8Z2 5 8Z2 C10 C6 C 0 1 N N N 10.953 -3.461 35.618 17.145 6.560 -1.550 C10 8Z2 6 8Z2 C11 C7 C 0 1 N N N 10.012 -2.306 36.007 17.107 8.086 -1.643 C11 8Z2 7 8Z2 C12 C8 C 0 1 N N N 9.334 -1.870 34.744 18.456 8.600 -2.149 C12 8Z2 8 8Z2 N9 N1 N 0 1 Y N N 27.670 13.166 33.324 -6.357 4.305 1.616 N9 8Z2 9 8Z2 N7 N2 N 0 1 Y N N 29.329 13.563 34.668 -4.682 5.585 2.185 N7 8Z2 10 8Z2 N3 N3 N 0 1 Y N N 26.097 12.297 35.101 -7.973 5.288 3.243 N3 8Z2 11 8Z2 N1 N4 N 0 1 Y N N 27.067 12.285 37.265 -7.114 6.985 4.555 N1 8Z2 12 8Z2 N6 N5 N 0 1 N N N 29.208 12.996 37.742 -4.883 7.729 4.379 N6 8Z2 13 8Z2 "C1'" C9 C 0 1 N N R 26.927 13.122 32.101 -7.131 3.273 0.922 "C1'" 8Z2 14 8Z2 "C2'" C10 C 0 1 N N R 27.451 12.350 31.159 -7.859 3.878 -0.299 "C2'" 8Z2 15 8Z2 "O2'" O1 O 0 1 N N N 28.656 12.908 30.558 -9.219 4.173 0.025 "O2'" 8Z2 16 8Z2 "C3'" C11 C 0 1 N N S 26.288 12.391 30.136 -7.783 2.767 -1.370 "C3'" 8Z2 17 8Z2 "O3'" O2 O 0 1 N N N 26.274 13.611 29.579 -9.095 2.338 -1.741 "O3'" 8Z2 18 8Z2 "C4'" C12 C 0 1 N N R 25.042 12.125 31.069 -7.018 1.622 -0.669 "C4'" 8Z2 19 8Z2 "O4'" O3 O 0 1 N N N 25.428 12.474 32.286 -6.250 2.272 0.368 "O4'" 8Z2 20 8Z2 "C5'" C13 C 0 1 N N N 24.632 10.650 31.064 -6.087 0.919 -1.659 "C5'" 8Z2 21 8Z2 "O5'" O4 O 0 1 N N N 24.782 10.101 29.760 -5.477 -0.206 -1.024 "O5'" 8Z2 22 8Z2 P1 P1 P 0 1 N N N 23.510 9.761 28.829 -4.436 -1.179 -1.773 P1 8Z2 23 8Z2 O11 O5 O 0 1 N N N 23.780 10.314 27.449 -5.054 -1.702 -3.012 O11 8Z2 24 8Z2 O12 O6 O 0 1 N N N 23.368 8.274 28.701 -3.104 -0.354 -2.144 O12 8Z2 25 8Z2 O6 O7 O 0 1 N N N 22.157 10.400 29.408 -4.055 -2.406 -0.804 O6 8Z2 26 8Z2 P2 P2 P 0 1 N N N 21.198 9.785 30.548 -3.345 -3.833 -1.032 P2 8Z2 27 8Z2 O21 O8 O 0 1 N N N 21.448 10.483 31.875 -4.378 -4.838 -1.749 O21 8Z2 28 8Z2 O22 O9 O 0 1 N N N 19.750 9.964 30.137 -2.151 -3.658 -1.889 O22 8Z2 29 8Z2 O7 O10 O 0 1 N N N 21.513 8.199 30.728 -2.900 -4.444 0.389 O7 8Z2 30 8Z2 CPA C14 C 0 1 N N N 20.542 7.247 30.306 -2.150 -5.654 0.516 CPA 8Z2 31 8Z2 CPB C15 C 0 1 N N N 21.217 5.838 30.157 -1.898 -5.946 1.996 CPB 8Z2 32 8Z2 CP8 C16 C 0 1 N N R 22.572 5.861 30.881 -1.096 -7.242 2.132 CP8 8Z2 33 8Z2 CP7 C17 C 0 1 N N N 20.281 4.790 30.764 -1.110 -4.791 2.617 CP7 8Z2 34 8Z2 CP9 C18 C 0 1 N N N 21.406 5.561 28.698 -3.237 -6.098 2.721 CP9 8Z2 35 8Z2 OP3 O11 O 0 1 N N N 22.420 6.315 32.212 -1.885 -8.341 1.674 OP3 8Z2 36 8Z2 CP6 C19 C 0 1 N N N 23.167 4.503 31.029 0.159 -7.144 1.302 CP6 8Z2 37 8Z2 OP2 O12 O 0 1 N N N 23.480 3.797 30.097 0.290 -7.840 0.317 OP2 8Z2 38 8Z2 NP2 N6 N 0 1 N N N 23.363 4.088 32.380 1.135 -6.285 1.655 NP2 8Z2 39 8Z2 CP5 C20 C 0 1 N N N 23.954 2.796 32.700 2.311 -6.119 0.797 CP5 8Z2 40 8Z2 CP4 C21 C 0 1 N N N 22.779 1.928 33.155 3.258 -5.093 1.422 CP4 8Z2 41 8Z2 CP3 C22 C 0 1 N N N 23.350 0.587 33.558 4.467 -4.923 0.540 CP3 8Z2 42 8Z2 OP1 O13 O 0 1 N N N 24.478 0.215 33.286 4.563 -5.560 -0.488 OP1 8Z2 43 8Z2 NP1 N7 N 0 1 N N N 22.458 -0.228 34.310 5.443 -4.063 0.892 NP1 8Z2 44 8Z2 CP2 C23 C 0 1 N N N 22.883 -1.515 34.788 6.619 -3.898 0.034 CP2 8Z2 45 8Z2 CP1 C24 C 0 1 N N N 22.738 -2.562 33.682 7.566 -2.871 0.660 CP1 8Z2 46 8Z2 S S1 S 0 1 N N N 20.983 -2.843 33.378 9.019 -2.667 -0.400 S 8Z2 47 8Z2 P3 P3 P 0 1 N N N 25.311 14.033 28.413 -9.615 2.326 -3.264 P3 8Z2 48 8Z2 O31 O14 O 0 1 N N N 23.927 13.406 28.562 -11.171 1.912 -3.297 O31 8Z2 49 8Z2 O32 O15 O 0 1 N N N 25.907 13.633 27.103 -9.450 3.674 -3.853 O32 8Z2 50 8Z2 O33 O16 O 0 1 N N N 25.173 15.548 28.460 -8.759 1.261 -4.115 O33 8Z2 51 8Z2 CA1 C25 C 0 1 N N N 20.372 -3.747 34.768 9.912 -1.467 0.532 CA1 8Z2 52 8Z2 CA2 C26 C 0 1 N N N 18.901 -4.210 34.719 11.209 -0.973 0.044 CA2 8Z2 53 8Z2 OA1 O17 O 0 1 N N N 21.057 -4.006 35.744 9.455 -1.047 1.578 OA1 8Z2 54 8Z2 CA3 C27 C 0 1 N N N 18.572 -4.910 36.053 11.882 -0.068 0.748 CA3 8Z2 55 8Z2 CA4 C28 C 0 1 N N N 17.085 -5.411 35.937 13.211 0.438 0.249 CA4 8Z2 56 8Z2 CA5 C29 C 0 1 N N N 16.524 -5.539 37.359 13.173 1.965 0.156 CA5 8Z2 57 8Z2 CA6 C30 C 0 1 N N N 15.003 -5.799 37.258 14.522 2.479 -0.351 CA6 8Z2 58 8Z2 CA7 C31 C 0 1 N N N 14.299 -4.498 37.098 14.485 4.005 -0.444 CA7 8Z2 59 8Z2 CA8 C32 C 0 1 N N N 12.972 -4.764 36.316 15.834 4.519 -0.950 CA8 8Z2 60 8Z2 CA9 C33 C 0 1 N N N 11.880 -3.752 36.803 15.796 6.046 -1.043 CA9 8Z2 61 8Z2 H2 H1 H 0 1 N N N 25.082 11.628 36.821 -9.063 6.301 4.676 H2 8Z2 62 8Z2 H8 H2 H 0 1 N N N 29.510 13.998 32.564 -4.413 4.143 0.662 H8 8Z2 63 8Z2 H102 H3 H 0 0 N N N 10.362 -4.358 35.380 17.346 6.141 -2.536 H102 8Z2 64 8Z2 H101 H4 H 0 0 N N N 11.551 -3.173 34.741 17.932 6.257 -0.859 H101 8Z2 65 8Z2 H112 H5 H 0 0 N N N 10.589 -1.473 36.436 16.321 8.389 -2.333 H112 8Z2 66 8Z2 H111 H6 H 0 0 N N N 9.267 -2.652 36.739 16.906 8.505 -0.656 H111 8Z2 67 8Z2 H122 H7 H 0 0 N N N 8.645 -1.041 34.964 19.243 8.297 -1.459 H122 8Z2 68 8Z2 H123 H8 H 0 0 N N N 10.090 -1.535 34.019 18.658 8.181 -3.135 H123 8Z2 69 8Z2 H121 H9 H 0 0 N N N 8.769 -2.714 34.321 18.430 9.688 -2.215 H121 8Z2 70 8Z2 HN61 H10 H 0 0 N N N 28.865 12.716 38.639 -4.015 7.660 3.951 HN61 8Z2 71 8Z2 HN62 H11 H 0 0 N N N 30.014 12.452 37.510 -5.026 8.381 5.083 HN62 8Z2 72 8Z2 "H1'" H12 H 0 1 N N N 26.783 14.147 31.729 -7.846 2.814 1.604 "H1'" 8Z2 73 8Z2 "H2'" H13 H 0 1 N N N 27.618 11.314 31.490 -7.346 4.776 -0.643 "H2'" 8Z2 74 8Z2 H1 H14 H 0 1 N N N 29.366 12.881 31.188 -9.323 4.822 0.734 H1 8Z2 75 8Z2 "H3'" H15 H 0 1 N N N 26.392 11.574 29.407 -7.233 3.115 -2.243 "H3'" 8Z2 76 8Z2 "H4'" H16 H 0 1 N N N 24.200 12.734 30.709 -7.717 0.909 -0.233 "H4'" 8Z2 77 8Z2 "H5'2" H17 H 0 0 N N N 23.580 10.564 31.375 -6.662 0.582 -2.522 "H5'2" 8Z2 78 8Z2 "H5'1" H18 H 0 0 N N N 25.269 10.094 31.768 -5.314 1.614 -1.988 "H5'1" 8Z2 79 8Z2 H3 H19 H 0 1 N N N 23.479 8.022 27.792 -2.646 0.018 -1.379 H3 8Z2 80 8Z2 H4 H20 H 0 1 N N N 20.644 10.890 32.176 -5.186 -4.999 -1.242 H4 8Z2 81 8Z2 HPA2 H21 H 0 0 N N N 20.123 7.556 29.337 -2.711 -6.477 0.073 HPA2 8Z2 82 8Z2 HPA1 H22 H 0 0 N N N 19.736 7.190 31.053 -1.196 -5.546 -0.001 HPA1 8Z2 83 8Z2 HP8 H23 H 0 1 N N N 23.265 6.510 30.325 -0.829 -7.397 3.177 HP8 8Z2 84 8Z2 HP72 H24 H 0 0 N N N 20.144 4.996 31.836 -1.728 -3.893 2.624 HP72 8Z2 85 8Z2 HP71 H25 H 0 0 N N N 19.306 4.831 30.256 -0.833 -5.049 3.639 HP71 8Z2 86 8Z2 HP73 H26 H 0 0 N N N 20.719 3.789 30.637 -0.210 -4.609 2.031 HP73 8Z2 87 8Z2 HP93 H27 H 0 0 N N N 21.879 4.576 28.569 -3.773 -6.958 2.319 HP93 8Z2 88 8Z2 HP91 H28 H 0 0 N N N 20.428 5.567 28.194 -3.059 -6.246 3.786 HP91 8Z2 89 8Z2 HP92 H29 H 0 0 N N N 22.050 6.337 28.258 -3.834 -5.198 2.574 HP92 8Z2 90 8Z2 HP3 H30 H 0 1 N N N 23.267 6.323 32.643 -2.159 -8.271 0.749 HP3 8Z2 91 8Z2 HP2 H31 H 0 1 N N N 23.089 4.698 33.124 1.058 -5.775 2.477 HP2 8Z2 92 8Z2 HP51 H32 H 0 0 N N N 24.436 2.360 31.812 2.825 -7.075 0.698 HP51 8Z2 93 8Z2 HP52 H33 H 0 0 N N N 24.695 2.898 33.507 1.996 -5.772 -0.187 HP52 8Z2 94 8Z2 HP42 H34 H 0 0 N N N 22.273 2.396 34.012 2.743 -4.137 1.522 HP42 8Z2 95 8Z2 HP41 H35 H 0 0 N N N 22.062 1.801 32.331 3.572 -5.441 2.406 HP41 8Z2 96 8Z2 HP1 H36 H 0 1 N N N 21.533 0.096 34.506 5.367 -3.553 1.714 HP1 8Z2 97 8Z2 HP22 H37 H 0 0 N N N 22.262 -1.806 35.648 7.134 -4.853 -0.065 HP22 8Z2 98 8Z2 HP21 H38 H 0 0 N N N 23.937 -1.458 35.099 6.305 -3.550 -0.950 HP21 8Z2 99 8Z2 HP11 H39 H 0 0 N N N 23.214 -3.502 33.998 7.052 -1.916 0.759 HP11 8Z2 100 8Z2 HP12 H40 H 0 0 N N N 23.219 -2.198 32.762 7.880 -3.219 1.644 HP12 8Z2 101 8Z2 H5 H41 H 0 1 N N N 23.728 12.889 27.790 -11.552 1.884 -4.185 H5 8Z2 102 8Z2 H6 H42 H 0 1 N N N 25.494 15.921 27.648 -8.820 0.354 -3.785 H6 8Z2 103 8Z2 HA21 H43 H 0 0 N N N 18.220 -4.068 33.893 11.614 -1.346 -0.885 HA21 8Z2 104 8Z2 HA31 H45 H 0 0 N N N 19.232 -5.032 36.899 11.477 0.305 1.677 HA31 8Z2 105 8Z2 HA41 H47 H 0 0 N N N 16.489 -4.686 35.363 13.998 0.135 0.939 HA41 8Z2 106 8Z2 HA42 H48 H 0 0 N N N 17.057 -6.389 35.434 13.412 0.019 -0.737 HA42 8Z2 107 8Z2 HA52 H49 H 0 0 N N N 17.011 -6.378 37.877 12.386 2.268 -0.535 HA52 8Z2 108 8Z2 HA51 H50 H 0 0 N N N 16.706 -4.608 37.916 12.972 2.384 1.142 HA51 8Z2 109 8Z2 HA61 H51 H 0 0 N N N 14.652 -6.298 38.174 15.309 2.176 0.340 HA61 8Z2 110 8Z2 HA62 H52 H 0 0 N N N 14.795 -6.440 36.389 14.724 2.060 -1.337 HA62 8Z2 111 8Z2 HA72 H53 H 0 0 N N N 14.932 -3.797 36.533 13.698 4.308 -1.134 HA72 8Z2 112 8Z2 HA71 H54 H 0 0 N N N 14.072 -4.072 38.086 14.283 4.424 0.542 HA71 8Z2 113 8Z2 HA81 H55 H 0 0 N N N 12.632 -5.793 36.506 16.621 4.216 -0.259 HA81 8Z2 114 8Z2 HA82 H56 H 0 0 N N N 13.146 -4.628 35.238 16.035 4.100 -1.936 HA82 8Z2 115 8Z2 HA91 H57 H 0 0 N N N 12.357 -2.821 37.143 15.595 6.465 -0.057 HA91 8Z2 116 8Z2 HA92 H58 H 0 0 N N N 11.304 -4.192 37.630 15.009 6.349 -1.734 HA92 8Z2 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 8Z2 O32 P3 DOUB N N 1 8Z2 O11 P1 DOUB N N 2 8Z2 P3 O33 SING N N 3 8Z2 P3 O31 SING N N 4 8Z2 P3 "O3'" SING N N 5 8Z2 CP9 CPB SING N N 6 8Z2 O12 P1 SING N N 7 8Z2 P1 O6 SING N N 8 8Z2 P1 "O5'" SING N N 9 8Z2 O6 P2 SING N N 10 8Z2 "O3'" "C3'" SING N N 11 8Z2 "O5'" "C5'" SING N N 12 8Z2 OP2 CP6 DOUB N N 13 8Z2 "C3'" "C4'" SING N N 14 8Z2 "C3'" "C2'" SING N N 15 8Z2 O22 P2 DOUB N N 16 8Z2 CPB CPA SING N N 17 8Z2 CPB CP7 SING N N 18 8Z2 CPB CP8 SING N N 19 8Z2 CPA O7 SING N N 20 8Z2 P2 O7 SING N N 21 8Z2 P2 O21 SING N N 22 8Z2 "O2'" "C2'" SING N N 23 8Z2 CP8 CP6 SING N N 24 8Z2 CP8 OP3 SING N N 25 8Z2 CP6 NP2 SING N N 26 8Z2 "C5'" "C4'" SING N N 27 8Z2 "C4'" "O4'" SING N N 28 8Z2 "C2'" "C1'" SING N N 29 8Z2 "C1'" "O4'" SING N N 30 8Z2 "C1'" N9 SING N N 31 8Z2 NP2 CP5 SING N N 32 8Z2 CP5 CP4 SING N N 33 8Z2 CP4 CP3 SING N N 34 8Z2 OP1 CP3 DOUB N N 35 8Z2 N9 C8 SING Y N 36 8Z2 N9 C4 SING Y N 37 8Z2 S CP1 SING N N 38 8Z2 S CA1 SING N N 39 8Z2 C8 N7 DOUB Y N 40 8Z2 CP3 NP1 SING N N 41 8Z2 CP1 CP2 SING N N 42 8Z2 NP1 CP2 SING N N 43 8Z2 C4 N3 DOUB Y N 44 8Z2 C4 C5 SING Y N 45 8Z2 N7 C5 SING Y N 46 8Z2 CA2 CA1 SING N N 47 8Z2 CA2 CA3 DOUB N E 48 8Z2 C12 C11 SING N N 49 8Z2 CA1 OA1 DOUB N N 50 8Z2 N3 C2 SING Y N 51 8Z2 C5 C6 DOUB Y N 52 8Z2 C10 C11 SING N N 53 8Z2 C10 CA9 SING N N 54 8Z2 CA4 CA3 SING N N 55 8Z2 CA4 CA5 SING N N 56 8Z2 CA8 CA9 SING N N 57 8Z2 CA8 CA7 SING N N 58 8Z2 C2 N1 DOUB Y N 59 8Z2 C6 N1 SING Y N 60 8Z2 C6 N6 SING N N 61 8Z2 CA7 CA6 SING N N 62 8Z2 CA6 CA5 SING N N 63 8Z2 C2 H2 SING N N 64 8Z2 C8 H8 SING N N 65 8Z2 C10 H102 SING N N 66 8Z2 C10 H101 SING N N 67 8Z2 C11 H112 SING N N 68 8Z2 C11 H111 SING N N 69 8Z2 C12 H122 SING N N 70 8Z2 C12 H123 SING N N 71 8Z2 C12 H121 SING N N 72 8Z2 N6 HN61 SING N N 73 8Z2 N6 HN62 SING N N 74 8Z2 "C1'" "H1'" SING N N 75 8Z2 "C2'" "H2'" SING N N 76 8Z2 "O2'" H1 SING N N 77 8Z2 "C3'" "H3'" SING N N 78 8Z2 "C4'" "H4'" SING N N 79 8Z2 "C5'" "H5'2" SING N N 80 8Z2 "C5'" "H5'1" SING N N 81 8Z2 O12 H3 SING N N 82 8Z2 O21 H4 SING N N 83 8Z2 CPA HPA2 SING N N 84 8Z2 CPA HPA1 SING N N 85 8Z2 CP8 HP8 SING N N 86 8Z2 CP7 HP72 SING N N 87 8Z2 CP7 HP71 SING N N 88 8Z2 CP7 HP73 SING N N 89 8Z2 CP9 HP93 SING N N 90 8Z2 CP9 HP91 SING N N 91 8Z2 CP9 HP92 SING N N 92 8Z2 OP3 HP3 SING N N 93 8Z2 NP2 HP2 SING N N 94 8Z2 CP5 HP51 SING N N 95 8Z2 CP5 HP52 SING N N 96 8Z2 CP4 HP42 SING N N 97 8Z2 CP4 HP41 SING N N 98 8Z2 NP1 HP1 SING N N 99 8Z2 CP2 HP22 SING N N 100 8Z2 CP2 HP21 SING N N 101 8Z2 CP1 HP11 SING N N 102 8Z2 CP1 HP12 SING N N 103 8Z2 O31 H5 SING N N 104 8Z2 O33 H6 SING N N 105 8Z2 CA2 HA21 SING N N 106 8Z2 CA3 HA31 SING N N 107 8Z2 CA4 HA41 SING N N 108 8Z2 CA4 HA42 SING N N 109 8Z2 CA5 HA52 SING N N 110 8Z2 CA5 HA51 SING N N 111 8Z2 CA6 HA61 SING N N 112 8Z2 CA6 HA62 SING N N 113 8Z2 CA7 HA72 SING N N 114 8Z2 CA7 HA71 SING N N 115 8Z2 CA8 HA81 SING N N 116 8Z2 CA8 HA82 SING N N 117 8Z2 CA9 HA91 SING N N 118 8Z2 CA9 HA92 SING N N 119 # 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 8Z2 InChI InChI 1.03 ;InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1 ; 8Z2 InChIKey InChI 1.03 IRFYVBULXZMEDE-DEEZISNZSA-N 8Z2 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCC/C=C/C(=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" 8Z2 SMILES CACTVS 3.385 "CCCCCCCCCC=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" 8Z2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC/C=C/C(=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" 8Z2 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCC=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" # 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 8Z2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{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] (~{E})-dodec-2-enethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8Z2 "Create component" 2017-03-28 EBI 8Z2 "Initial release" 2017-05-31 RCSB #