data_F8G # _chem_comp.id F8G _chem_comp.name ;S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H48 N7 O20 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-14 _chem_comp.pdbx_modified_date 2018-03-23 _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 975.745 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8G _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 6CO9 _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.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 F8G C4 C1 C 0 1 Y N N -33.540 0.068 -30.238 -7.984 4.408 2.120 C4 F8G 1 F8G C5 C2 C 0 1 Y N N -34.581 -0.756 -29.612 -7.127 5.516 2.230 C5 F8G 2 F8G C6 C3 C 0 1 Y N N -34.675 -2.176 -30.030 -7.492 6.553 3.106 C6 F8G 3 F8G C8 C4 C 0 1 Y N N -34.660 1.286 -28.819 -6.235 4.148 0.804 C8 F8G 4 F8G N1 N1 N 0 1 Y N N -33.812 -2.655 -30.957 -8.627 6.437 3.786 N1 F8G 5 F8G N3 N2 N 0 1 Y N N -32.699 -0.453 -31.163 -9.103 4.383 2.837 N3 F8G 6 F8G "C1'" C5 C 0 1 N N R -32.734 2.367 -30.112 -7.919 2.269 0.769 "C1'" F8G 7 F8G C2 C6 C 0 1 Y N N -32.763 -1.852 -31.601 -9.402 5.376 3.649 C2 F8G 8 F8G "C2'" C7 C 0 1 N N R -33.220 3.807 -30.118 -8.859 2.456 -0.443 "C2'" F8G 9 F8G "C3'" C8 C 0 1 N N S -31.912 4.515 -29.848 -8.567 1.231 -1.338 "C3'" F8G 10 F8G "C4'" C9 C 0 1 N N R -31.211 3.617 -28.859 -7.485 0.448 -0.561 "C4'" F8G 11 F8G "C5'" C10 C 0 1 N N N -31.473 4.064 -27.436 -6.472 -0.163 -1.531 "C5'" F8G 12 F8G CAA C11 C 0 1 N N N -21.151 -1.549 -8.974 11.630 3.981 -3.052 CAA F8G 13 F8G CAB C12 C 0 1 N N N -21.663 -0.360 -9.745 10.605 3.217 -2.264 CAB F8G 14 F8G CAC C13 C 0 1 N N N -21.002 0.068 -10.825 10.893 2.512 -1.173 CAC F8G 15 F8G CAD C14 C 0 1 N N R -19.520 0.339 -10.693 12.274 2.409 -0.597 CAD F8G 16 F8G CAE C15 C 0 1 N N R -18.933 -0.542 -9.590 13.319 2.844 -1.623 CAE F8G 17 F8G CAF C16 C 0 1 N N N -19.724 -1.829 -9.412 12.890 4.190 -2.211 CAF F8G 18 F8G CAG C17 C 0 1 N N N -21.696 0.294 -12.098 9.839 1.824 -0.519 CAG F8G 19 F8G CAI C18 C 0 1 N N N -17.461 -0.870 -9.813 14.680 2.991 -0.940 CAI F8G 20 F8G CAK C19 C 0 1 N N N -19.295 1.811 -10.335 12.551 0.956 -0.164 CAK F8G 21 F8G CAL C20 C 0 1 N N N -18.185 2.386 -11.213 12.839 1.091 1.349 CAL F8G 22 F8G CAM C21 C 0 1 N N N -17.999 1.287 -12.220 13.111 2.574 1.527 CAM F8G 23 F8G CAQ C22 C 0 1 N N N -23.609 0.648 -13.905 7.921 -0.054 0.013 CAQ F8G 24 F8G CAR C23 C 0 1 N N N -24.134 2.075 -13.805 7.201 -1.341 -0.394 CAR F8G 25 F8G CAT C24 C 0 1 N N N -25.368 3.189 -15.588 5.411 -2.762 0.451 CAT F8G 26 F8G CAU C25 C 0 1 N N N -25.392 3.470 -17.076 4.357 -3.094 1.477 CAU F8G 27 F8G CAV C26 C 0 1 N N N -26.818 3.576 -17.599 3.637 -4.380 1.069 CAV F8G 28 F8G CAX C27 C 0 1 N N N -26.909 5.282 -19.293 1.847 -5.801 1.914 CAX F8G 29 F8G CAY C28 C 0 1 N N R -27.042 5.667 -20.747 0.714 -6.068 2.872 CAY F8G 30 F8G CAZ C29 C 0 1 N N N -28.458 6.119 -21.120 -0.406 -5.053 2.633 CAZ F8G 31 F8G CBA C30 C 0 1 N N N -28.554 6.288 -22.633 -0.823 -5.091 1.161 CBA F8G 32 F8G CBM C31 C 0 1 N N N -29.472 5.073 -20.676 -1.608 -5.403 3.512 CBM F8G 33 F8G CBN C32 C 0 1 N N N -28.797 7.469 -20.504 0.094 -3.651 2.985 CBN F8G 34 F8G N6 N3 N 0 1 N N N -35.615 -2.988 -29.489 -6.687 7.668 3.256 N6 F8G 35 F8G N7 N4 N 0 1 Y N N -35.234 0.054 -28.750 -6.079 5.293 1.401 N7 F8G 36 F8G N9 N5 N 0 1 Y N N -33.667 1.286 -29.727 -7.396 3.563 1.214 N9 F8G 37 F8G NAS N6 N 0 1 N N N -24.275 2.575 -15.157 6.177 -1.663 0.603 NAS F8G 38 F8G NAW N7 N 0 1 N N N -26.863 3.987 -18.996 2.612 -4.703 2.066 NAW F8G 39 F8G "O2'" O1 O 0 1 N N N -33.733 4.200 -31.394 -10.224 2.455 -0.022 "O2'" F8G 40 F8G "O3'" O2 O 0 1 N N N -31.092 4.398 -30.996 -9.744 0.436 -1.497 "O3'" F8G 41 F8G "O4'" O3 O 0 1 N N N -31.738 2.318 -29.091 -6.847 1.435 0.278 "O4'" F8G 42 F8G "O5'" O4 O 0 1 N N N -30.877 5.351 -27.330 -5.549 -0.978 -0.804 "O5'" F8G 43 F8G OAH O5 O 0 1 N N N -22.661 0.210 -9.353 9.324 3.246 -2.686 OAH F8G 44 F8G OAJ O6 O 0 1 N N N -21.126 0.733 -13.084 9.384 2.256 0.525 OAJ F8G 45 F8G OAN O7 O 0 1 N N N -17.240 1.347 -13.173 13.844 3.075 2.346 OAN F8G 46 F8G OAO O8 O 0 1 N N N -18.819 0.131 -11.920 12.383 3.226 0.601 OAO F8G 47 F8G OBB O9 O 0 1 N N N -27.933 5.167 -23.249 -1.868 -4.143 0.938 OBB F8G 48 F8G OBD O10 O 0 1 N N N -29.751 4.870 -25.050 -3.591 -2.688 -0.414 OBD F8G 49 F8G OBJ O11 O 0 1 N N N -26.285 3.522 -14.852 5.569 -3.484 -0.510 OBJ F8G 50 F8G OBK O12 O 0 1 N N N -26.824 6.133 -18.417 2.069 -6.575 1.008 OBK F8G 51 F8G OBL O13 O 0 1 N N N -26.108 6.719 -21.028 0.212 -7.390 2.660 OBL F8G 52 F8G OBO O14 O 0 1 N N N -27.619 3.498 -25.087 -3.332 -5.250 -0.945 OBO F8G 53 F8G OBP O15 O 0 1 N N N -27.431 5.929 -25.625 -1.504 -3.601 -1.500 OBP F8G 54 F8G OBQ O16 O 0 1 N N N -29.781 7.246 -26.039 -4.884 -2.642 -2.582 OBQ F8G 55 F8G OBR O17 O 0 1 N N N -31.898 6.240 -25.200 -3.299 -0.727 -2.140 OBR F8G 56 F8G OCI O18 O 0 1 N N N -29.383 5.293 -32.623 -10.928 1.474 -3.602 OCI F8G 57 F8G OCJ O19 O 0 1 N N N -31.739 6.044 -32.753 -9.373 -0.503 -3.810 OCJ F8G 58 F8G OCK O20 O 0 1 N N N -30.295 6.801 -30.866 -11.625 -0.912 -2.745 OCK F8G 59 F8G PBC P1 P 0 1 N N N -28.156 4.881 -24.814 -2.551 -3.914 -0.502 PBC F8G 60 F8G PBE P2 P 0 1 N N N -30.578 5.972 -25.884 -4.343 -1.778 -1.508 PBE F8G 61 F8G PCH P3 P 0 1 N N N -30.608 5.678 -31.827 -10.395 0.110 -2.933 PCH F8G 62 F8G SAP S1 S 0 1 N N N -23.309 -0.015 -12.303 9.187 0.344 -1.218 SAP F8G 63 F8G H1 H1 H 0 1 N N N -34.958 2.141 -28.230 -5.546 3.723 0.089 H1 F8G 64 F8G H2 H2 H 0 1 N N N -32.288 2.136 -31.091 -8.443 1.771 1.585 H2 F8G 65 F8G H3 H3 H 0 1 N N N -32.090 -2.261 -32.341 -10.318 5.324 4.218 H3 F8G 66 F8G H4 H4 H 0 1 N N N -33.940 3.983 -29.305 -8.622 3.380 -0.971 H4 F8G 67 F8G H5 H5 H 0 1 N N N -32.046 5.543 -29.480 -8.186 1.549 -2.308 H5 F8G 68 F8G H6 H6 H 0 1 N N N -30.128 3.636 -29.052 -7.944 -0.331 0.048 H6 F8G 69 F8G H7 H7 H 0 1 N N N -32.554 4.123 -27.244 -6.996 -0.775 -2.266 H7 F8G 70 F8G H8 H8 H 0 1 N N N -31.012 3.366 -26.722 -5.930 0.633 -2.040 H8 F8G 71 F8G H9 H9 H 0 1 N N N -21.172 -1.330 -7.896 11.883 3.422 -3.952 H9 F8G 72 F8G H10 H10 H 0 1 N N N -21.782 -2.426 -9.182 11.219 4.951 -3.332 H10 F8G 73 F8G H12 H12 H 0 1 N N N -19.005 0.021 -8.648 13.384 2.101 -2.418 H12 F8G 74 F8G H13 H13 H 0 1 N N N -19.744 -2.372 -10.369 13.687 4.584 -2.842 H13 F8G 75 F8G H14 H14 H 0 1 N N N -19.231 -2.449 -8.649 12.679 4.891 -1.403 H14 F8G 76 F8G H15 H15 H 0 1 N N N -17.097 -1.503 -8.991 14.974 2.034 -0.507 H15 F8G 77 F8G H16 H16 H 0 1 N N N -17.345 -1.406 -10.767 15.424 3.301 -1.674 H16 F8G 78 F8G H17 H17 H 0 1 N N N -16.878 0.062 -9.843 14.612 3.741 -0.152 H17 F8G 79 F8G H18 H18 H 0 1 N N N -19.004 1.890 -9.277 11.676 0.329 -0.336 H18 F8G 80 F8G H19 H19 H 0 1 N N N -20.224 2.375 -10.503 13.419 0.557 -0.690 H19 F8G 81 F8G H20 H20 H 0 1 N N N -17.266 2.561 -10.635 11.970 0.788 1.933 H20 F8G 82 F8G H21 H21 H 0 1 N N N -18.499 3.324 -11.695 13.712 0.502 1.627 H21 F8G 83 F8G H22 H22 H 0 1 N N N -24.354 0.024 -14.421 7.202 0.762 0.072 H22 F8G 84 F8G H23 H23 H 0 1 N N N -22.670 0.648 -14.478 8.393 -0.194 0.986 H23 F8G 85 F8G H24 H24 H 0 1 N N N -23.423 2.700 -13.244 6.729 -1.201 -1.367 H24 F8G 86 F8G H25 H25 H 0 1 N N N -25.109 2.083 -13.297 7.920 -2.158 -0.453 H25 F8G 87 F8G H26 H26 H 0 1 N N N -24.878 2.653 -17.603 4.828 -3.233 2.450 H26 F8G 88 F8G H27 H27 H 0 1 N N N -24.869 4.418 -17.270 3.638 -2.277 1.535 H27 F8G 89 F8G H28 H28 H 0 1 N N N -27.363 4.316 -16.994 3.165 -4.241 0.097 H28 F8G 90 F8G H29 H29 H 0 1 N N N -27.304 2.594 -17.503 4.356 -5.197 1.011 H29 F8G 91 F8G H30 H30 H 0 1 N N N -26.794 4.788 -21.360 1.075 -5.977 3.896 H30 F8G 92 F8G H31 H31 H 0 1 N N N -28.040 7.212 -22.937 0.034 -4.842 0.534 H31 F8G 93 F8G H32 H32 H 0 1 N N N -29.610 6.340 -22.935 -1.178 -6.090 0.910 H32 F8G 94 F8G H33 H33 H 0 1 N N N -29.412 4.943 -19.585 -1.335 -5.292 4.562 H33 F8G 95 F8G H34 H34 H 0 1 N N N -30.484 5.404 -20.950 -2.436 -4.734 3.279 H34 F8G 96 F8G H35 H35 H 0 1 N N N -29.253 4.116 -21.172 -1.909 -6.433 3.323 H35 F8G 97 F8G H36 H36 H 0 1 N N N -28.741 7.397 -19.408 0.885 -3.362 2.293 H36 F8G 98 F8G H37 H37 H 0 1 N N N -28.080 8.224 -20.859 -0.731 -2.942 2.910 H37 F8G 99 F8G H38 H38 H 0 1 N N N -29.815 7.762 -20.800 0.483 -3.649 4.004 H38 F8G 100 F8G H39 H39 H 0 1 N N N -35.532 -3.903 -29.883 -5.860 7.741 2.754 H39 F8G 101 F8G H40 H40 H 0 1 N N N -35.482 -3.038 -28.499 -6.949 8.377 3.864 H40 F8G 102 F8G H41 H41 H 0 1 N N N -23.514 2.452 -15.794 6.050 -1.086 1.372 H41 F8G 103 F8G H42 H42 H 0 1 N N N -26.859 3.302 -19.724 2.486 -4.126 2.835 H42 F8G 104 F8G H43 H43 H 0 1 N N N -34.025 5.103 -31.354 -10.448 3.169 0.591 H43 F8G 105 F8G H44 H44 H 0 1 N N N -25.826 7.119 -20.214 -0.126 -7.543 1.767 H44 F8G 106 F8G H45 H45 H 0 1 N N N -26.918 3.550 -25.726 -4.034 -5.515 -0.336 H45 F8G 107 F8G H46 H46 H 0 1 N N N -31.969 7.166 -24.999 -2.904 -0.127 -1.493 H46 F8G 108 F8G H47 H47 H 0 1 N N N -29.574 5.360 -33.551 -11.602 1.931 -3.080 H47 F8G 109 F8G H48 H48 H 0 1 N N N -30.879 7.532 -31.032 -12.065 -1.153 -3.572 H48 F8G 110 F8G H11 H11 H 0 1 N N N -22.994 -0.230 -8.580 9.135 3.764 -3.481 H11 F8G 111 # 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 F8G OCJ PCH DOUB N N 1 F8G OCI PCH SING N N 2 F8G PCH "O3'" SING N N 3 F8G PCH OCK SING N N 4 F8G C2 N3 DOUB Y N 5 F8G C2 N1 SING Y N 6 F8G "O2'" "C2'" SING N N 7 F8G N3 C4 SING Y N 8 F8G "O3'" "C3'" SING N N 9 F8G N1 C6 DOUB Y N 10 F8G C4 N9 SING Y N 11 F8G C4 C5 DOUB Y N 12 F8G "C2'" "C1'" SING N N 13 F8G "C2'" "C3'" SING N N 14 F8G "C1'" N9 SING N N 15 F8G "C1'" "O4'" SING N N 16 F8G C6 C5 SING Y N 17 F8G C6 N6 SING N N 18 F8G "C3'" "C4'" SING N N 19 F8G N9 C8 SING Y N 20 F8G C5 N7 SING Y N 21 F8G "O4'" "C4'" SING N N 22 F8G "C4'" "C5'" SING N N 23 F8G C8 N7 DOUB Y N 24 F8G "C5'" "O5'" SING N N 25 F8G "O5'" PBE SING N N 26 F8G OBQ PBE DOUB N N 27 F8G PBE OBR SING N N 28 F8G PBE OBD SING N N 29 F8G OBP PBC DOUB N N 30 F8G OBO PBC SING N N 31 F8G OBD PBC SING N N 32 F8G PBC OBB SING N N 33 F8G OBB CBA SING N N 34 F8G CBA CAZ SING N N 35 F8G CAZ CAY SING N N 36 F8G CAZ CBM SING N N 37 F8G CAZ CBN SING N N 38 F8G OBL CAY SING N N 39 F8G CAY CAX SING N N 40 F8G CAX NAW SING N N 41 F8G CAX OBK DOUB N N 42 F8G NAW CAV SING N N 43 F8G CAV CAU SING N N 44 F8G CAU CAT SING N N 45 F8G CAT NAS SING N N 46 F8G CAT OBJ DOUB N N 47 F8G NAS CAR SING N N 48 F8G CAQ CAR SING N N 49 F8G CAQ SAP SING N N 50 F8G OAN CAM DOUB N N 51 F8G OAJ CAG DOUB N N 52 F8G SAP CAG SING N N 53 F8G CAM OAO SING N N 54 F8G CAM CAL SING N N 55 F8G CAG CAC SING N N 56 F8G OAO CAD SING N N 57 F8G CAL CAK SING N N 58 F8G CAC CAD SING N N 59 F8G CAC CAB DOUB N N 60 F8G CAD CAK SING N N 61 F8G CAD CAE SING N N 62 F8G CAI CAE SING N N 63 F8G CAB OAH SING N N 64 F8G CAB CAA SING N N 65 F8G CAE CAF SING N N 66 F8G CAF CAA SING N N 67 F8G C8 H1 SING N N 68 F8G "C1'" H2 SING N N 69 F8G C2 H3 SING N N 70 F8G "C2'" H4 SING N N 71 F8G "C3'" H5 SING N N 72 F8G "C4'" H6 SING N N 73 F8G "C5'" H7 SING N N 74 F8G "C5'" H8 SING N N 75 F8G CAA H9 SING N N 76 F8G CAA H10 SING N N 77 F8G CAE H12 SING N N 78 F8G CAF H13 SING N N 79 F8G CAF H14 SING N N 80 F8G CAI H15 SING N N 81 F8G CAI H16 SING N N 82 F8G CAI H17 SING N N 83 F8G CAK H18 SING N N 84 F8G CAK H19 SING N N 85 F8G CAL H20 SING N N 86 F8G CAL H21 SING N N 87 F8G CAQ H22 SING N N 88 F8G CAQ H23 SING N N 89 F8G CAR H24 SING N N 90 F8G CAR H25 SING N N 91 F8G CAU H26 SING N N 92 F8G CAU H27 SING N N 93 F8G CAV H28 SING N N 94 F8G CAV H29 SING N N 95 F8G CAY H30 SING N N 96 F8G CBA H31 SING N N 97 F8G CBA H32 SING N N 98 F8G CBM H33 SING N N 99 F8G CBM H34 SING N N 100 F8G CBM H35 SING N N 101 F8G CBN H36 SING N N 102 F8G CBN H37 SING N N 103 F8G CBN H38 SING N N 104 F8G N6 H39 SING N N 105 F8G N6 H40 SING N N 106 F8G NAS H41 SING N N 107 F8G NAW H42 SING N N 108 F8G "O2'" H43 SING N N 109 F8G OBL H44 SING N N 110 F8G OBO H45 SING N N 111 F8G OBR H46 SING N N 112 F8G OCI H47 SING N N 113 F8G OCK H48 SING N N 114 F8G OAH H11 SING N N 115 # 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 F8G SMILES ACDLabs 12.01 "c12n(cnc1c(N)ncn2)C3OC(C(C3O)OP(O)(=O)O)COP(OP(OCC(C(C(NCCC(NCCSC(C4=C(CCC(C45CCC(O5)=O)C)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O" F8G InChI InChI 1.03 ;InChI=1S/C32H48N7O20P3S/c1-16-4-5-17(40)21(32(16)8-6-20(42)57-32)30(46)63-11-10-34-19(41)7-9-35-28(45)25(44)31(2,3)13-55-62(52,53)59-61(50,51)54-12-18-24(58-60(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-16,18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t16-,18-,23-,24-,25+,29-,32-/m1/s1 ; F8G InChIKey InChI 1.03 COMHLEMSBYWTLA-LJKJHTHQSA-N F8G SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCC(=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C@@]15CCC(=O)O5)O" F8G SMILES CACTVS 3.385 "C[CH]1CCC(=C(C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C]15CCC(=O)O5)O" F8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCC(=C([C@@]12CCC(=O)O2)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)O" F8G SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC(=C(C12CCC(=O)O2)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(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 F8G "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) ; F8G "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] (5~{R},10~{R})-10-methyl-7-oxidanyl-2-oxidanylidene-1-oxaspiro[4.5]dec-6-ene-6-carbothioate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F8G "Create component" 2018-03-14 RCSB F8G "Other modification" 2018-03-14 RCSB F8G "Initial release" 2018-03-28 RCSB #