data_80F # _chem_comp.id 80F _chem_comp.name ;(2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N8 O16 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-07 _chem_comp.pdbx_modified_date 2018-04-27 _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 784.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 80F _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 5X9D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 80F PA P1 P 0 1 N N N -9.759 -25.172 -27.253 1.658 0.276 -2.347 PA 80F 1 80F O1A O1 O 0 1 N N N -8.476 -25.815 -26.777 2.316 -0.234 -3.570 O1A 80F 2 80F O2A O2 O 0 1 N N N -10.807 -25.117 -26.193 0.745 1.549 -2.720 O2A 80F 3 80F O5B O3 O 0 1 N N N -10.238 -25.948 -28.554 2.778 0.714 -1.277 O5B 80F 4 80F C5B C1 C 0 1 N N N -9.293 -26.129 -29.603 3.818 1.647 -1.577 C5B 80F 5 80F C4B C2 C 0 1 N N R -10.018 -26.239 -30.933 4.705 1.836 -0.345 C4B 80F 6 80F O4B O4 O 0 1 N N N -9.089 -26.688 -31.920 5.472 0.640 -0.090 O4B 80F 7 80F C3B C3 C 0 1 N N S -11.129 -27.277 -30.898 5.760 2.934 -0.605 C3B 80F 8 80F O3B O5 O 0 1 N N N -12.175 -26.857 -31.783 5.335 4.179 -0.047 O3B 80F 9 80F C2B C4 C 0 1 N N R -10.469 -28.524 -31.442 7.025 2.417 0.116 C2B 80F 10 80F O2B O6 O 0 1 N N N -11.417 -29.424 -32.027 7.424 3.328 1.142 O2B 80F 11 80F C1B C5 C 0 1 N N R -9.493 -27.947 -32.453 6.584 1.068 0.726 C1B 80F 12 80F N9A N1 N 0 1 Y N N -8.302 -28.808 -32.613 7.676 0.094 0.652 N9A 80F 13 80F C8A C6 C 0 1 Y N N -7.316 -28.971 -31.704 7.897 -0.794 -0.358 C8A 80F 14 80F N7A N2 N 0 1 Y N N -6.375 -29.808 -32.174 8.955 -1.508 -0.100 N7A 80F 15 80F C5A C7 C 0 1 Y N N -6.750 -30.191 -33.402 9.478 -1.124 1.089 C5A 80F 16 80F C6A C8 C 0 1 Y N N -6.200 -31.092 -34.444 10.584 -1.524 1.858 C6A 80F 17 80F N6A N3 N 0 1 N N N -5.031 -31.741 -34.234 11.422 -2.535 1.420 N6A 80F 18 80F N1A N4 N 0 1 Y N N -6.905 -31.227 -35.590 10.807 -0.909 3.015 N1A 80F 19 80F C2A C9 C 0 1 Y N N -8.081 -30.583 -35.805 10.013 0.056 3.441 C2A 80F 20 80F N3A N5 N 0 1 Y N N -8.634 -29.750 -34.893 8.966 0.465 2.755 N3A 80F 21 80F C4A C10 C 0 1 Y N N -8.024 -29.524 -33.699 8.667 -0.088 1.584 C4A 80F 22 80F O3 O7 O 0 1 N N N -9.384 -23.718 -27.786 0.733 -0.880 -1.713 O3 80F 23 80F PN P2 P 0 1 N N N -9.542 -22.287 -27.096 -0.246 -1.996 -2.336 PN 80F 24 80F O1N O8 O 0 1 N N N -9.825 -22.321 -25.624 0.627 -3.241 -2.866 O1N 80F 25 80F O2N O9 O 0 1 N N N -10.643 -21.599 -27.850 -1.007 -1.412 -3.462 O2N 80F 26 80F O5D O10 O 0 1 N N N -8.135 -21.570 -27.378 -1.270 -2.504 -1.202 O5D 80F 27 80F C5D C11 C 0 1 N N N -7.487 -21.713 -28.639 -2.334 -3.420 -1.468 C5D 80F 28 80F C4D C12 C 0 1 N N R -6.074 -21.139 -28.594 -3.111 -3.689 -0.178 C4D 80F 29 80F O4D O11 O 0 1 N N N -6.072 -19.791 -28.103 -3.782 -2.491 0.248 O4D 80F 30 80F C3D C13 C 0 1 N N S -5.196 -21.958 -27.666 -4.193 -4.756 -0.430 C3D 80F 31 80F O3D O12 O 0 1 N N N -4.009 -22.315 -28.389 -3.978 -5.895 0.407 O3D 80F 32 80F C2D C14 C 0 1 N N R -4.891 -21.017 -26.509 -5.518 -4.050 -0.053 C2D 80F 33 80F O2D O13 O 0 1 N N N -3.585 -21.260 -25.967 -6.382 -4.935 0.662 O2D 80F 34 80F C1D C15 C 0 1 N N R -5.048 -19.613 -27.108 -5.024 -2.900 0.861 C1D 80F 35 80F N1N N6 N 0 1 N N N -5.314 -18.548 -26.083 -5.985 -1.794 0.865 N1N 80F 36 80F C2N C16 C 0 1 N N N -6.579 -18.667 -25.486 -6.579 -1.410 2.034 C2N 80F 37 80F C3N C17 C 0 1 N N N -6.841 -17.816 -24.469 -7.177 -0.209 2.133 C3N 80F 38 80F C7N C18 C 0 1 N N N -8.060 -17.957 -23.642 -7.793 0.161 3.351 C7N 80F 39 80F O7N O14 O 0 1 N N N -8.553 -16.998 -23.069 -7.779 -0.605 4.297 O7N 80F 40 80F C4N C19 C 0 1 N N S -5.748 -16.799 -24.288 -7.203 0.748 0.975 C4N 80F 41 80F C5N C20 C 0 1 N N N -5.279 -16.171 -25.573 -6.862 0.047 -0.308 C5N 80F 42 80F C6N C21 C 0 1 N N N -5.026 -17.198 -26.448 -6.288 -1.135 -0.319 C6N 80F 43 80F OXT O15 O 0 1 N N N -4.590 -18.321 -18.750 -5.016 5.034 -2.389 OXT 80F 44 80F C C22 C 0 1 N N N -3.956 -18.077 -19.800 -5.547 5.315 -1.189 C 80F 45 80F O O16 O 0 1 N N N -3.204 -17.079 -19.922 -6.210 6.314 -1.040 O 80F 46 80F CA C23 C 0 1 N N R -4.105 -19.016 -20.965 -5.318 4.383 -0.027 CA 80F 47 80F N N7 N 0 1 N N N -4.652 -20.324 -20.541 -5.562 5.100 1.232 N 80F 48 80F CB C24 C 0 1 N N N -5.122 -18.438 -21.930 -6.274 3.193 -0.130 CB 80F 49 80F SG S1 S 0 1 N N N -4.421 -17.190 -22.954 -5.998 2.072 1.269 SG 80F 50 80F N7N N8 N 0 1 N N N -8.600 -19.179 -23.535 -8.396 1.361 3.465 N7N 80F 51 80F H1 H1 H 0 1 N N N -10.470 -25.505 -25.394 0.282 1.936 -1.964 H1 80F 52 80F H2 H2 H 0 1 N N N -8.719 -27.050 -29.423 4.419 1.268 -2.403 H2 80F 53 80F H3 H3 H 0 1 N N N -8.608 -25.269 -29.630 3.377 2.604 -1.858 H3 80F 54 80F H4 H4 H 0 1 N N N -10.438 -25.260 -31.206 4.097 2.092 0.523 H4 80F 55 80F H5 H5 H 0 1 N N N -11.489 -27.435 -29.871 5.946 3.040 -1.674 H5 80F 56 80F H6 H6 H 0 1 N N N -12.587 -26.074 -31.438 5.961 4.904 -0.181 H6 80F 57 80F H7 H7 H 0 1 N N N -9.908 -29.022 -30.637 7.836 2.267 -0.597 H7 80F 58 80F H8 H8 H 0 1 N N N -12.000 -29.753 -31.353 7.654 4.209 0.818 H8 80F 59 80F H9 H9 H 0 1 N N N -9.999 -27.818 -33.421 6.267 1.205 1.760 H9 80F 60 80F H10 H10 H 0 1 N N N -7.288 -28.495 -30.735 7.286 -0.892 -1.243 H10 80F 61 80F H11 H11 H 0 1 N N N -4.810 -32.298 -35.035 11.248 -2.976 0.574 H11 80F 62 80F H12 H12 H 0 1 N N N -4.302 -31.074 -34.081 12.182 -2.802 1.960 H12 80F 63 80F H13 H13 H 0 1 N N N -8.596 -30.742 -36.741 10.231 0.529 4.387 H13 80F 64 80F H14 H14 H 0 1 N N N -10.657 -21.895 -25.451 1.153 -3.673 -2.180 H14 80F 65 80F H15 H15 H 0 1 N N N -8.068 -21.179 -29.405 -3.005 -2.991 -2.213 H15 80F 66 80F H16 H16 H 0 1 N N N -7.434 -22.781 -28.897 -1.923 -4.356 -1.847 H16 80F 67 80F H17 H17 H 0 1 N N N -5.647 -21.171 -29.607 -2.428 -4.028 0.602 H17 80F 68 80F H18 H18 H 0 1 N N N -5.737 -22.846 -27.307 -4.202 -5.050 -1.480 H18 80F 69 80F H19 H19 H 0 1 N N N -3.440 -22.830 -27.829 -4.631 -6.598 0.289 H19 80F 70 80F H20 H20 H 0 1 N N N -5.654 -21.154 -25.729 -6.015 -3.656 -0.940 H20 80F 71 80F H21 H21 H 0 1 N N N -3.423 -20.660 -25.249 -6.646 -5.718 0.160 H21 80F 72 80F H22 H22 H 0 1 N N N -4.104 -19.364 -27.615 -4.851 -3.263 1.874 H22 80F 73 80F H23 H23 H 0 1 N N N -7.302 -19.397 -25.820 -6.569 -2.075 2.885 H23 80F 74 80F H24 H24 H 0 1 N N N -6.273 -15.969 -23.793 -8.199 1.183 0.891 H24 80F 75 80F H25 H25 H 0 1 N N N -5.164 -15.115 -25.769 -7.092 0.528 -1.247 H25 80F 76 80F H27 H27 H 0 1 N N N -4.606 -16.983 -27.420 -6.052 -1.601 -1.264 H27 80F 77 80F H29 H29 H 0 1 N N N -4.405 -17.649 -18.104 -5.190 5.662 -3.104 H29 80F 78 80F H30 H30 H 0 1 N N N -3.138 -19.148 -21.472 -4.288 4.025 -0.046 H30 80F 79 80F H31 H31 H 0 1 N N N -4.020 -20.757 -19.898 -6.511 5.443 1.274 H31 80F 80 80F H32 H32 H 0 1 N N N -5.537 -20.187 -20.097 -5.353 4.516 2.027 H32 80F 81 80F H34 H34 H 0 1 N N N -5.951 -18.001 -21.354 -7.303 3.552 -0.111 H34 80F 82 80F H35 H35 H 0 1 N N N -5.506 -19.247 -22.568 -6.092 2.661 -1.064 H35 80F 83 80F H36 H36 H 0 1 N N N -9.420 -19.316 -22.979 -8.407 1.972 2.711 H36 80F 84 80F H37 H37 H 0 1 N N N -8.183 -19.953 -24.011 -8.818 1.615 4.300 H37 80F 85 # 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 80F C2A N1A DOUB Y N 1 80F C2A N3A SING Y N 2 80F N1A C6A SING Y N 3 80F N3A C4A DOUB Y N 4 80F C6A N6A SING N N 5 80F C6A C5A DOUB Y N 6 80F C4A C5A SING Y N 7 80F C4A N9A SING Y N 8 80F C5A N7A SING Y N 9 80F N9A C1B SING N N 10 80F N9A C8A SING Y N 11 80F C1B O4B SING N N 12 80F C1B C2B SING N N 13 80F N7A C8A DOUB Y N 14 80F O2B C2B SING N N 15 80F O4B C4B SING N N 16 80F O3B C3B SING N N 17 80F C2B C3B SING N N 18 80F C4B C3B SING N N 19 80F C4B C5B SING N N 20 80F C5B O5B SING N N 21 80F C5D C4D SING N N 22 80F C5D O5D SING N N 23 80F C4D O4D SING N N 24 80F C4D C3D SING N N 25 80F O5B PA SING N N 26 80F O3D C3D SING N N 27 80F O4D C1D SING N N 28 80F O2N PN DOUB N N 29 80F O3 PA SING N N 30 80F O3 PN SING N N 31 80F C3D C2D SING N N 32 80F O5D PN SING N N 33 80F PA O1A DOUB N N 34 80F PA O2A SING N N 35 80F C1D C2D SING N N 36 80F C1D N1N SING N N 37 80F PN O1N SING N N 38 80F C2D O2D SING N N 39 80F C6N N1N SING N N 40 80F C6N C5N DOUB N N 41 80F N1N C2N SING N N 42 80F C5N C4N SING N N 43 80F C2N C3N DOUB N N 44 80F C3N C4N SING N N 45 80F C3N C7N SING N N 46 80F C4N SG SING N N 47 80F C7N N7N SING N N 48 80F C7N O7N DOUB N N 49 80F SG CB SING N N 50 80F CB CA SING N N 51 80F CA N SING N N 52 80F CA C SING N N 53 80F O C DOUB N N 54 80F C OXT SING N N 55 80F O2A H1 SING N N 56 80F C5B H2 SING N N 57 80F C5B H3 SING N N 58 80F C4B H4 SING N N 59 80F C3B H5 SING N N 60 80F O3B H6 SING N N 61 80F C2B H7 SING N N 62 80F O2B H8 SING N N 63 80F C1B H9 SING N N 64 80F C8A H10 SING N N 65 80F N6A H11 SING N N 66 80F N6A H12 SING N N 67 80F C2A H13 SING N N 68 80F O1N H14 SING N N 69 80F C5D H15 SING N N 70 80F C5D H16 SING N N 71 80F C4D H17 SING N N 72 80F C3D H18 SING N N 73 80F O3D H19 SING N N 74 80F C2D H20 SING N N 75 80F O2D H21 SING N N 76 80F C1D H22 SING N N 77 80F C2N H23 SING N N 78 80F C4N H24 SING N N 79 80F C5N H25 SING N N 80 80F C6N H27 SING N N 81 80F OXT H29 SING N N 82 80F CA H30 SING N N 83 80F N H31 SING N N 84 80F N H32 SING N N 85 80F CB H34 SING N N 86 80F CB H35 SING N N 87 80F N7N H36 SING N N 88 80F N7N H37 SING N N 89 # 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 80F InChI InChI 1.03 ;InChI=1S/C24H34N8O16P2S/c25-10(24(38)39)6-51-13-1-2-31(3-9(13)20(27)37)22-17(35)15(33)11(46-22)4-44-49(40,41)48-50(42,43)45-5-12-16(34)18(36)23(47-12)32-8-30-14-19(26)28-7-29-21(14)32/h1-3,7-8,10-13,15-18,22-23,33-36H,4-6,25H2,(H2,27,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,29)/t10-,11+,12+,13-,15+,16+,17+,18+,22+,23+/m0/s1 ; 80F InChIKey InChI 1.03 VVCRIRHVXHQAHX-VJDLECKTSA-N 80F SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS[C@H]1C=CN(C=C1C(N)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(O)=O" 80F SMILES CACTVS 3.385 "N[CH](CS[CH]1C=CN(C=C1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O" 80F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C[C@@H](C(=C5)C(=O)N)SC[C@@H](C(=O)O)N)O)O)O)O)N" 80F SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N)SCC(C(=O)O)N)O)O)O)O)N" # 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 80F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R})-3-[[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 80F "Create component" 2017-03-07 PDBJ 80F "Initial release" 2018-05-02 RCSB #