data_F7E # _chem_comp.id F7E _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},6~{R})-6-methyl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N5 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-06 _chem_comp.pdbx_modified_date 2018-07-13 _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 587.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7E _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 6GPL _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 F7E O3 O1 O 0 1 N N N 20.480 -51.178 -27.333 0.288 -1.884 0.008 O3 F7E 1 F7E C3 C1 C 0 1 N N R 23.120 -53.108 -28.790 4.381 -0.680 -0.585 C3 F7E 2 F7E C4 C2 C 0 1 N N R 21.914 -53.843 -28.219 4.955 -1.961 0.074 C4 F7E 3 F7E O4 O2 O 0 1 N N N 20.106 -50.847 -24.925 -1.634 -3.575 0.606 O4 F7E 4 F7E C7 C3 C 0 1 N N N 20.482 -50.834 -28.742 1.482 -2.579 0.373 C7 F7E 5 F7E C9 C4 C 0 1 N N S 15.159 -48.635 -24.831 -6.581 0.355 -1.606 C9 F7E 6 F7E O7 O3 O 0 1 N N N 15.018 -47.227 -24.639 -6.609 -1.050 -1.863 O7 F7E 7 F7E O8 O4 O 0 1 N N N 14.958 -48.370 -27.213 -5.726 2.033 -0.082 O8 F7E 8 F7E C8 C5 C 0 1 N N R 15.774 -48.911 -26.197 -5.782 0.627 -0.329 C8 F7E 9 F7E O6 O5 O 0 1 N N N 15.902 -50.263 -26.382 -4.455 0.119 -0.483 O6 F7E 10 F7E C6 C6 C 0 1 N N R 21.267 -51.898 -29.468 2.615 -2.178 -0.573 C6 F7E 11 F7E C5 C7 C 0 1 N N S 20.815 -53.333 -29.153 3.873 -3.014 -0.269 C5 F7E 12 F7E O5 O6 O 0 1 N N N 18.442 -49.933 -26.622 -2.194 -1.039 0.196 O5 F7E 13 F7E C1 C8 C 0 1 Y N N 25.640 -52.837 -26.192 6.170 2.237 0.661 C1 F7E 14 F7E O1 O7 O 0 1 N N N 22.105 -55.255 -28.228 6.213 -2.313 -0.506 O1 F7E 15 F7E C2 C9 C 0 1 Y N N 25.568 -53.375 -28.249 4.304 1.217 1.079 C2 F7E 16 F7E O2 O8 O 0 1 N N N 20.665 -54.085 -30.357 4.260 -3.773 -1.416 O2 F7E 17 F7E O13 O9 O 0 1 N N N 20.626 -48.815 -26.418 -0.903 -1.788 2.231 O13 F7E 18 F7E P P1 P 0 1 N N N 19.978 -50.131 -26.226 -1.107 -2.066 0.792 P F7E 19 F7E P1 P2 P 0 1 N N N 17.278 -50.929 -27.107 -3.577 -0.429 0.751 P1 F7E 20 F7E O11 O10 O 0 1 N N N 17.494 -52.274 -26.517 -3.261 0.782 1.764 O11 F7E 21 F7E O12 O11 O 0 1 N N N 17.099 -50.750 -28.573 -4.332 -1.484 1.463 O12 F7E 22 F7E C10 C10 C 0 1 N N R 13.605 -48.853 -27.299 -6.999 2.626 0.198 C10 F7E 23 F7E C11 C11 C 0 1 N N N 12.903 -47.981 -28.308 -7.562 2.050 1.499 C11 F7E 24 F7E C12 C12 C 0 1 N N N 12.905 -48.987 -25.946 -7.936 2.309 -0.948 C12 F7E 25 F7E O10 O12 O 0 1 N N N 11.682 -49.030 -25.862 -8.598 3.173 -1.470 O10 F7E 26 F7E C13 C13 C 0 1 N N R 13.780 -49.286 -24.740 -8.014 0.871 -1.418 C13 F7E 27 F7E O9 O13 O 0 1 N N N 13.077 -48.827 -23.597 -8.688 0.079 -0.438 O9 F7E 28 F7E O14 O14 O 0 1 N N N 22.662 -51.806 -29.088 2.959 -0.798 -0.367 O14 F7E 29 F7E N1 N1 N 0 1 Y N N 24.278 -53.027 -27.910 4.907 0.518 0.073 N1 F7E 30 F7E N N2 N 0 1 Y N N 26.413 -53.286 -27.252 5.050 2.225 1.424 N F7E 31 F7E C14 C14 C 0 1 Y N N 24.322 -52.671 -26.584 6.092 1.143 -0.208 C14 F7E 32 F7E N2 N3 N 0 1 N N N 23.278 -52.210 -25.842 7.082 0.915 -1.079 N2 F7E 33 F7E C15 C15 C 0 1 N N N 23.638 -51.870 -24.606 8.134 1.702 -1.132 C15 F7E 34 F7E N3 N4 N 0 1 N N N 22.727 -51.342 -23.764 9.124 1.430 -2.041 N3 F7E 35 F7E N4 N5 N 0 1 N N N 24.916 -52.002 -24.138 8.269 2.781 -0.310 N4 F7E 36 F7E C C16 C 0 1 N N N 25.993 -52.494 -24.860 7.307 3.075 0.593 C F7E 37 F7E O O15 O 0 1 N N N 27.106 -52.612 -24.333 7.420 4.036 1.335 O F7E 38 F7E H1 H1 H 0 1 N N N 23.416 -53.614 -29.721 4.609 -0.662 -1.651 H1 F7E 39 F7E H2 H2 H 0 1 N N N 21.718 -53.483 -27.198 5.048 -1.835 1.153 H2 F7E 40 F7E H3 H3 H 0 1 N N N 20.632 -50.328 -24.328 -1.790 -3.827 -0.315 H3 F7E 41 F7E H4 H4 H 0 1 N N N 20.956 -49.852 -28.888 1.755 -2.321 1.396 H4 F7E 42 F7E H5 H5 H 0 1 N N N 19.450 -50.803 -29.122 1.313 -3.654 0.302 H5 F7E 43 F7E H6 H6 H 0 1 N N N 15.808 -49.063 -24.053 -6.116 0.871 -2.446 H6 F7E 44 F7E H7 H7 H 0 1 N N N 14.634 -47.060 -23.786 -7.106 -1.295 -2.655 H7 F7E 45 F7E H8 H8 H 0 1 N N N 16.763 -48.431 -26.227 -6.263 0.130 0.513 H8 F7E 46 F7E H9 H9 H 0 1 N N N 21.169 -51.733 -30.551 2.309 -2.333 -1.608 H9 F7E 47 F7E H10 H10 H 0 1 N N N 19.864 -53.295 -28.602 3.698 -3.671 0.583 H10 F7E 48 F7E H11 H11 H 0 1 N N N 22.801 -55.485 -27.624 6.612 -3.108 -0.127 H11 F7E 49 F7E H12 H12 H 0 1 N N N 25.855 -53.691 -29.241 3.350 0.970 1.521 H12 F7E 50 F7E H13 H13 H 0 1 N N N 20.386 -54.968 -30.146 5.047 -4.318 -1.280 H13 F7E 51 F7E H14 H14 H 0 1 N N N 17.493 -52.927 -27.207 -2.767 1.511 1.364 H14 F7E 52 F7E H15 H15 H 0 1 N N N 13.643 -49.864 -27.730 -6.887 3.707 0.293 H15 F7E 53 F7E H16 H16 H 0 1 N N N 11.858 -48.309 -28.413 -6.875 2.264 2.318 H16 F7E 54 F7E H17 H17 H 0 1 N N N 12.926 -46.935 -27.968 -8.530 2.505 1.709 H17 F7E 55 F7E H18 H18 H 0 1 N N N 13.412 -48.062 -29.280 -7.681 0.972 1.397 H18 F7E 56 F7E H19 H19 H 0 1 N N N 13.918 -50.375 -24.676 -8.551 0.822 -2.365 H19 F7E 57 F7E H20 H20 H 0 1 N N N 12.172 -48.655 -23.829 -9.601 0.352 -0.270 H20 F7E 58 F7E H21 H21 H 0 1 N N N 21.784 -51.207 -24.068 9.042 0.665 -2.633 H21 F7E 59 F7E H22 H22 H 0 1 N N N 22.994 -51.086 -22.835 9.906 2.001 -2.092 H22 F7E 60 F7E H23 H23 H 0 1 N N N 25.089 -51.720 -23.194 9.058 3.341 -0.375 H23 F7E 61 # 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 F7E O2 C5 SING N N 1 F7E C6 C5 SING N N 2 F7E C6 O14 SING N N 3 F7E C6 C7 SING N N 4 F7E C5 C4 SING N N 5 F7E O14 C3 SING N N 6 F7E C3 C4 SING N N 7 F7E C3 N1 SING N N 8 F7E C7 O3 SING N N 9 F7E O12 P1 DOUB N N 10 F7E C11 C10 SING N N 11 F7E C2 N1 SING Y N 12 F7E C2 N DOUB Y N 13 F7E O1 C4 SING N N 14 F7E N1 C14 SING Y N 15 F7E O3 P SING N N 16 F7E C10 O8 SING N N 17 F7E C10 C12 SING N N 18 F7E N C1 SING Y N 19 F7E O8 C8 SING N N 20 F7E P1 O5 SING N N 21 F7E P1 O11 SING N N 22 F7E P1 O6 SING N N 23 F7E O5 P SING N N 24 F7E C14 C1 DOUB Y N 25 F7E C14 N2 SING N N 26 F7E O13 P DOUB N N 27 F7E O6 C8 SING N N 28 F7E P O4 SING N N 29 F7E C8 C9 SING N N 30 F7E C1 C SING N N 31 F7E C12 O10 DOUB N N 32 F7E C12 C13 SING N N 33 F7E N2 C15 DOUB N N 34 F7E C O DOUB N N 35 F7E C N4 SING N N 36 F7E C9 C13 SING N N 37 F7E C9 O7 SING N N 38 F7E C13 O9 SING N N 39 F7E C15 N4 SING N N 40 F7E C15 N3 SING N N 41 F7E C3 H1 SING N N 42 F7E C4 H2 SING N N 43 F7E O4 H3 SING N N 44 F7E C7 H4 SING N N 45 F7E C7 H5 SING N N 46 F7E C9 H6 SING N N 47 F7E O7 H7 SING N N 48 F7E C8 H8 SING N N 49 F7E C6 H9 SING N N 50 F7E C5 H10 SING N N 51 F7E O1 H11 SING N N 52 F7E C2 H12 SING N N 53 F7E O2 H13 SING N N 54 F7E O11 H14 SING N N 55 F7E C10 H15 SING N N 56 F7E C11 H16 SING N N 57 F7E C11 H17 SING N N 58 F7E C11 H18 SING N N 59 F7E C13 H19 SING N N 60 F7E O9 H20 SING N N 61 F7E N3 H21 SING N N 62 F7E N3 H22 SING N N 63 F7E N4 H23 SING N N 64 # 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 F7E InChI InChI 1.03 "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1" F7E InChIKey InChI 1.03 PNHLMHWWFOPQLK-BKUUWRAGSA-N F7E SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)C1=O" F7E SMILES CACTVS 3.385 "C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH](O)C1=O" F7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O" F7E SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)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 F7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},6~{R})-6-methyl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F7E "Create component" 2018-06-06 RCSB F7E "Initial release" 2018-07-18 RCSB #