data_7L2 # _chem_comp.id 7L2 _chem_comp.name ;[[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N10 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-11-08 _chem_comp.pdbx_modified_date 2017-12-15 _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 859.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L2 _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 5M81 _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 7L2 O1 O6G O 0 1 N N N -78.324 -68.728 13.853 8.526 -4.531 -3.540 O1 7L2 1 7L2 C1 C6G C 0 1 N N N -79.275 -68.119 14.394 8.430 -4.333 -2.339 C1 7L2 2 7L2 N1 N1G N 0 1 N N N -80.544 -68.506 14.153 8.907 -5.225 -1.457 N1 7L2 3 7L2 C2 C2G C 0 1 N N N -81.585 -67.876 14.705 8.811 -5.024 -0.160 C2 7L2 4 7L2 N2 N2G N 0 1 N N N -82.848 -68.299 14.432 9.316 -5.970 0.692 N2 7L2 5 7L2 N3 N3G N 0 1 N N N -81.387 -66.816 15.532 8.231 -3.914 0.366 N3 7L2 6 7L2 C3 C4G C 0 1 Y N N -80.123 -66.397 15.808 7.713 -2.944 -0.452 C3 7L2 7 7L2 C4 C5G C 0 1 Y N N -79.028 -67.040 15.243 7.798 -3.112 -1.829 C4 7L2 8 7L2 N4 N7G N 0 1 Y N N -77.903 -66.414 15.701 7.229 -2.028 -2.405 N4 7L2 9 7L2 C5 C8G C 0 1 Y N N -78.305 -65.407 16.511 6.814 -1.218 -1.474 C5 7L2 10 7L2 N5 N9G N 0 1 Y N N -79.652 -65.416 16.580 7.087 -1.753 -0.249 N5 7L2 11 7L2 C6 C1P C 0 1 N N R -80.516 -64.473 17.334 6.777 -1.148 1.049 C6 7L2 12 7L2 O2 O4P O 0 1 N N N -79.866 -63.196 17.330 5.748 -0.145 0.910 O2 7L2 13 7L2 C7 C2P C 0 1 N N R -80.680 -64.863 18.774 7.993 -0.348 1.582 C7 7L2 14 7L2 O3 O2P O 0 1 N N N -81.955 -64.355 19.147 8.887 -1.198 2.303 O3 7L2 15 7L2 C8 C3P C 0 1 N N S -79.559 -64.110 19.464 7.318 0.674 2.529 C8 7L2 16 7L2 O4 O3P O 0 1 N N N -79.835 -63.866 20.853 7.383 0.221 3.883 O4 7L2 17 7L2 C9 C4P C 0 1 N N R -79.504 -62.828 18.659 5.855 0.727 2.048 C9 7L2 18 7L2 C10 C5P C 0 1 N N N -78.113 -62.212 18.650 5.492 2.157 1.644 C10 7L2 19 7L2 O5 O5P O 0 1 N N N -77.144 -63.199 18.293 4.107 2.216 1.294 O5 7L2 20 7L2 P1 PA P 0 1 N N N -75.603 -62.741 18.158 3.380 3.571 0.818 P1 7L2 21 7L2 O6 OA1 O 0 1 N N N -75.680 -61.455 17.364 4.111 4.145 -0.334 O6 7L2 22 7L2 O7 OA2 O 0 1 N N N -74.789 -63.926 17.668 3.372 4.630 2.030 O7 7L2 23 7L2 O8 OAB O 0 1 N N N -75.253 -62.472 19.713 1.865 3.243 0.383 O8 7L2 24 7L2 P2 PB P 0 1 N N S -73.784 -62.325 20.363 0.774 3.999 -0.528 P2 7L2 25 7L2 O9 OB O 0 1 N N N -73.812 -61.150 21.266 1.303 4.159 -1.901 O9 7L2 26 7L2 S1 SB S 0 1 N N N -72.317 -62.144 18.927 0.365 5.909 0.298 S1 7L2 27 7L2 O10 OBC O 0 1 N N N -73.482 -63.668 21.208 -0.582 3.132 -0.573 O10 7L2 28 7L2 P3 PC P 0 1 N N N -74.397 -64.286 22.400 -2.011 3.328 -1.288 P3 7L2 29 7L2 O11 OC2 O 0 1 N N N -75.206 -63.232 23.124 -1.807 3.763 -2.688 O11 7L2 30 7L2 O12 OC1 O 0 1 N N N -73.504 -65.229 23.172 -2.859 4.445 -0.496 O12 7L2 31 7L2 O13 O5* O 0 1 N N N -75.449 -65.190 21.586 -2.815 1.933 -1.271 O13 7L2 32 7L2 C11 C5* C 0 1 N N N -74.971 -66.206 20.713 -4.074 1.752 -1.921 C11 7L2 33 7L2 C12 C4* C 0 1 N N R -76.130 -66.614 19.823 -4.557 0.316 -1.709 C12 7L2 34 7L2 O14 O4* O 0 1 N N N -75.653 -67.554 18.875 -4.923 0.108 -0.328 O14 7L2 35 7L2 C13 C3* C 0 1 N N R -77.177 -67.357 20.616 -5.854 0.062 -2.507 C13 7L2 36 7L2 O15 O3* O 0 1 N N N -78.382 -67.305 19.875 -5.538 -0.746 -3.658 O15 7L2 37 7L2 C14 CP1 C 0 1 N N N -79.017 -68.576 19.982 -6.561 -1.764 -3.686 C14 7L2 38 7L2 C15 CP2 C 0 1 N N N -79.680 -68.921 18.649 -6.087 -2.975 -4.491 C15 7L2 39 7L2 C16 CP3 C 0 1 N N N -80.042 -68.497 21.104 -7.856 -1.202 -4.277 C16 7L2 40 7L2 O16 O2* O 0 1 N N N -77.986 -69.531 20.314 -6.755 -2.123 -2.302 O16 7L2 41 7L2 C17 C2* C 0 1 N N R -76.788 -68.817 20.587 -6.689 -0.861 -1.576 C17 7L2 42 7L2 C18 C1* C 0 1 N N R -75.902 -68.886 19.364 -5.790 -1.046 -0.335 C18 7L2 43 7L2 N6 N9 N 0 1 Y N N -74.599 -69.566 19.589 -6.604 -1.079 0.883 N6 7L2 44 7L2 C19 C8 C 0 1 Y N N -73.367 -69.030 19.485 -6.930 -0.009 1.665 C19 7L2 45 7L2 N7 N7 N 1 1 Y N N -72.455 -69.999 19.704 -7.664 -0.401 2.665 N7 7L2 46 7L2 C20 CM7 C 0 1 N N N -70.990 -69.801 19.697 -8.203 0.469 3.713 C20 7L2 47 7L2 C21 C5 C 0 1 Y N N -73.140 -71.145 19.945 -7.852 -1.741 2.586 C21 7L2 48 7L2 C22 C4 C 0 1 Y N N -74.480 -70.869 19.859 -7.181 -2.188 1.442 C22 7L2 49 7L2 N8 N3 N 0 1 N N N -75.390 -71.865 20.043 -7.209 -3.486 1.120 N8 7L2 50 7L2 C23 C2 C 0 1 N N N -74.987 -73.130 20.307 -7.862 -4.355 1.860 C23 7L2 51 7L2 N9 N2 N 0 1 N N N -75.937 -74.091 20.491 -7.863 -5.676 1.492 N9 7L2 52 7L2 N10 N1 N 0 1 N N N -73.662 -73.424 20.394 -8.537 -3.981 2.984 N10 7L2 53 7L2 C24 C6 C 0 1 N N N -72.709 -72.459 20.211 -8.545 -2.687 3.376 C24 7L2 54 7L2 O17 O6 O 0 1 N N N -71.394 -72.817 20.302 -9.148 -2.342 4.378 O17 7L2 55 7L2 H1 H1 H 0 1 N N N -82.994 -69.077 13.821 9.735 -6.769 0.336 H1 7L2 56 7L2 H2 H2 H 0 1 N N N -83.631 -67.832 14.842 9.256 -5.840 1.651 H2 7L2 57 7L2 H3 H3 H 0 1 N N N -82.170 -66.344 15.937 8.182 -3.807 1.329 H3 7L2 58 7L2 H4 H4 H 0 1 N N N -77.654 -64.711 17.019 6.320 -0.273 -1.645 H4 7L2 59 7L2 H5 H5 H 0 1 N N N -81.504 -64.406 16.854 6.477 -1.912 1.765 H5 7L2 60 7L2 H6 H6 H 0 1 N N N -80.588 -65.950 18.918 8.512 0.159 0.768 H6 7L2 61 7L2 H7 H7 H 0 1 N N N -82.127 -64.567 20.057 9.663 -0.743 2.656 H7 7L2 62 7L2 H8 H8 H 0 1 N N N -78.615 -64.662 19.345 7.789 1.653 2.433 H8 7L2 63 7L2 H9 H9 H 0 1 N N N -79.861 -64.692 21.321 8.284 0.113 4.219 H9 7L2 64 7L2 H10 H10 H 0 1 N N N -80.222 -62.104 19.072 5.191 0.384 2.841 H10 7L2 65 7L2 H11 H11 H 0 1 N N N -77.882 -61.820 19.651 5.684 2.831 2.479 H11 7L2 66 7L2 H12 H12 H 0 1 N N N -78.083 -61.391 17.919 6.096 2.457 0.788 H12 7L2 67 7L2 H13 H13 H 0 1 N N N -74.379 -63.708 16.839 2.909 4.320 2.821 H13 7L2 68 7L2 H14 H14 H 0 1 N N N -71.792 -60.992 19.221 -0.101 5.614 1.525 H14 7L2 69 7L2 H15 H15 H 0 1 N N N -73.561 -65.032 24.100 -3.030 4.226 0.430 H15 7L2 70 7L2 H16 H16 H 0 1 N N N -74.621 -67.070 21.296 -4.803 2.446 -1.501 H16 7L2 71 7L2 H17 H17 H 0 1 N N N -74.144 -65.818 20.100 -3.963 1.944 -2.989 H17 7L2 72 7L2 H18 H18 H 0 1 N N N -76.570 -65.730 19.338 -3.783 -0.391 -2.008 H18 7L2 73 7L2 H19 H19 H 0 1 N N N -77.271 -66.973 21.642 -6.374 0.983 -2.769 H19 7L2 74 7L2 H20 H20 H 0 1 N N N -80.172 -69.902 18.727 -5.189 -3.388 -4.031 H20 7L2 75 7L2 H21 H21 H 0 1 N N N -80.429 -68.154 18.403 -6.871 -3.733 -4.502 H21 7L2 76 7L2 H22 H22 H 0 1 N N N -78.916 -68.955 17.858 -5.865 -2.668 -5.513 H22 7L2 77 7L2 H23 H23 H 0 1 N N N -79.535 -68.248 22.048 -7.671 -0.857 -5.294 H23 7L2 78 7L2 H24 H24 H 0 1 N N N -80.783 -67.719 20.869 -8.617 -1.982 -4.291 H24 7L2 79 7L2 H25 H25 H 0 1 N N N -80.549 -69.468 21.206 -8.202 -0.368 -3.668 H25 7L2 80 7L2 H26 H26 H 0 1 N N N -76.271 -69.137 21.504 -7.675 -0.462 -1.335 H26 7L2 81 7L2 H27 H27 H 0 1 N N N -76.447 -69.446 18.590 -5.204 -1.961 -0.423 H27 7L2 82 7L2 H28 H28 H 0 1 N N N -73.147 -67.996 19.263 -6.625 1.010 1.481 H28 7L2 83 7L2 H29 H29 H 0 1 N N N -70.489 -70.758 19.904 -9.184 0.837 3.411 H29 7L2 84 7L2 H30 H30 H 0 1 N N N -70.675 -69.428 18.711 -8.297 -0.095 4.641 H30 7L2 85 7L2 H31 H31 H 0 1 N N N -70.715 -69.069 20.470 -7.530 1.312 3.867 H31 7L2 86 7L2 H32 H32 H 0 1 N N N -76.907 -73.854 20.430 -7.386 -5.958 0.695 H32 7L2 87 7L2 H33 H33 H 0 1 N N N -75.664 -75.033 20.687 -8.340 -6.329 2.027 H33 7L2 88 7L2 H34 H34 H 0 1 N N N -73.379 -74.362 20.595 -9.009 -4.647 3.508 H34 7L2 89 # 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 7L2 O1 C1 DOUB N N 1 7L2 N1 C1 SING N N 2 7L2 N1 C2 DOUB N N 3 7L2 C1 C4 SING N N 4 7L2 N2 C2 SING N N 5 7L2 C2 N3 SING N N 6 7L2 C4 N4 SING Y N 7 7L2 C4 C3 DOUB Y N 8 7L2 N3 C3 SING N N 9 7L2 N4 C5 DOUB Y N 10 7L2 C3 N5 SING Y N 11 7L2 C5 N5 SING Y N 12 7L2 N5 C6 SING N N 13 7L2 O2 C6 SING N N 14 7L2 O2 C9 SING N N 15 7L2 C6 C7 SING N N 16 7L2 O6 P1 DOUB N N 17 7L2 O7 P1 SING N N 18 7L2 P1 O5 SING N N 19 7L2 P1 O8 SING N N 20 7L2 O5 C10 SING N N 21 7L2 C15 C14 SING N N 22 7L2 C10 C9 SING N N 23 7L2 C9 C8 SING N N 24 7L2 C7 O3 SING N N 25 7L2 C7 C8 SING N N 26 7L2 O14 C18 SING N N 27 7L2 O14 C12 SING N N 28 7L2 S1 P2 SING N N 29 7L2 C18 N6 SING N N 30 7L2 C18 C17 SING N N 31 7L2 C8 O4 SING N N 32 7L2 C19 N6 SING Y N 33 7L2 C19 N7 DOUB Y N 34 7L2 N6 C22 SING Y N 35 7L2 C20 N7 SING N N 36 7L2 N7 C21 SING Y N 37 7L2 O8 P2 SING N N 38 7L2 C12 C13 SING N N 39 7L2 C12 C11 SING N N 40 7L2 C22 C21 DOUB Y N 41 7L2 C22 N8 SING N N 42 7L2 O15 C14 SING N N 43 7L2 O15 C13 SING N N 44 7L2 C21 C24 SING N N 45 7L2 C14 O16 SING N N 46 7L2 C14 C16 SING N N 47 7L2 N8 C23 DOUB N N 48 7L2 C24 O17 DOUB N N 49 7L2 C24 N10 SING N N 50 7L2 C23 N10 SING N N 51 7L2 C23 N9 SING N N 52 7L2 O16 C17 SING N N 53 7L2 P2 O10 SING N N 54 7L2 P2 O9 DOUB N N 55 7L2 C17 C13 SING N N 56 7L2 C11 O13 SING N N 57 7L2 O10 P3 SING N N 58 7L2 O13 P3 SING N N 59 7L2 P3 O11 DOUB N N 60 7L2 P3 O12 SING N N 61 7L2 N2 H1 SING N N 62 7L2 N2 H2 SING N N 63 7L2 N3 H3 SING N N 64 7L2 C5 H4 SING N N 65 7L2 C6 H5 SING N N 66 7L2 C7 H6 SING N N 67 7L2 O3 H7 SING N N 68 7L2 C8 H8 SING N N 69 7L2 O4 H9 SING N N 70 7L2 C9 H10 SING N N 71 7L2 C10 H11 SING N N 72 7L2 C10 H12 SING N N 73 7L2 O7 H13 SING N N 74 7L2 S1 H14 SING N N 75 7L2 O12 H15 SING N N 76 7L2 C11 H16 SING N N 77 7L2 C11 H17 SING N N 78 7L2 C12 H18 SING N N 79 7L2 C13 H19 SING N N 80 7L2 C15 H20 SING N N 81 7L2 C15 H21 SING N N 82 7L2 C15 H22 SING N N 83 7L2 C16 H23 SING N N 84 7L2 C16 H24 SING N N 85 7L2 C16 H25 SING N N 86 7L2 C17 H26 SING N N 87 7L2 C18 H27 SING N N 88 7L2 C19 H28 SING N N 89 7L2 C20 H29 SING N N 90 7L2 C20 H30 SING N N 91 7L2 C20 H31 SING N N 92 7L2 N9 H32 SING N N 93 7L2 N9 H33 SING N N 94 7L2 N10 H34 SING N N 95 # 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 7L2 InChI InChI 1.03 ;InChI=1S/C24H33N10O17P3S/c1-24(2)48-14-9(47-21(15(14)49-24)34-7-32(3)11-17(34)29-23(26)31-19(11)38)5-45-53(41,42)51-54(43,55)50-52(39,40)44-4-8-12(35)13(36)20(46-8)33-6-27-10-16(33)28-22(25)30-18(10)37/h6-9,12-15,20-21,35-36H,4-5H2,1-3H3,(H8-,25,26,28,29,30,31,37,38,39,40,41,42,43,55)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-,54+/m1/s1 ; 7L2 InChIKey InChI 1.03 DSKLYZYSTSOTOM-RGGYBXOHSA-O 7L2 SMILES_CANONICAL CACTVS 3.385 "C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@H]6OC(C)(C)O[C@@H]26)c7N=C(N)NC(=O)c17" 7L2 SMILES CACTVS 3.385 "C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH]6OC(C)(C)O[CH]26)c7N=C(N)NC(=O)c17" 7L2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C" 7L2 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(OC2C(OC(C2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)OP(=O)(OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C" # 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 7L2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 7L2 "Create component" 2016-11-08 EBI 7L2 "Initial release" 2017-12-20 RCSB #