data_JB6 # _chem_comp.id JB6 _chem_comp.name "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N10 O13 P2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-30 _chem_comp.pdbx_modified_date 2016-02-26 _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 796.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JB6 _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 4ZKL _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 JB6 N46 N1 N 0 1 N N N 36.371 -8.123 16.730 -11.854 4.755 2.735 N46 JB6 1 JB6 C43 C1 C 0 1 Y N N 36.322 -7.767 18.034 -11.960 3.648 1.911 C43 JB6 2 JB6 N44 N2 N 0 1 Y N N 37.454 -7.679 18.772 -13.148 3.126 1.624 N44 JB6 3 JB6 C47 C2 C 0 1 Y N N 37.390 -7.329 20.064 -13.259 2.070 0.839 C47 JB6 4 JB6 N41 N3 N 0 1 Y N N 36.212 -7.052 20.644 -12.215 1.478 0.299 N41 JB6 5 JB6 C38 C3 C 0 1 Y N N 35.053 -7.134 19.939 -10.986 1.929 0.530 C38 JB6 6 JB6 C39 C4 C 0 1 Y N N 35.095 -7.489 18.612 -10.816 3.054 1.354 C39 JB6 7 JB6 N40 N4 N 0 1 Y N N 33.823 -7.480 18.154 -9.486 3.305 1.416 N40 JB6 8 JB6 C37 C5 C 0 1 Y N N 33.010 -7.127 19.180 -8.845 2.431 0.696 C37 JB6 9 JB6 N36 N5 N 0 1 Y N N 33.771 -6.921 20.259 -9.727 1.555 0.135 N36 JB6 10 JB6 C32 C6 C 0 1 N N R 33.345 -6.495 21.611 -9.391 0.430 -0.742 C32 JB6 11 JB6 O33 O1 O 0 1 N N N 32.691 -7.502 22.379 -8.033 -0.001 -0.509 O33 JB6 12 JB6 C31 C7 C 0 1 N N R 32.377 -5.319 21.599 -9.417 0.875 -2.221 C31 JB6 13 JB6 O35 O2 O 0 1 N N N 33.072 -4.078 21.408 -10.656 0.512 -2.832 O35 JB6 14 JB6 C30 C8 C 0 1 N N S 31.668 -5.424 22.947 -8.247 0.099 -2.866 C30 JB6 15 JB6 O34 O3 O 0 1 N N N 32.124 -4.445 23.895 -8.729 -0.768 -3.896 O34 JB6 16 JB6 C29 C9 C 0 1 N N R 31.961 -6.844 23.428 -7.654 -0.723 -1.701 C29 JB6 17 JB6 C28 C10 C 0 1 N N N 30.705 -7.627 23.777 -6.130 -0.792 -1.819 C28 JB6 18 JB6 C4 C11 C 0 1 N N N 30.207 -8.384 22.560 -5.568 -1.648 -0.682 C4 JB6 19 JB6 O10 O4 O 0 1 N N N 29.952 -7.462 21.501 -4.145 -1.713 -0.793 O10 JB6 20 JB6 P6 P1 P 0 1 N N R 28.472 -6.864 21.380 -3.221 -2.532 0.240 P6 JB6 21 JB6 S8 S1 S 0 1 N N N 27.696 -6.539 23.284 -3.652 -4.602 0.086 S8 JB6 22 JB6 O9 O5 O 0 1 N N N 27.703 -7.823 20.575 -3.497 -2.072 1.620 O9 JB6 23 JB6 O4 O6 O 0 1 N N N 28.593 -5.484 20.561 -1.670 -2.279 -0.110 O4 JB6 24 JB6 C2 C12 C 0 1 N N N 28.336 -5.511 19.163 -0.599 -2.785 0.690 C2 JB6 25 JB6 C1 C13 C 0 1 N N S 29.428 -6.333 18.496 0.738 -2.363 0.078 C1 JB6 26 JB6 O1 O7 O 0 1 N N N 30.111 -5.508 17.548 0.894 -2.985 -1.200 O1 JB6 27 JB6 C3 C14 C 0 1 N N N 28.846 -7.562 17.806 1.880 -2.797 0.998 C3 JB6 28 JB6 O5 O8 O 0 1 N N N 28.195 -7.213 16.590 3.119 -2.303 0.486 O5 JB6 29 JB6 P7 P2 P 0 1 N N S 26.664 -6.711 16.661 4.535 -2.571 1.205 P7 JB6 30 JB6 S13 S2 S 0 1 N N N 25.294 -8.259 16.434 4.560 -1.611 3.095 S13 JB6 31 JB6 O12 O9 O 0 1 N N N 26.502 -6.014 17.953 4.727 -4.027 1.388 O12 JB6 32 JB6 O14 O10 O 0 1 N N N 26.491 -5.650 15.470 5.721 -1.984 0.289 O14 JB6 33 JB6 C5 C15 C 0 1 N N N 25.408 -5.733 14.550 7.105 -2.156 0.603 C5 JB6 34 JB6 C6 C16 C 0 1 N N R 25.917 -6.113 13.150 7.960 -1.478 -0.470 C6 JB6 35 JB6 O11 O11 O 0 1 N N N 27.146 -5.437 12.792 7.773 -0.054 -0.415 O11 JB6 36 JB6 C7 C17 C 0 1 N N S 26.186 -7.613 13.062 9.452 -1.758 -0.205 C7 JB6 37 JB6 O15 O12 O 0 1 N N N 25.577 -8.148 11.877 10.035 -2.449 -1.312 O15 JB6 38 JB6 C8 C18 C 0 1 N N R 27.701 -7.714 13.028 10.080 -0.351 -0.049 C8 JB6 39 JB6 O17 O13 O 0 1 N N N 28.144 -8.875 12.320 11.348 -0.284 -0.705 O17 JB6 40 JB6 C9 C19 C 0 1 N N R 28.137 -6.396 12.379 9.036 0.551 -0.764 C9 JB6 41 JB6 N18 N6 N 0 1 Y N N 29.529 -6.049 12.778 9.107 1.925 -0.261 N18 JB6 42 JB6 C19 C20 C 0 1 Y N N 29.978 -5.910 14.034 8.397 2.440 0.783 C19 JB6 43 JB6 N22 N7 N 0 1 Y N N 31.295 -5.620 13.988 8.707 3.691 0.957 N22 JB6 44 JB6 C21 C21 C 0 1 Y N N 31.668 -5.590 12.691 9.633 4.059 0.040 C21 JB6 45 JB6 C20 C22 C 0 1 Y N N 30.550 -5.864 11.934 9.905 2.929 -0.750 C20 JB6 46 JB6 N25 N8 N 0 1 Y N N 30.666 -5.899 10.584 10.792 3.027 -1.735 N25 JB6 47 JB6 C26 C23 C 0 1 Y N N 31.845 -5.658 9.981 11.410 4.165 -1.971 C26 JB6 48 JB6 N24 N9 N 0 1 Y N N 32.947 -5.381 10.700 11.187 5.253 -1.256 N24 JB6 49 JB6 C23 C24 C 0 1 Y N N 32.879 -5.346 12.049 10.321 5.250 -0.249 C23 JB6 50 JB6 N27 N10 N 0 1 N N N 33.981 -5.073 12.780 10.094 6.396 0.494 N27 JB6 51 JB6 H1 H1 H 0 1 N N N 37.321 -8.287 16.464 -10.982 5.130 2.934 H1 JB6 52 JB6 H2 H2 H 0 1 N N N 35.837 -8.957 16.592 -12.652 5.159 3.110 H2 JB6 53 JB6 H3 H3 H 0 1 N N N 38.298 -7.269 20.646 -14.244 1.678 0.632 H3 JB6 54 JB6 H4 H4 H 0 1 N N N 31.935 -7.029 19.133 -7.774 2.398 0.569 H4 JB6 55 JB6 H5 H5 H 0 1 N N N 34.243 -6.171 22.157 -10.085 -0.396 -0.580 H5 JB6 56 JB6 H6 H6 H 0 1 N N N 31.641 -5.470 20.796 -9.251 1.949 -2.299 H6 JB6 57 JB6 H7 H7 H 0 1 N N N 32.448 -3.362 21.404 -10.726 0.768 -3.762 H7 JB6 58 JB6 H8 H8 H 0 1 N N N 30.585 -5.319 22.788 -7.503 0.789 -3.264 H8 JB6 59 JB6 H9 H9 H 0 1 N N N 31.654 -4.553 24.713 -9.165 -0.307 -4.625 H9 JB6 60 JB6 H10 H10 H 0 1 N N N 32.590 -6.780 24.328 -8.080 -1.727 -1.688 H10 JB6 61 JB6 H11 H11 H 0 1 N N N 29.924 -6.930 24.116 -5.860 -1.238 -2.777 H11 JB6 62 JB6 H12 H12 H 0 1 N N N 30.934 -8.342 24.581 -5.714 0.213 -1.757 H12 JB6 63 JB6 H13 H13 H 0 1 N N N 29.279 -8.917 22.814 -5.838 -1.203 0.275 H13 JB6 64 JB6 H14 H14 H 0 1 N N N 30.971 -9.108 22.240 -5.983 -2.654 -0.745 H14 JB6 65 JB6 H15 H15 H 0 1 N N N 26.655 -7.317 23.288 -3.360 -4.876 -1.198 H15 JB6 66 JB6 H16 H16 H 0 1 N N N 28.344 -4.486 18.763 -0.679 -2.383 1.700 H16 JB6 67 JB6 H17 H17 H 0 1 N N N 27.355 -5.971 18.973 -0.655 -3.873 0.726 H17 JB6 68 JB6 H18 H18 H 0 1 N N N 30.133 -6.670 19.270 0.758 -1.280 -0.041 H18 JB6 69 JB6 H19 H19 H 0 1 N N N 30.469 -4.747 17.990 0.885 -3.951 -1.171 H19 JB6 70 JB6 H20 H20 H 0 1 N N N 28.118 -8.039 18.478 1.714 -2.395 1.998 H20 JB6 71 JB6 H21 H21 H 0 1 N N N 29.660 -8.269 17.587 1.915 -3.885 1.046 H21 JB6 72 JB6 H22 H22 H 0 1 N N N 24.627 -8.195 17.548 4.378 -0.316 2.780 H22 JB6 73 JB6 H23 H23 H 0 1 N N N 24.902 -4.758 14.498 7.316 -1.708 1.573 H23 JB6 74 JB6 H24 H24 H 0 1 N N N 24.697 -6.498 14.896 7.340 -3.220 0.635 H24 JB6 75 JB6 H25 H25 H 0 1 N N N 25.135 -5.859 12.420 7.682 -1.850 -1.456 H25 JB6 76 JB6 H26 H26 H 0 1 N N N 25.800 -8.112 13.963 9.575 -2.334 0.711 H26 JB6 77 JB6 H27 H27 H 0 1 N N N 24.633 -8.065 11.940 10.974 -2.651 -1.199 H27 JB6 78 JB6 H28 H28 H 0 1 N N N 28.077 -7.738 14.061 10.172 -0.081 1.002 H28 JB6 79 JB6 H29 H29 H 0 1 N N N 27.843 -9.655 12.771 12.007 -0.897 -0.350 H29 JB6 80 JB6 H30 H30 H 0 1 N N N 28.099 -6.518 11.286 9.186 0.531 -1.844 H30 JB6 81 JB6 H31 H31 H 0 1 N N N 29.385 -6.013 14.931 7.683 1.890 1.377 H31 JB6 82 JB6 H32 H32 H 0 1 N N N 31.907 -5.688 8.903 12.125 4.211 -2.779 H32 JB6 83 JB6 H33 H33 H 0 1 N N N 34.758 -4.922 12.169 10.571 7.214 0.281 H33 JB6 84 JB6 H34 H34 H 0 1 N N N 33.823 -4.251 13.327 9.459 6.381 1.227 H34 JB6 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 JB6 C26 N25 DOUB Y N 1 JB6 C26 N24 SING Y N 2 JB6 N25 C20 SING Y N 3 JB6 N24 C23 DOUB Y N 4 JB6 O15 C7 SING N N 5 JB6 C20 C21 DOUB Y N 6 JB6 C20 N18 SING Y N 7 JB6 C23 C21 SING Y N 8 JB6 C23 N27 SING N N 9 JB6 O17 C8 SING N N 10 JB6 C9 N18 SING N N 11 JB6 C9 O11 SING N N 12 JB6 C9 C8 SING N N 13 JB6 C21 N22 SING Y N 14 JB6 N18 C19 SING Y N 15 JB6 O11 C6 SING N N 16 JB6 C8 C7 SING N N 17 JB6 C7 C6 SING N N 18 JB6 C6 C5 SING N N 19 JB6 N22 C19 DOUB Y N 20 JB6 C5 O14 SING N N 21 JB6 O14 P7 SING N N 22 JB6 S13 P7 SING N N 23 JB6 O5 P7 SING N N 24 JB6 O5 C3 SING N N 25 JB6 P7 O12 DOUB N N 26 JB6 N46 C43 SING N N 27 JB6 O1 C1 SING N N 28 JB6 C3 C1 SING N N 29 JB6 C43 C39 DOUB Y N 30 JB6 C43 N44 SING Y N 31 JB6 N40 C39 SING Y N 32 JB6 N40 C37 DOUB Y N 33 JB6 C1 C2 SING N N 34 JB6 C39 C38 SING Y N 35 JB6 N44 C47 DOUB Y N 36 JB6 C2 O4 SING N N 37 JB6 C37 N36 SING Y N 38 JB6 C38 N36 SING Y N 39 JB6 C38 N41 DOUB Y N 40 JB6 C47 N41 SING Y N 41 JB6 N36 C32 SING N N 42 JB6 O4 P6 SING N N 43 JB6 O9 P6 DOUB N N 44 JB6 P6 O10 SING N N 45 JB6 P6 S8 SING N N 46 JB6 O35 C31 SING N N 47 JB6 O10 C4 SING N N 48 JB6 C31 C32 SING N N 49 JB6 C31 C30 SING N N 50 JB6 C32 O33 SING N N 51 JB6 O33 C29 SING N N 52 JB6 C4 C28 SING N N 53 JB6 C30 C29 SING N N 54 JB6 C30 O34 SING N N 55 JB6 C29 C28 SING N N 56 JB6 N46 H1 SING N N 57 JB6 N46 H2 SING N N 58 JB6 C47 H3 SING N N 59 JB6 C37 H4 SING N N 60 JB6 C32 H5 SING N N 61 JB6 C31 H6 SING N N 62 JB6 O35 H7 SING N N 63 JB6 C30 H8 SING N N 64 JB6 O34 H9 SING N N 65 JB6 C29 H10 SING N N 66 JB6 C28 H11 SING N N 67 JB6 C28 H12 SING N N 68 JB6 C4 H13 SING N N 69 JB6 C4 H14 SING N N 70 JB6 S8 H15 SING N N 71 JB6 C2 H16 SING N N 72 JB6 C2 H17 SING N N 73 JB6 C1 H18 SING N N 74 JB6 O1 H19 SING N N 75 JB6 C3 H20 SING N N 76 JB6 C3 H21 SING N N 77 JB6 S13 H22 SING N N 78 JB6 C5 H23 SING N N 79 JB6 C5 H24 SING N N 80 JB6 C6 H25 SING N N 81 JB6 C7 H26 SING N N 82 JB6 O15 H27 SING N N 83 JB6 C8 H28 SING N N 84 JB6 O17 H29 SING N N 85 JB6 C9 H30 SING N N 86 JB6 C19 H31 SING N N 87 JB6 C26 H32 SING N N 88 JB6 N27 H33 SING N N 89 JB6 N27 H34 SING N N 90 # 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 JB6 InChI InChI 1.03 ;InChI=1S/C24H34N10O13P2S2/c25-19-13-21(29-6-27-19)33(8-31-13)23-17(38)15(36)11(46-23)1-2-42-48(40,50)43-3-10(35)4-44-49(41,51)45-5-12-16(37)18(39)24(47-12)34-9-32-14-20(26)28-7-30-22(14)34/h6-12,15-18,23-24,35-39H,1-5H2,(H,40,50)(H,41,51)(H2,25,27,29)(H2,26,28,30)/t10-,11+,12+,15+,16+,17+,18+,23+,24+,48+,49-/m0/s1 ; JB6 InChIKey InChI 1.03 OABPMBSLNAAXBR-CZUYOEIMSA-N JB6 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O" JB6 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC[CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O" JB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N" JB6 SMILES "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)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 JB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JB6 "Create component" 2015-04-30 EBI JB6 "Initial release" 2016-03-02 RCSB #