data_B7X # _chem_comp.id B7X _chem_comp.name "(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-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H40 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 2019-01-21 _chem_comp.pdbx_modified_date 2019-09-06 _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 895.617 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7X _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 6J1N _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 B7X C2 C1 C 0 1 Y N N -45.185 -0.579 -15.917 7.891 6.040 -2.905 C2 B7X 1 B7X C4 C2 C 0 1 Y N N -43.858 -1.721 -17.429 6.484 4.652 -1.732 C4 B7X 2 B7X C5 C3 C 0 1 Y N N -43.203 -2.266 -16.424 5.450 5.590 -1.883 C5 B7X 3 B7X C6 C4 C 0 1 Y N N -43.529 -1.980 -15.168 5.728 6.778 -2.582 C6 B7X 4 B7X C8 C5 C 0 1 Y N N -42.381 -2.993 -18.247 4.646 3.919 -0.759 C8 B7X 5 B7X "C1'" C6 C 0 1 N N R -43.749 -1.836 -19.940 6.646 2.387 -0.614 "C1'" B7X 6 B7X "C2'" C7 C 0 1 N N R -42.579 -1.200 -20.686 7.366 2.594 0.743 "C2'" B7X 7 B7X "C3'" C8 C 0 1 N N S -42.784 -1.692 -22.109 7.463 1.147 1.283 "C3'" B7X 8 B7X "C4'" C9 C 0 1 N N R -43.269 -3.100 -21.856 6.372 0.381 0.511 "C4'" B7X 9 B7X "C5'" C10 C 0 1 N N N -42.174 -4.194 -21.795 5.373 -0.234 1.493 "C5'" B7X 10 B7X CAZ C11 C 0 1 N N N -36.929 -4.718 -18.651 -0.350 -5.110 -1.136 CAZ B7X 11 B7X CBA C12 C 0 1 N N N -38.135 -4.205 -17.893 -0.794 -5.057 -2.599 CBA B7X 12 B7X CBB C13 C 0 1 N N R -37.813 -4.194 -16.399 -1.923 -6.064 -2.826 CBB B7X 13 B7X CBC C14 C 0 1 N N N -39.320 -5.090 -18.227 -1.293 -3.648 -2.930 CBC B7X 14 B7X CBD C15 C 0 1 N N N -38.472 -2.795 -18.304 0.389 -5.405 -3.504 CBD B7X 15 B7X CBE C16 C 0 1 N N N -39.024 -4.289 -15.519 -3.033 -5.806 -1.840 CBE B7X 16 B7X CBI C17 C 0 1 N N N -40.750 -5.959 -14.763 -4.787 -4.384 -0.922 CBI B7X 17 B7X CBJ C18 C 0 1 N N N -40.565 -7.412 -14.249 -5.478 -3.063 -1.265 CBJ B7X 18 B7X CBK C19 C 0 1 N N N -40.519 -7.493 -12.730 -6.520 -2.755 -0.222 CBK B7X 19 B7X CBN C20 C 0 1 N N N -41.389 -8.432 -10.691 -8.274 -1.334 0.696 CBN B7X 20 B7X CBO C21 C 0 1 N N N -42.396 -9.513 -10.275 -8.965 -0.013 0.353 CBO B7X 21 B7X CBW C22 C 0 1 N N N -42.446 -11.258 -7.978 -10.818 1.840 0.998 CBW B7X 22 B7X CBX C23 C 0 1 N N N -43.599 -11.700 -7.084 -11.919 2.564 1.730 CBX B7X 23 B7X CBZ C24 C 0 1 N N N -45.943 -12.543 -5.184 -13.487 5.932 0.608 CBZ B7X 24 B7X CCC C25 C 0 1 N N N -43.632 -11.288 -5.612 -12.262 3.832 0.993 CCC B7X 25 B7X CCD C26 C 0 1 N N N -44.904 -11.483 -4.773 -13.340 4.743 1.522 CCD B7X 26 B7X N1 N1 N 0 1 Y N N -44.498 -1.146 -14.896 6.950 6.952 -3.072 N1 B7X 27 B7X N3 N2 N 0 1 Y N N -44.850 -0.881 -17.197 7.677 4.916 -2.255 N3 B7X 28 B7X N6 N3 N 0 1 N N N -42.849 -2.563 -14.202 4.748 7.739 -2.762 N6 B7X 29 B7X N7 N4 N 0 1 Y N N -42.288 -3.052 -16.943 4.356 5.081 -1.267 N7 B7X 30 B7X N9 N5 N 0 1 Y N N -43.358 -2.178 -18.553 5.948 3.609 -1.020 N9 B7X 31 B7X NBH N6 N 0 1 N N N -39.573 -5.516 -15.544 -3.773 -4.683 -1.937 NBH B7X 32 B7X NBL N7 N 0 1 N N N -41.365 -8.275 -12.146 -7.260 -1.633 -0.319 NBL B7X 33 B7X "O2'" O1 O 0 1 N N N -42.582 0.214 -20.536 8.666 3.155 0.550 "O2'" B7X 34 B7X "O3'" O2 O 0 1 N N N -43.835 -1.009 -22.796 8.752 0.593 1.009 "O3'" B7X 35 B7X "O4'" O3 O 0 1 N N N -43.909 -3.069 -20.553 5.702 1.329 -0.340 "O4'" B7X 36 B7X "O5'" O4 O 0 1 N N N -41.039 -3.955 -22.602 4.433 -1.037 0.777 "O5'" B7X 37 B7X OAS O5 O 0 1 N N N -38.463 -3.411 -22.853 3.792 -2.714 2.552 OAS B7X 38 B7X OAT O6 O 0 1 N N N -39.736 -3.057 -20.672 2.209 -0.788 2.157 OAT B7X 39 B7X OAU O7 O 0 1 N N N -39.242 -5.524 -21.484 2.459 -2.734 0.408 OAU B7X 40 B7X OAV O8 O 0 1 N N N -37.231 -4.806 -20.030 0.704 -4.169 -0.924 OAV B7X 41 B7X OAX O9 O 0 1 N N N -36.970 -6.627 -21.733 0.388 -3.646 1.525 OAX B7X 42 B7X OAY O10 O 0 1 N N N -38.216 -7.064 -19.692 2.197 -5.300 0.922 OAY B7X 43 B7X OBF O11 O 0 1 N N N -37.059 -3.032 -16.014 -1.423 -7.390 -2.643 OBF B7X 44 B7X OBG O12 O 0 1 N N N -39.385 -3.325 -14.862 -3.260 -6.608 -0.959 OBG B7X 45 B7X OBM O13 O 0 1 N N N -39.720 -6.853 -12.100 -6.694 -3.518 0.706 OBM B7X 46 B7X OBS O14 O 0 1 N N N -42.209 -0.157 -24.536 9.003 -1.331 2.783 OBS B7X 47 B7X OBU O15 O 0 1 N N N -44.545 0.667 -24.401 11.120 -0.434 1.508 OBU B7X 48 B7X OBV O16 O 0 1 N N N -44.104 -1.654 -25.322 9.915 0.983 3.214 OBV B7X 49 B7X OBY O17 O 0 1 N N N -41.606 -12.063 -8.308 -10.358 2.308 -0.022 OBY B7X 50 B7X OCA O18 O 0 1 N N N -46.457 -12.550 -6.278 -12.788 6.030 -0.373 OCA B7X 51 B7X OCB O19 O 0 1 N N N -46.260 -13.332 -4.354 -14.394 6.882 0.883 OCB B7X 52 B7X OCE O20 O 0 1 N N N -42.670 -10.799 -5.099 -11.674 4.119 -0.022 OCE B7X 53 B7X PAR P1 P 0 1 N N N -39.619 -3.930 -21.847 3.236 -1.837 1.497 PAR B7X 54 B7X PAW P2 P 0 1 N N N -37.904 -6.050 -20.793 1.414 -3.955 0.505 PAW B7X 55 B7X PBT P3 P 0 1 N N N -43.705 -0.644 -24.345 9.702 -0.025 2.152 PBT B7X 56 B7X SBP S1 S 0 1 N N N -42.500 -9.637 -8.478 -10.217 0.357 1.607 SBP B7X 57 B7X H1 H1 H 0 1 N N N -45.993 0.108 -15.714 8.871 6.222 -3.321 H1 B7X 58 B7X H2 H2 H 0 1 N N N -41.758 -3.526 -18.950 3.958 3.291 -0.213 H2 B7X 59 B7X H3 H3 H 0 1 N N N -44.646 -1.200 -19.976 7.356 2.079 -1.382 H3 B7X 60 B7X H4 H4 H 0 1 N N N -41.640 -1.621 -20.296 6.770 3.219 1.408 H4 B7X 61 B7X H5 H5 H 0 1 N N N -41.839 -1.689 -22.671 7.259 1.127 2.353 H5 B7X 62 B7X H6 H6 H 0 1 N N N -44.001 -3.376 -22.629 6.827 -0.403 -0.095 H6 B7X 63 B7X H7 H7 H 0 1 N N N -42.625 -5.145 -22.115 5.907 -0.855 2.213 H7 B7X 64 B7X H8 H8 H 0 1 N N N -41.837 -4.281 -20.751 4.845 0.561 2.020 H8 B7X 65 B7X H9 H9 H 0 1 N N N -36.657 -5.714 -18.273 -1.194 -4.862 -0.491 H9 B7X 66 B7X H10 H10 H 0 1 N N N -36.085 -4.027 -18.505 0.005 -6.113 -0.900 H10 B7X 67 B7X H11 H11 H 0 1 N N N -37.195 -5.082 -16.199 -2.307 -5.957 -3.841 H11 B7X 68 B7X H12 H12 H 0 1 N N N -40.209 -4.734 -17.685 -0.461 -2.947 -2.878 H12 B7X 69 B7X H13 H13 H 0 1 N N N -39.511 -5.053 -19.310 -1.713 -3.639 -3.936 H13 B7X 70 B7X H14 H14 H 0 1 N N N -39.100 -6.126 -17.929 -2.060 -3.357 -2.213 H14 B7X 71 B7X H15 H15 H 0 1 N N N -39.350 -2.448 -17.739 0.692 -6.436 -3.325 H15 B7X 72 B7X H16 H16 H 0 1 N N N -37.616 -2.137 -18.092 0.095 -5.288 -4.547 H16 B7X 73 B7X H17 H17 H 0 1 N N N -38.696 -2.771 -19.381 1.223 -4.738 -3.284 H17 B7X 74 B7X H18 H18 H 0 1 N N N -40.883 -5.288 -13.902 -4.310 -4.302 0.055 H18 B7X 75 B7X H19 H19 H 0 1 N N N -41.643 -5.916 -15.404 -5.525 -5.185 -0.899 H19 B7X 76 B7X H20 H20 H 0 1 N N N -41.406 -8.023 -14.609 -4.739 -2.262 -1.288 H20 B7X 77 B7X H21 H21 H 0 1 N N N -39.622 -7.811 -14.652 -5.955 -3.145 -2.242 H21 B7X 78 B7X H22 H22 H 0 1 N N N -40.386 -8.720 -10.343 -7.797 -1.252 1.673 H22 B7X 79 B7X H23 H23 H 0 1 N N N -41.676 -7.475 -10.230 -9.012 -2.135 0.719 H23 B7X 80 B7X H24 H24 H 0 1 N N N -43.387 -9.256 -10.676 -8.226 0.788 0.330 H24 B7X 81 B7X H25 H25 H 0 1 N N N -42.075 -10.482 -10.685 -9.442 -0.095 -0.624 H25 B7X 82 B7X H26 H26 H 0 1 N N N -44.521 -11.313 -7.542 -12.800 1.925 1.785 H26 B7X 83 B7X H27 H27 H 0 1 N N N -43.613 -12.800 -7.105 -11.585 2.809 2.738 H27 B7X 84 B7X H28 H28 H 0 1 N N N -44.576 -11.738 -3.754 -13.069 5.084 2.521 H28 B7X 85 B7X H29 H29 H 0 1 N N N -45.426 -10.515 -4.759 -14.284 4.201 1.568 H29 B7X 86 B7X H30 H30 H 0 1 N N N -43.200 -2.259 -13.316 3.858 7.597 -2.405 H30 B7X 87 B7X H31 H31 H 0 1 N N N -42.948 -3.555 -14.277 4.953 8.554 -3.246 H31 B7X 88 B7X H32 H32 H 0 1 N N N -39.147 -6.192 -16.146 -3.635 -4.074 -2.678 H32 B7X 89 B7X H33 H33 H 0 1 N N N -42.020 -8.786 -12.702 -7.122 -1.023 -1.060 H33 B7X 90 B7X H34 H34 H 0 1 N N N -42.449 0.436 -19.622 8.661 4.026 0.130 H34 B7X 91 B7X H35 H35 H 0 1 N N N -39.102 -2.352 -20.736 1.805 -0.180 1.522 H35 B7X 92 B7X H36 H36 H 0 1 N N N -37.731 -7.865 -19.852 2.886 -5.563 0.297 H36 B7X 93 B7X H37 H37 H 0 1 N N N -37.551 -2.533 -15.372 -1.065 -7.557 -1.761 H37 B7X 94 B7X H38 H38 H 0 1 N N N -41.818 -0.615 -25.270 8.833 -2.035 2.142 H38 B7X 95 B7X H39 H39 H 0 1 N N N -45.202 0.594 -25.084 11.745 -0.814 2.141 H39 B7X 96 B7X H40 H40 H 0 1 N N N -46.932 -13.906 -4.702 -14.451 7.626 0.268 H40 B7X 97 # # 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 B7X OBV PBT DOUB N N 1 B7X OBS PBT SING N N 2 B7X OBU PBT SING N N 3 B7X PBT "O3'" SING N N 4 B7X OAS PAR DOUB N N 5 B7X "O3'" "C3'" SING N N 6 B7X "O5'" PAR SING N N 7 B7X "O5'" "C5'" SING N N 8 B7X "C3'" "C4'" SING N N 9 B7X "C3'" "C2'" SING N N 10 B7X "C4'" "C5'" SING N N 11 B7X "C4'" "O4'" SING N N 12 B7X PAR OAU SING N N 13 B7X PAR OAT SING N N 14 B7X OAX PAW DOUB N N 15 B7X OAU PAW SING N N 16 B7X PAW OAV SING N N 17 B7X PAW OAY SING N N 18 B7X "C2'" "O2'" SING N N 19 B7X "C2'" "C1'" SING N N 20 B7X "O4'" "C1'" SING N N 21 B7X OAV CAZ SING N N 22 B7X "C1'" N9 SING N N 23 B7X CAZ CBA SING N N 24 B7X N9 C8 SING Y N 25 B7X N9 C4 SING Y N 26 B7X CBD CBA SING N N 27 B7X C8 N7 DOUB Y N 28 B7X CBC CBA SING N N 29 B7X CBA CBB SING N N 30 B7X C4 N3 SING Y N 31 B7X C4 C5 DOUB Y N 32 B7X N3 C2 DOUB Y N 33 B7X N7 C5 SING Y N 34 B7X C5 C6 SING Y N 35 B7X CBB OBF SING N N 36 B7X CBB CBE SING N N 37 B7X C2 N1 SING Y N 38 B7X NBH CBE SING N N 39 B7X NBH CBI SING N N 40 B7X CBE OBG DOUB N N 41 B7X C6 N1 DOUB Y N 42 B7X C6 N6 SING N N 43 B7X CBI CBJ SING N N 44 B7X CBJ CBK SING N N 45 B7X CBK NBL SING N N 46 B7X CBK OBM DOUB N N 47 B7X NBL CBN SING N N 48 B7X CBN CBO SING N N 49 B7X CBO SBP SING N N 50 B7X SBP CBW SING N N 51 B7X OBY CBW DOUB N N 52 B7X CBW CBX SING N N 53 B7X CBX CCC SING N N 54 B7X OCA CBZ DOUB N N 55 B7X CCC OCE DOUB N N 56 B7X CCC CCD SING N N 57 B7X CBZ CCD SING N N 58 B7X CBZ OCB SING N N 59 B7X C2 H1 SING N N 60 B7X C8 H2 SING N N 61 B7X "C1'" H3 SING N N 62 B7X "C2'" H4 SING N N 63 B7X "C3'" H5 SING N N 64 B7X "C4'" H6 SING N N 65 B7X "C5'" H7 SING N N 66 B7X "C5'" H8 SING N N 67 B7X CAZ H9 SING N N 68 B7X CAZ H10 SING N N 69 B7X CBB H11 SING N N 70 B7X CBC H12 SING N N 71 B7X CBC H13 SING N N 72 B7X CBC H14 SING N N 73 B7X CBD H15 SING N N 74 B7X CBD H16 SING N N 75 B7X CBD H17 SING N N 76 B7X CBI H18 SING N N 77 B7X CBI H19 SING N N 78 B7X CBJ H20 SING N N 79 B7X CBJ H21 SING N N 80 B7X CBN H22 SING N N 81 B7X CBN H23 SING N N 82 B7X CBO H24 SING N N 83 B7X CBO H25 SING N N 84 B7X CBX H26 SING N N 85 B7X CBX H27 SING N N 86 B7X CCD H28 SING N N 87 B7X CCD H29 SING N N 88 B7X N6 H30 SING N N 89 B7X N6 H31 SING N N 90 B7X NBH H32 SING N N 91 B7X NBL H33 SING N N 92 B7X "O2'" H34 SING N N 93 B7X OAT H35 SING N N 94 B7X OAY H36 SING N N 95 B7X OBF H37 SING N N 96 B7X OBS H38 SING N N 97 B7X OBU H39 SING N N 98 B7X OCB H40 SING N N 99 # # 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 B7X SMILES ACDLabs 12.01 "c1nc(c2c(n1)n(cn2)C3C(O)C(C(COP(=O)(O)OP(OCC(C(O)C(=O)NCCC(NCCSC(CC(=O)CC(O)=O)=O)=O)(C)C)(=O)O)O3)OP(O)(O)=O)N" B7X InChI InChI 1.03 "InChI=1S/C26H40N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-12,14,19-21,25,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,19-,20-,21+,25-/m1/s1" B7X InChIKey InChI 1.03 OYCNZOVOKFUQPU-CKRMAKSASA-N B7X SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(O)=O" B7X SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(O)=O" B7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)O)O" B7X SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=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 B7X "SYSTEMATIC NAME" ACDLabs 12.01 "(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-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)" B7X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[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]ethylsulfanyl]-3,5-bis(oxidanylidene)pentanoic 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 B7X "Create component" 2019-01-21 PDBJ B7X "Initial release" 2019-09-11 RCSB ##