data_LCV # _chem_comp.id LCV _chem_comp.name "(2~{S})-1-[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]ethoxy]-1-oxidanylidene-propane-2-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H40 N7 O21 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-21 _chem_comp.pdbx_modified_date 2019-04-05 _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 887.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCV _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 6N96 _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 LCV C2 C1 C 0 1 Y N N 26.600 23.210 14.885 -4.869 6.898 1.368 C2 LCV 1 LCV C4 C2 C 0 1 Y N N 24.817 23.106 16.353 -4.726 4.887 0.264 C4 LCV 2 LCV C5 C3 C 0 1 Y N N 25.465 21.996 17.046 -3.793 5.452 -0.621 C5 LCV 3 LCV C6 C4 C 0 1 Y N N 26.759 21.551 16.571 -3.436 6.799 -0.438 C6 LCV 4 LCV N1 N1 N 0 1 Y N N 27.266 22.185 15.500 -3.996 7.473 0.561 N1 LCV 5 LCV O6 O1 O 0 1 N N N 19.037 23.424 21.004 -3.443 -3.504 -0.665 O6 LCV 6 LCV O56 O2 O 0 1 N N N 31.945 12.504 15.380 12.080 4.749 0.518 O56 LCV 7 LCV SS4 S1 S 0 1 N N N 31.380 13.436 16.320 11.508 4.298 -0.702 SS4 LCV 8 LCV OS5 O3 O 0 1 N N N 31.967 13.392 17.645 10.756 5.510 -1.234 OS5 LCV 9 LCV OS4 O4 O 0 1 N N N 29.953 13.251 16.337 12.327 3.889 -1.788 OS4 LCV 10 LCV CS2 C5 C 0 1 N N S 31.748 14.948 15.728 10.214 3.068 -0.381 CS2 LCV 11 LCV CS3 C6 C 0 1 N N N 31.200 14.990 14.327 9.474 2.755 -1.684 CS3 LCV 12 LCV CS1 C7 C 0 1 N N N 31.050 15.984 16.545 10.841 1.808 0.156 CS1 LCV 13 LCV OS1 O5 O 0 1 N N N 31.493 16.460 17.595 12.017 1.594 -0.022 OS1 LCV 14 LCV OPS O6 O 0 1 N N N 29.792 16.415 16.019 10.094 0.922 0.833 OPS LCV 15 LCV CP1 C8 C 0 1 N N N 28.949 17.211 16.861 10.764 -0.270 1.322 CP1 LCV 16 LCV CP2 C9 C 0 1 N N N 28.370 16.333 17.956 9.759 -1.153 2.062 CP2 LCV 17 LCV NP1 N2 N 0 1 N N N 27.347 17.051 18.648 8.746 -1.637 1.120 NP1 LCV 18 LCV CP3 C10 C 0 1 N N N 26.095 16.701 18.514 7.752 -2.438 1.551 CP3 LCV 19 LCV OP1 O7 O 0 1 N N N 25.743 15.799 17.759 7.696 -2.759 2.720 OP1 LCV 20 LCV CP4 C11 C 0 1 N N N 25.105 17.504 19.322 6.711 -2.936 0.582 CP4 LCV 21 LCV CP5 C12 C 0 1 N N N 23.978 17.927 18.407 5.706 -3.820 1.323 CP5 LCV 22 LCV NP2 N3 N 0 1 N N N 23.062 18.859 19.037 4.694 -4.303 0.381 NP2 LCV 23 LCV CP6 C13 C 0 1 N N N 22.146 18.476 19.942 3.699 -5.105 0.812 CP6 LCV 24 LCV OP2 O8 O 0 1 N N N 21.984 17.318 20.332 3.694 -5.501 1.958 OP2 LCV 25 LCV CP7 C14 C 0 1 N N R 21.277 19.594 20.476 2.594 -5.508 -0.130 CP7 LCV 26 LCV OP3 O9 O 0 1 N N N 21.333 20.656 19.548 2.955 -5.155 -1.467 OP3 LCV 27 LCV CPA C15 C 0 1 N N N 21.806 20.267 21.734 1.304 -4.784 0.258 CPA LCV 28 LCV CP9 C16 C 0 1 N N N 23.233 19.948 22.154 0.837 -5.274 1.630 CP9 LCV 29 LCV CP8 C17 C 0 1 N N N 21.316 19.096 22.597 1.561 -3.277 0.316 CP8 LCV 30 LCV CPB C18 C 0 1 N N N 20.892 21.145 22.574 0.222 -5.077 -0.783 CPB LCV 31 LCV O7 O10 O 0 1 N N N 19.553 21.075 22.111 -0.984 -4.401 -0.421 O7 LCV 32 LCV P2 P1 P 0 1 N N N 18.598 22.389 22.117 -2.334 -4.486 -1.294 P2 LCV 33 LCV O21 O11 O 0 1 N N N 17.206 21.911 21.856 -2.046 -4.078 -2.687 O21 LCV 34 LCV O22 O12 O 0 1 N N N 18.815 23.138 23.384 -2.887 -5.998 -1.282 O22 LCV 35 LCV P1 P2 P 0 1 N N N 18.850 23.163 19.436 -4.837 -2.903 -1.200 P1 LCV 36 LCV O11 O13 O 0 1 N N N 18.775 21.717 19.043 -4.699 -2.532 -2.626 O11 LCV 37 LCV O12 O14 O 0 1 N N N 17.581 23.877 19.063 -5.995 -4.010 -1.043 O12 LCV 38 LCV "O5'" O15 O 0 1 N N N 20.092 23.890 18.750 -5.224 -1.597 -0.341 "O5'" LCV 39 LCV "C5'" C19 C 0 1 N N N 20.353 25.281 18.862 -6.354 -0.775 -0.640 "C5'" LCV 40 LCV "C4'" C20 C 0 1 N N R 21.094 25.676 17.585 -6.429 0.374 0.367 "C4'" LCV 41 LCV "O4'" O16 O 0 1 N N N 22.422 25.134 17.708 -5.306 1.253 0.191 "O4'" LCV 42 LCV "C1'" C21 C 0 1 N N R 22.678 24.326 16.571 -5.766 2.590 0.482 "C1'" LCV 43 LCV "C2'" C22 C 0 1 N N R 21.328 23.786 16.116 -7.177 2.634 -0.157 "C2'" LCV 44 LCV "O2'" O17 O 0 1 N N N 21.348 23.324 14.759 -7.998 3.613 0.484 "O2'" LCV 45 LCV "C3'" C23 C 0 1 N N S 20.513 25.049 16.324 -7.704 1.205 0.120 "C3'" LCV 46 LCV "O3'" O18 O 0 1 N N N 20.722 25.899 15.187 -8.540 1.195 1.279 "O3'" LCV 47 LCV P3 P3 P 0 1 N N N 19.622 27.012 14.727 -10.073 0.707 1.250 P3 LCV 48 LCV O31 O19 O 0 1 N N N 20.176 27.406 13.388 -10.145 -0.661 0.691 O31 LCV 49 LCV O32 O20 O 0 1 N N N 19.740 28.147 15.732 -10.665 0.706 2.747 O32 LCV 50 LCV O33 O21 O 0 1 N N N 18.308 26.188 14.716 -10.938 1.708 0.332 O33 LCV 51 LCV N9 N4 N 0 1 Y N N 23.648 23.281 16.961 -4.888 3.585 -0.137 N9 LCV 52 LCV C8 C24 C 0 1 Y N N 23.551 22.412 17.996 -4.082 3.388 -1.219 C8 LCV 53 LCV N7 N5 N 0 1 Y N N 24.666 21.626 18.041 -3.441 4.484 -1.501 N7 LCV 54 LCV N6 N6 N 0 1 N N N 27.434 20.544 17.192 -2.522 7.410 -1.279 N6 LCV 55 LCV N3 N7 N 0 1 Y N N 25.404 23.662 15.282 -5.233 5.640 1.235 N3 LCV 56 LCV H1 H1 H 0 1 N N N 27.065 23.681 14.032 -5.297 7.480 2.171 H1 LCV 57 LCV H2 H2 H 0 1 N N N 32.839 15.088 15.739 9.509 3.464 0.350 H2 LCV 58 LCV H3 H3 H 0 1 N N N 31.413 15.972 13.879 10.179 2.359 -2.415 H3 LCV 59 LCV H4 H4 H 0 1 N N N 31.674 14.201 13.724 8.697 2.015 -1.491 H4 LCV 60 LCV H5 H5 H 0 1 N N N 30.112 14.828 14.354 9.021 3.666 -2.072 H5 LCV 61 LCV H6 H6 H 0 1 N N N 29.539 18.022 17.313 11.182 -0.822 0.480 H6 LCV 62 LCV H7 H7 H 0 1 N N N 28.132 17.641 16.263 11.566 0.018 2.002 H7 LCV 63 LCV H8 H8 H 0 1 N N N 27.942 15.423 17.509 10.278 -2.003 2.505 H8 LCV 64 LCV H9 H9 H 0 1 N N N 29.166 16.055 18.663 9.275 -0.573 2.849 H9 LCV 65 LCV H10 H10 H 0 1 N N N 27.589 17.823 19.236 8.792 -1.381 0.186 H10 LCV 66 LCV H11 H11 H 0 1 N N N 25.600 18.394 19.739 6.191 -2.086 0.140 H11 LCV 67 LCV H12 H12 H 0 1 N N N 24.707 16.888 20.142 7.194 -3.516 -0.204 H12 LCV 68 LCV H13 H13 H 0 1 N N N 23.415 17.031 18.105 6.226 -4.669 1.766 H13 LCV 69 LCV H14 H14 H 0 1 N N N 24.410 18.407 17.516 5.222 -3.240 2.109 H14 LCV 70 LCV H15 H15 H 0 1 N N N 23.115 19.826 18.787 4.739 -4.047 -0.554 H15 LCV 71 LCV H16 H16 H 0 1 N N N 20.248 19.239 20.635 2.440 -6.585 -0.068 H16 LCV 72 LCV H17 H17 H 0 1 N N N 20.457 20.993 19.398 3.109 -4.209 -1.595 H17 LCV 73 LCV H18 H18 H 0 1 N N N 23.478 20.501 23.073 1.572 -4.997 2.385 H18 LCV 74 LCV H19 H19 H 0 1 N N N 23.328 18.868 22.340 -0.123 -4.817 1.872 H19 LCV 75 LCV H20 H20 H 0 1 N N N 23.926 20.244 21.352 0.728 -6.359 1.611 H20 LCV 76 LCV H21 H21 H 0 1 N N N 21.565 19.288 23.651 1.894 -2.928 -0.662 H21 LCV 77 LCV H22 H22 H 0 1 N N N 20.226 18.993 22.490 0.642 -2.762 0.592 H22 LCV 78 LCV H23 H23 H 0 1 N N N 21.806 18.168 22.268 2.332 -3.069 1.058 H23 LCV 79 LCV H24 H24 H 0 1 N N N 20.929 20.806 23.620 0.554 -4.728 -1.761 H24 LCV 80 LCV H25 H25 H 0 1 N N N 21.239 22.187 22.514 0.038 -6.151 -0.824 H25 LCV 81 LCV H26 H26 H 0 1 N N N 17.995 23.202 23.859 -3.096 -6.333 -0.399 H26 LCV 82 LCV H27 H27 H 0 1 N N N 16.982 23.265 18.651 -6.141 -4.301 -0.133 H27 LCV 83 LCV H28 H28 H 0 1 N N N 20.978 25.483 19.744 -6.252 -0.370 -1.647 H28 LCV 84 LCV H29 H29 H 0 1 N N N 19.410 25.841 18.945 -7.264 -1.372 -0.579 H29 LCV 85 LCV H30 H30 H 0 1 N N N 21.117 26.771 17.486 -6.434 -0.022 1.382 H30 LCV 86 LCV H31 H31 H 0 1 N N N 23.106 24.935 15.761 -5.825 2.749 1.559 H31 LCV 87 LCV H32 H32 H 0 1 N N N 20.986 22.998 16.803 -7.113 2.824 -1.228 H32 LCV 88 LCV H33 H33 H 0 1 N N N 21.873 22.534 14.701 -7.708 4.524 0.340 H33 LCV 89 LCV H34 H34 H 0 1 N N N 19.450 24.807 16.466 -8.246 0.823 -0.746 H34 LCV 90 LCV H35 H35 H 0 1 N N N 20.147 28.898 15.316 -11.587 0.422 2.806 H35 LCV 91 LCV H36 H36 H 0 1 N N N 18.031 26.045 13.819 -10.936 2.625 0.640 H36 LCV 92 LCV H37 H37 H 0 1 N N N 22.718 22.351 18.681 -3.990 2.458 -1.761 H37 LCV 93 LCV H38 H38 H 0 1 N N N 28.306 20.390 16.727 -2.120 6.908 -2.005 H38 LCV 94 LCV H39 H39 H 0 1 N N N 27.605 20.795 18.145 -2.284 8.340 -1.143 H39 LCV 95 LCV H40 H40 H 0 1 N N N 31.284 13.246 18.290 11.325 6.261 -1.454 H40 LCV 96 # # 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 LCV O31 P3 DOUB N N 1 LCV CS3 CS2 SING N N 2 LCV O33 P3 SING N N 3 LCV P3 "O3'" SING N N 4 LCV P3 O32 SING N N 5 LCV "O2'" "C2'" SING N N 6 LCV C2 N3 DOUB Y N 7 LCV C2 N1 SING Y N 8 LCV "O3'" "C3'" SING N N 9 LCV N3 C4 SING Y N 10 LCV O56 SS4 DOUB N N 11 LCV N1 C6 DOUB Y N 12 LCV CS2 SS4 SING N N 13 LCV CS2 CS1 SING N N 14 LCV OPS CS1 SING N N 15 LCV OPS CP1 SING N N 16 LCV "C2'" "C3'" SING N N 17 LCV "C2'" "C1'" SING N N 18 LCV SS4 OS4 DOUB N N 19 LCV SS4 OS5 SING N N 20 LCV "C3'" "C4'" SING N N 21 LCV C4 N9 SING Y N 22 LCV C4 C5 DOUB Y N 23 LCV CS1 OS1 DOUB N N 24 LCV C6 C5 SING Y N 25 LCV C6 N6 SING N N 26 LCV "C1'" N9 SING N N 27 LCV "C1'" "O4'" SING N N 28 LCV CP1 CP2 SING N N 29 LCV N9 C8 SING Y N 30 LCV C5 N7 SING Y N 31 LCV "C4'" "O4'" SING N N 32 LCV "C4'" "C5'" SING N N 33 LCV OP1 CP3 DOUB N N 34 LCV CP2 NP1 SING N N 35 LCV C8 N7 DOUB Y N 36 LCV CP5 NP2 SING N N 37 LCV CP5 CP4 SING N N 38 LCV CP3 NP1 SING N N 39 LCV CP3 CP4 SING N N 40 LCV "O5'" "C5'" SING N N 41 LCV "O5'" P1 SING N N 42 LCV NP2 CP6 SING N N 43 LCV O11 P1 DOUB N N 44 LCV O12 P1 SING N N 45 LCV P1 O6 SING N N 46 LCV OP3 CP7 SING N N 47 LCV CP6 OP2 DOUB N N 48 LCV CP6 CP7 SING N N 49 LCV CP7 CPA SING N N 50 LCV O6 P2 SING N N 51 LCV CPA CP9 SING N N 52 LCV CPA CPB SING N N 53 LCV CPA CP8 SING N N 54 LCV O21 P2 DOUB N N 55 LCV O7 P2 SING N N 56 LCV O7 CPB SING N N 57 LCV P2 O22 SING N N 58 LCV C2 H1 SING N N 59 LCV CS2 H2 SING N N 60 LCV CS3 H3 SING N N 61 LCV CS3 H4 SING N N 62 LCV CS3 H5 SING N N 63 LCV CP1 H6 SING N N 64 LCV CP1 H7 SING N N 65 LCV CP2 H8 SING N N 66 LCV CP2 H9 SING N N 67 LCV NP1 H10 SING N N 68 LCV CP4 H11 SING N N 69 LCV CP4 H12 SING N N 70 LCV CP5 H13 SING N N 71 LCV CP5 H14 SING N N 72 LCV NP2 H15 SING N N 73 LCV CP7 H16 SING N N 74 LCV OP3 H17 SING N N 75 LCV CP9 H18 SING N N 76 LCV CP9 H19 SING N N 77 LCV CP9 H20 SING N N 78 LCV CP8 H21 SING N N 79 LCV CP8 H22 SING N N 80 LCV CP8 H23 SING N N 81 LCV CPB H24 SING N N 82 LCV CPB H25 SING N N 83 LCV O22 H26 SING N N 84 LCV O12 H27 SING N N 85 LCV "C5'" H28 SING N N 86 LCV "C5'" H29 SING N N 87 LCV "C4'" H30 SING N N 88 LCV "C1'" H31 SING N N 89 LCV "C2'" H32 SING N N 90 LCV "O2'" H33 SING N N 91 LCV "C3'" H34 SING N N 92 LCV O32 H35 SING N N 93 LCV O33 H36 SING N N 94 LCV C8 H37 SING N N 95 LCV N6 H38 SING N N 96 LCV N6 H39 SING N N 97 LCV OS5 H40 SING N N 98 # # 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 LCV SMILES ACDLabs 12.01 "c3nc2n(C1OC(COP(OP(OCC(C(C(NCCC(NCCOC(C(S(=O)(=O)O)C)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(C1O)OP(O)(=O)O)cnc2c(N)n3" LCV InChI InChI 1.03 "InChI=1S/C24H40N7O21P3S/c1-12(56(44,45)46)23(36)47-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-49-55(42,43)52-54(40,41)48-8-13-17(51-53(37,38)39)16(33)22(50-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13+,16+,17+,18-,22+/m0/s1" LCV InChIKey InChI 1.03 BEMUOEZGNHFKKE-IBNUZSNCSA-N LCV SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(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)[S](O)(=O)=O" LCV SMILES CACTVS 3.385 "C[CH](C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O" LCV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O" LCV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=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 LCV "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5R,9R,20S)-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-trioxo-2,4,6,18-tetraoxa-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)" LCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-[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]ethoxy]-1-oxidanylidene-propane-2-sulfonic 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 LCV "Create component" 2019-02-21 RCSB LCV "Initial release" 2019-04-10 RCSB ##