SEQ2FUN

BioLiP

PDB CCD ID: A1IKV
Number of entries in BioLiP: 2
Chemical formula: C44 H54 N13 O23 P3 S3
InChI: InChI=1S/C44H54N13O23P3S3/c1-17-4-54(38(61)51-29(17)45)34-21-25(59)42(75-34,9-67-21)12-71-81(64,84)80-28-24-37(57-16-50-20-31(47)48-15-49-32(20)57)77-44(28,11-70-24)14-73-83(66,86)79-27-23-36(55-5-18(2)30(46)52-39(55)62)76-43(27,10-69-23)13-72-82(65,85)78-26-22-35(74-41(26,7-58)8-68-22)56-6-19(3)33(60)53-40(56)63/h4-6,15-16,21-28,34-37,58-59H,7-14H2,1-3H3,(H,64,84)(H,65,85)(H,66,86)(H2,45,51,61)(H2,46,52,62)(H2,47,48,49)(H,53,60,63)/t21?,22-,23+,24-,25-,26-,27+,28?,34?,35-,36+,37?,41-,42+,43+,44+,81+,82+,83+/m0/s1
InChIKey: NZVZIQVDJJVXQQ-SSOWSIFGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](S)(=O)O[CH]4[CH]5OC[C]4(CO[P](S)(=O)O[CH]6[CH]7OC[C]6(CO[P](S)(=O)O[CH]8[CH]9OC[C]8(CO)O[CH]9N%10C=C(C)C(=O)NC%10=O)O[CH]7N%11C=C(C)C(=NC%11=O)N)O[CH]5n%12cnc%13c(N)ncnc%12%13)C(=O)N=C1N
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)CO)OP(=O)(OCC45COC(C4OP(=O)(OCC67COC(C6OP(=O)(OCC89COC(C8O)C(O9)N1C=C(C(=NC1=O)N)C)S)C(O7)n1cnc2c1ncnc2N)S)C(O5)N1C=C(C(=NC1=O)N)C)S
CACTVS 3.385CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P@](S)(=O)O[C@H]4[C@H]5OC[C@]4(CO[P@](S)(=O)O[C@H]6[C@H]7OC[C@]6(CO[P@](S)(=O)O[C@H]8[C@H]9OC[C@]8(CO)O[C@H]9N%10C=C(C)C(=O)NC%10=O)O[C@H]7N%11C=C(C)C(=NC%11=O)N)O[C@H]5n%12cnc%13c(N)ncnc%12%13)C(=O)N=C1N
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O[P@@](=O)(OC[C@]45CO[C@H]([C@@H]4O[P@@](=O)(OC[C@]67CO[C@H]([C@@H]6O[P@@](=O)(OC[C@]89CO[C@H]([C@@H]8O)[C@@H](O9)N1C=C(C(=NC1=O)N)C)S)[C@@H](O7)n1cnc2c1ncnc2N)S)[C@@H](O5)N1C=C(C(=NC1=O)N)C)S
Name:1-[(1~{S},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).