SEQ2FUN

BioLiP

PDB CCD ID: A1JK2
Number of entries in BioLiP: 1
Chemical formula: C36 H42 N12 O15 P2 S2
InChI: InChI=1S/C36H42N12O15P2S2/c1-17-6-18(2)44-36(43-17)66-14-25(49)45-35-38-10-22(67-35)8-19-4-3-5-21(7-19)58-11-20-9-42-46-48(20)34-30(53)28(51)24(62-34)13-60-65(56,57)63-64(54,55)59-12-23-27(50)29(52)33(61-23)47-16-41-26-31(37)39-15-40-32(26)47/h3-7,9-10,15-16,23-24,27-30,33-34,50-53H,8,11-14H2,1-2H3,(H,54,55)(H,56,57)(H2,37,39,40)(H,38,45,49)/t23-,24-,27-,28-,29-,30-,33-,34+/m1/s1
InChIKey: VWUSCXRJWMSCLR-OBJNIKSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cnnn4C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cnnn4[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)C
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cnnn4[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O)c3)cn2)n1
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cnnn4[C@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O)c3)cn2)n1
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-[5-[[3-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]-1,3-thiazol-5-yl]methyl]phenoxy]methyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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).