SEQ2FUN

BioLiP

PDB CCD ID: A1JK7
Number of entries in BioLiP: 1
Chemical formula: C39 H49 N12 O16 P2 S2
InChI: InChI=1S/C39H48N12O16P2S2/c1-20-9-21(2)46-39(45-20)70-17-28(52)47-38-41-12-25(71-38)11-22-5-4-6-24(10-22)62-14-23-13-49(7-8-61-3)48-51(23)37-33(56)31(54)27(66-37)16-64-69(59,60)67-68(57,58)63-15-26-30(53)32(55)36(65-26)50-19-44-29-34(40)42-18-43-35(29)50/h4-6,9-10,12-13,18-19,26-27,30-33,36-37,53-56H,7-8,11,14-17H2,1-3H3,(H4-,40,41,42,43,47,52,57,58,59,60)/p+1/t26-,27-,30-,31-,32-,33-,36-,37+/m1/s1
InChIKey: XBMFFUZZZNZECK-XRRLOKFRSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)[n+](n1)[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
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(n[n+]4C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)CCOC)C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(n[n+]4[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)CCOC)C
CACTVS 3.385COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)[n+](n1)[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
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]-3-(2-methoxyethyl)-1$l^{4},2,3-triazacyclopenta-1,4-dien-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).