SEQ2FUN

BioLiP

PDB CCD ID: Q9H
Number of entries in BioLiP: 1
Chemical formula: C25 H31 N11 O8
InChI: InChI=1S/C25H31N11O8/c26-3-4-28-21-15-22(31-9-30-21)35(10-33-15)24-18(40)17(39)12(44-24)7-42-5-1-2-13-34-14-20(27)29-8-32-23(14)36(13)25-19(41)16(38)11(6-37)43-25/h8-12,16-19,24-25,37-41H,3-7,26H2,(H2,27,29,32)(H,28,30,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1
InChIKey: SCMIFBNZCXBOAA-AKONZDDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
CACTVS 3.385NCCNc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N
Name:(2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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).