SEQ2FUN

BioLiP

PDB CCD ID: UY6
Number of entries in BioLiP: 1
Chemical formula: C26 H27 N11 O3
InChI: InChI=1S/C26H27N11O3/c1-35(11-16-20(38)21(39)26(40-16)37-14-33-18-22(27)29-12-31-24(18)37)9-5-8-17-34-19-23(28)30-13-32-25(19)36(17)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20-21,26,38-39H,9-11H2,1H3,(H2,27,29,31)(H2,28,30,32)/t16-,20-,21-,26-/m1/s1
InChIKey: ZVDFDXJRBXGTOT-RRQFZRKBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]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).