SEQ2FUN

BioLiP

PDB CCD ID: V09
Number of entries in BioLiP: 1
Chemical formula: C25 H24 N10 O4
InChI: InChI=1S/C25H24N10O4/c26-21-17-23(30-11-28-21)35(13-32-17)25-20(37)19(36)15(39-25)10-38-8-4-7-16-33-18-22(27)29-12-31-24(18)34(16)9-14-5-2-1-3-6-14/h1-3,5-6,11-13,15,19-20,25,36-37H,8-10H2,(H2,26,28,30)(H2,27,29,31)/t15-,19-,20-,25-/m1/s1
InChIKey: XLLUWHJOLMVTMI-NQAQNOALSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c(nc3c2ncnc3N)C#CCOCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4Cc6ccccc6)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c(nc3c2ncnc3N)C#CCOC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4Cc6ccccc6)[C@@H](O)[C@H]3O
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-ynoxymethyl]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).