BioLiP

PDB

BioLiP

PDB CCD ID:

J03

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O4

InChI:

InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1

InChIKey:

BCKDNMPYCIOBTA-RRKCRQDMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O
CACTVS 3.385	COc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
CACTVS 3.385	COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)n(cn2)C3CC(C(O3)CO)O

Name:

(2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

ZINC:

ZINC000000057411

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).