BioLiP

PDB

BioLiP

PDB CCD ID:

A1JKS

Number of entries in BioLiP:

Chemical formula:

C17 H16 N6 O3 S2

InChI:

InChI=1S/C17H16N6O3S2/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)9(26-16)5-27-17-22-8-3-1-2-4-10(8)28-17/h1-4,6-7,9,12-13,16,24-25H,5H2,(H2,18,19,20)/t9-,12-,13-,16-/m1/s1

InChIKey:

RQLGHUUCYHQXKW-RVXWVPLUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)SCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O

Name:

(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)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).