BioLiP

PDB

BioLiP

PDB CCD ID:

A1JM1

Number of entries in BioLiP:

Chemical formula:

C18 H18 N6 O2 S2

InChI:

InChI=1S/C18H18N6O2S2/c19-16-13-17(21-7-20-16)24(8-22-13)11-5-9(14(25)15(11)26)6-27-18-23-10-3-1-2-4-12(10)28-18/h1-4,7-9,11,14-15,25-26H,5-6H2,(H2,19,20,21)/t9-,11-,14-,15+/m1/s1

InChIKey:

HUTNNBOUQMNUAN-VGKMCQHDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)SCC3CC(C(C3O)O)n4cnc5c4ncnc5N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)SC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4cnc5c4ncnc5N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3C[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O

Name:

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