BioLiP

PDB

BioLiP

PDB CCD ID:

WXS

Number of entries in BioLiP:

Chemical formula:

C10 H8 N4 O3 S

InChI:

InChI=1S/C10H8N4O3S/c1-5-6(17-10(15)16-5)2-18-9-7-8(12-3-11-7)13-4-14-9/h3-4H,2H2,1H3,(H,11,12,13,14)

InChIKey:

IKONPSAKEQUJQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2
CACTVS 3.385	CC1=C(CSc2ncnc3[nH]cnc23)OC(=O)O1
ACDLabs 12.01	c2(c1c(ncn1)ncn2)SCC3=C(C)OC(=O)O3

Name:

4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one

ZINC:

ZINC000222377450

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).