BioLiP

PDB

BioLiP

PDB CCD ID:

JPT

Number of entries in BioLiP:

Chemical formula:

C11 H10 O4 S

InChI:

InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2

InChIKey:

ULVBQNJLQXBOPK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
OpenEye OEToolkits 2.0.7	c1cscc1CC2=C(C(=O)C=C(O2)CO)O

Name:

6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one

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).