BioLiP

PDB

BioLiP

PDB CCD ID:

U5B

Number of entries in BioLiP:

Chemical formula:

C14 H12 O2 S

InChI:

InChI=1S/C14H12O2S/c15-13(16)8-17-12-7-6-10-5-4-9-2-1-3-11(12)14(9)10/h1-3,6-7H,4-5,8H2,(H,15,16)

InChIKey:

ILIYQPKGPUGGBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2
CACTVS 3.385	OC(=O)CSc1ccc2CCc3cccc1c23

Name:

2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid;
(Acenaphthen-5-ylsulfanyl)-acetic acid

ZINC:

ZINC000003315933

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).