BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITX

Number of entries in BioLiP:

Chemical formula:

C12 H12 O4 S

InChI:

InChI=1S/C12H12O4S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,13,14,15)

InChIKey:

PMPLWDDMMDSMCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(c2c1cccc2)S(=O)(=O)O
CACTVS 3.385	CCOc1ccc(c2ccccc12)[S](O)(=O)=O

Name:

4-ethoxynaphthalene-1-sulfonic acid

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).