BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITY

Number of entries in BioLiP:

Chemical formula:

C19 H18 O6 S

InChI:

InChI=1S/C19H18O6S/c1-23-14-9-13(10-15(11-14)24-2)12-25-18-7-8-19(26(20,21)22)17-6-4-3-5-16(17)18/h3-11H,12H2,1-2H3,(H,20,21,22)

InChIKey:

HBRBRSZOPKJOKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)OC)COc2ccc(c3c2cccc3)S(=O)(=O)O
CACTVS 3.385	COc1cc(COc2ccc(c3ccccc23)[S](O)(=O)=O)cc(OC)c1

Name:

4-[(3,5-dimethoxyphenyl)methoxy]naphthalene-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).