BioLiP

PDB

BioLiP

PDB CCD ID:

02B

Number of entries in BioLiP:

Chemical formula:

C10 H14 O4 S

InChI:

InChI=1S/C10H14O4S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3,(H,11,12,13)

InChIKey:

JDWREWOCOCHHOO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)c1c(c(c(OC)cc1C)C)C
CACTVS 3.370	COc1cc(C)c(c(C)c1C)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1S(=O)(=O)O)C)C)OC

Name:

4-methoxy-2,3,6-trimethylbenzenesulfonic acid

ZINC:

ZINC000098207739

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).