BioLiP

PDB

BioLiP

PDB CCD ID:

T0M

Number of entries in BioLiP:

Chemical formula:

C9 H10 Hg O2 S

InChI:

InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1

InChIKey:

HXQVQGWHFRNKMS-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccccc1S[Hg]CC
CACTVS 3.385	CC[Hg]Sc1ccccc1C(O)=O
OpenEye OEToolkits 1.9.2	CC[Hg]Sc1ccccc1C(=O)O

Name:

Thiomersal

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).