BioLiP

PDB

BioLiP

PDB CCD ID:

AAS

Number of entries in BioLiP:

Chemical formula:

C8 H10 Hg N2 O4 S

InChI:

InChI=1S/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4H,7H2,(H2,8,9,10);1H3,(H,3,4);/q;;+1/p-1

InChIKey:

CEDUTBARXJHKFU-UHFFFAOYSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)O[Hg]c1cc(ccc1N)S(=O)(=O)N
CACTVS 3.341	CC(=O)O[Hg]c1cc(ccc1N)[S](N)(=O)=O
ACDLabs 10.04	O=S(=O)(c1cc([Hg]OC(=O)C)c(N)cc1)N

Name:

3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE

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).