BioLiP

PDB

BioLiP

PDB CCD ID:

31Q

Number of entries in BioLiP:

Chemical formula:

C10 H11 Hg N O4 S

InChI:

InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6;4-2(1-7)3(5)6;/h2-5H,(H,8,9);2,7H,1,4H2,(H,5,6);/q;;+1/p-1/t;2-;/m.0./s1

InChIKey:

YZXURPRJXJLGTJ-TYOUJGAFSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)O)[Hg]SCC(C(=O)O)N
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)O)[Hg]SC[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O
CACTVS 3.385	N[CH](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1

Name:

(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury

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).