BioLiP

PDB

BioLiP

PDB CCD ID:

U5J

Number of entries in BioLiP:

Chemical formula:

C13 H17 Hg N O6

InChI:

InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1/t9-;;/m0../s1

InChIKey:

HQRSUIDICNOLPX-WWPIYYJJSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
CACTVS 3.385	CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O
ACDLabs 12.01	c1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O
OpenEye OEToolkits 2.0.7	COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
CACTVS 3.385	CO[C@H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O

Name:

[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)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).