Chemical Components in the PDB

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HGD : Summary

Code

HGD

One-letter code

X

Molecule name

mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)

Synonyms

S-Mercury glutathione

Systematic names

ProgramVersionName
ACDLabs 12.01 mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)
OpenEye OEToolkits 1.7.6 bis[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl]mercury

Formula

C20 H32 Hg N6 O12 S2

Formal charge

0

Molecular weight

813.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NCC(=O)O)CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CS[Hg]SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)NC(CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CS[Hg]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)N[C@@H](CS[Hg]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/2C10H17N3O6S.Hg/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+2/p-2/t2*5-,6-;/m00./s1

IUPAC InChI key

LUQCMRZJGIPGCC-PRKWKTPOSA-L
HGD

wwPDB Information

Atom count

73 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-31

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned