Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HGS : Summary

Code

HGS

One-letter code

X

Molecule name

D-gamma-glutamyl-L-cysteinyl-beta-alanine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R)-2-azanyl-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C11 H19 N3 O6 S

Formal charge

0

Molecular weight

321.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 N[CH](CCC(=O)N[CH](CS)C(=O)NCCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.352 N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7+/m1/s1

IUPAC InChI key

HKBNQXMLSMKLJV-RQJHMYQMSA-N
HGS

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned