Chemical Components in the PDB

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AHE : Summary

Code

AHE

One-letter code

X

Molecule name

2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID

Synonyms

S-HYDROXYMETHYL GLUTATHIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C11 H19 N3 O7 S

Formal charge

0

Molecular weight

337.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NCC(=O)O)CSCO)CCC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](CCC(=O)N[CH](CSCO)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

IUPAC InChI key

PIUSLWSYOYFRFR-BQBZGAKWSA-N
AHE

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned