AHE

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

Created: 2002-08-27
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count2
Bond Count40
Aromatic Bond Count0
2D diagram of AHE
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Chemical Component Summary

Name2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID
SynonymsS-HYDROXYMETHYL GLUTATHIONE
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
FormulaC11 H19 N3 O7 S
Molecular Weight337.349
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC(C(=O)NCC(=O)O)CSCO)CCC(C(=O)O)N
SMILESCACTVS3.341N[CH](CCC(=O)N[CH](CSCO)C(=O)NCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N
Canonical SMILESCACTVS3.341 N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChIInChI1.03 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
InChIKeyInChI1.03 PIUSLWSYOYFRFR-BQBZGAKWSA-N

Drug Info: DrugBank

DrugBank IDDB04153 
NameS-Hydroxymethyl Glutathione
Groups experimental
SynonymsS-Hydroxymethyl Glutathione

Drug Targets

NameTarget SequencePharmacological ActionActions
Alcohol dehydrogenase class-3MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAY...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 447123
ChEBI CHEBI:48926