AEI

THREONINE-ASPARTIC ESTER

Created: 1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count3
Bond Count29
Aromatic Bond Count0
2D diagram of AEI
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Chemical Component Summary

NameTHREONINE-ASPARTIC ESTER
Systematic Name (OpenEye OEToolkits)(2S)-2-azanyl-4-[(2R,3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-4-oxidanylidene-butanoic acid
FormulaC8 H14 N2 O6
Molecular Weight234.207
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O
SMILESCACTVS3.385C[CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N
Canonical SMILESCACTVS3.385 C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
InChIKeyInChI1.03 YWWVQWYBVSCACV-IWGUZYHVSA-N

Drug Info: DrugBank

DrugBank IDDB01817 
NameThreonine-Aspartic Ester
Groups experimental
SynonymsThreonine-Aspartic Ester

Drug Targets

NameTarget SequencePharmacological ActionActions
L-asparaginase 2MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVG...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 137348917