ABA

ALPHA-AMINOBUTYRIC ACID

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

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5 entries where ABA is found as a standalone ligand1 entries where ABA is covalently linked to polymer or other heterogen groups 162 entries where ABA is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	1
Bond Count	15
Aromatic Bond Count	0

2D diagram of ABA

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Chemical Component Summary
Name	ALPHA-AMINOBUTYRIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanylbutanoic acid
Formula	C₄ H₉ N O₂
Molecular Weight	103.12
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CC
SMILES	CACTVS	3.385	CC[CH](N)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	CC[C@H](N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey	InChI	1.03	QWCKQJZIFLGMSD-VKHMYHEASA-N

Related Resource References

Resource Name	Reference
PubChem	80283, 6971252
ChEMBL	CHEMBL1230782
ChEBI	CHEBI:35619, CHEBI:74359
CCDC/CSD	KENDUC, TANCAO, GEJLEN, IFALEG, FITJAT, ZAPCOK, BERQAQ, DLABUT12, HOSMOS, ABUBTE, POVYEF, GEJCAA, BERNAN, HOSLOR, VEDZUC01
COD	7205608

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