BIB

BETA-AMINO ISOBUTYRATE

Created:	2003-10-17
Last modified:	2011-06-04

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2 entries where BIB is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	15
Chiral Atom Count	1
Bond Count	14
Aromatic Bond Count	0

2D diagram of BIB

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Chemical Component Summary
Name	BETA-AMINO ISOBUTYRATE
Systematic Name (OpenEye OEToolkits)	(2S)-3-amino-2-methyl-propanoate
Formula	C₄ H₈ N O₂
Molecular Weight	102.112
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]C(=O)C(C)CN
SMILES	CACTVS	3.341	C[CH](CN)C([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	CC(CN)C(=O)[O-]
Canonical SMILES	CACTVS	3.341	C[C@@H](CN)C([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](CN)C(=O)[O-]
InChI	InChI	1.03	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1
InChIKey	InChI	1.03	QCHPKSFMDHPSNR-VKHMYHEASA-M

Drug Info: DrugBank

DrugBank ID	DB03432
Name	Beta-Amino Isobutyrate
Groups	experimental
Synonyms	Beta-Amino Isobutyrate

Related Resource References

Resource Name	Reference
PubChem	5460213
ChEBI	CHEBI:18188
CCDC/CSD	NUNFIL

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.