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- ChemComp-BIB: BETA-AMINO ISOBUTYRATE -

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Basic information

EntryDatabase: PDB chemical components / ID: BIB
NameName: beta-amino isobutyrate

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Chemical information

Composition
Formula: C4H8NO2 / Number of atoms: 15 / Formula weight: 102.112 / Formal charge: -1
Others

1r3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIB / Model coordinates PDB-ID: 1R3N
History
Create componentOct 17, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / Metabolights / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-]C(=O)C(C)CN
CACTVS 3.341C[CH](CN)C([O-])=O
OpenEye OEToolkits 1.5.0CC(CN)C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341C[C@@H](CN)C([O-])=O
OpenEye OEToolkits 1.5.0C[C@@H](CN)C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1

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InChIKey

InChI 1.03QCHPKSFMDHPSNR-VKHMYHEASA-M

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-amino-2-methylpropanoate
OpenEye OEToolkits 1.5.0(2S)-3-amino-2-methyl-propanoate

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PDB entries

Showing all 2 items

PDB-1r3n:
Crystal structure of beta-alanine synthase from Saccharomyces kluyveri

PDB-1r43:
Crystal structure of beta-alanine synthase from Saccharomyces kluyveri (selenomethionine substituted protein)

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