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- ChemComp-BAL: BETA-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: BAL
NameName: beta-alanine

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Chemical information

Composition
Formula: C3H7NO2 / Number of atoms: 13 / Formula weight: 89.093 / Formal charge: 0
Others

1mce

Type: peptide-like / PDB classification: ATOMP / Three letter code: BAL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1MCE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 12.01O=C(O)CCN
CACTVS 3.370NCCC(O)=O
OpenEye OEToolkits 1.7.0C(CN)C(=O)O

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SMILES CANONICAL

CACTVS 3.370NCCC(O)=O
OpenEye OEToolkits 1.7.0C(CN)C(=O)O

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InChI

InChI 1.03InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

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InChIKey

InChI 1.03UCMIRNVEIXFBKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01beta-alanine
OpenEye OEToolkits 1.7.03-azanylpropanoic acid

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