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- ChemComp-UM2: (2S)-2-amino-N-butyl-propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UM2
NameName: (2S)-2-amino-N-butyl-propanamide / Synonyms: N-butyl-L-alaninamide

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Chemical information

Composition
Formula: C7H16N2O / Number of atoms: 26 / Formula weight: 144.215 / Formal charge: 0
Others

3gkr

ALA

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: UM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GKR / Parent comp.: ALA
History
Create componentMar 24, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / CompTox / PubChem / 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 10.04O=C(NCCCC)C(N)C
CACTVS 3.341CCCCNC(=O)[CH](C)N
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)N

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SMILES CANONICAL

CACTVS 3.341CCCCNC(=O)[C@H](C)N
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)N

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InChI

InChI 1.03InChI=1S/C7H16N2O/c1-3-4-5-9-7(10)6(2)8/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1

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InChIKey

InChI 1.03XXYQJGUBGFEJMV-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-butyl-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-2-amino-N-butyl-propanamide

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PDB entries

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PDB-5du9:
First condensation domain of the calcium-dependent antibiotic synthetase in complex with substrate analogue 2a

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