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- ChemComp-2AS: (2S,3S)-3-methyl-aspartic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2AS
NameName: (2S,3S)-3-methyl-aspartic acid

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Chemical information

Composition
Formula: C5H9NO4 / Number of atoms: 19 / Formula weight: 147.129 / Formal charge: 0
Others

1w3m

Type: L-peptide linking / PDB classification: HETAIN / One letter code: X / Three letter code: 2AS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1W3M
History
Create componentAug 5, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / 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(O)C(C)C(N)C(=O)O
CACTVS 3.352C[CH]([C]O)[CH](N)[C](O)(=O)=O
OpenEye OEToolkits 1.7.0CC([C]O)C(C(=O)(=O)O)N

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SMILES CANONICAL

CACTVS 3.352C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
OpenEye OEToolkits 1.7.0C[C@H]([C]O)[C@@H](C(=O)(=O)O)N

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InChI

InChI 1.03InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

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InChIKey

InChI 1.03LXRUAYBIUSUULX-HRFVKAFMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-3-methyl-L-aspartic acid
OpenEye OEToolkits 1.6.1(2S,3S)-2-azanyl-1,4-dihydroxy-3-methyl-butane-1,1-dione

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PDB entries

Showing all 4 items

PDB-1i9c:
GLUTAMATE MUTASE FROM CLOSTRIDIUM COCHLEARIUM: COMPLEX WITH ADENOSYLCOBALAMIN AND SUBSTRATE

PDB-1kkr:
CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID

PDB-3wv5:
Complex structure of VinN with 3-methylaspartate

PDB-5xnk:
Crystal structure of Microcystis aeruginosa PCC 7806 aspartate racemase in complex with DL-methyl-aspartate

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