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- ChemComp-ACB: 3-METHYL-BETA-D-ASPARTIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ACB
NameName: 3-methyl-beta-D-aspartic acid
Synonyms: (3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID

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Chemical information

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

1fjm

Type: D-beta-peptide, C-gamma linking / PDB classification: ATOMP / One letter code: D / Three letter code: ACB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FJM
History
Create componentJul 8, 1999
Other modificationFeb 11, 2011
Other modificationFeb 28, 2011
Modify nameJun 3, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01O=C(O)C(N)C(C(=O)O)C
CACTVS 3.370C[CH]([CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(C(C(=O)O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H]([C@@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2C[C@@H]([C@H](C(=O)O)N)C(=O)O

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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-STHAYSLISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-methyl-D-aspartic acid
OpenEye OEToolkits 1.7.2(2R,3S)-2-azanyl-3-methyl-butanedioic acid

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PDB entries

Showing all 1 items

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

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