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- ChemComp-NAK: AMINO-ACRYLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: NAK
NameName: amino-acrylate / Synonyms: 2-IMINIOPROPANOATE

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Chemical information

Composition
Formula: C3H5NO2 / Number of atoms: 11 / Formula weight: 87.077 / Formal charge: 0
Others

1tzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NAK / Model coordinates PDB-ID: 1TZM
History
Create componentAug 30, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / DrugBank / HMDB / Metabolights / Nikkaji / PubChem / Rhea / SureChEMBL / 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(=[NH2+])C
CACTVS 3.341CC(=[NH2+])C([O-])=O
OpenEye OEToolkits 1.5.0CC(=[NH2+])C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CC(=[NH2+])C([O-])=O
OpenEye OEToolkits 1.5.0CC(=[NH2+])C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)

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InChIKey

InChI 1.03DUAWRLXHCUAWMK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-iminiopropanoate
OpenEye OEToolkits 1.5.02-azaniumylidenepropanoate

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PDB entries

Showing all 2 items

PDB-1tzm:
Crystal structure of ACC deaminase complexed with substrate analog b-chloro-D-alanine

PDB-4iyo:
Crystal structure of cystathionine gamma lyase from Xanthomonas oryzae pv. oryzae (XometC) in complex with E-site serine, A-site serine, A-site external aldimine structure with aminoacrylate and A-site iminopropionate intermediates

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