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- ChemComp-LAE: 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LAE
NameName: 3-oxo-octanoic acid (2-oxo-tetrahydro-furan-3-yl)-amide
Synonyms: N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE

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Chemical information

Composition
Formula: C12H19NO4 / Number of atoms: 36 / Formula weight: 241.284 / Formal charge: 0
Others

1l3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LAE / Model coordinates PDB-ID: 1L3L
History
Create componentMar 7, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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=C1OCCC1NC(=O)CC(=O)CCCCC
CACTVS 3.341CCCCCC(=O)CC(=O)N[CH]1CCOC1=O
OpenEye OEToolkits 1.5.0CCCCCC(=O)CC(=O)NC1CCOC1=O

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SMILES CANONICAL

CACTVS 3.341CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
OpenEye OEToolkits 1.5.0CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

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InChI

InChI 1.03InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

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InChIKey

InChI 1.03FXCMGCFNLNFLSH-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.043-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
OpenEye OEToolkits 1.5.03-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

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PDB entries

Showing all 5 items

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Crystal structure of an anti-activation complex in bacterial quorum sensing

PDB-4y17:
SdiA in complex with 3-oxo-C8-homoserine lactone

PDB-6jst:
Structure of Geobacillus kaustophilus lactonase, Y99P/D266N double mutant with bound 3-oxo-C8-HSL

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