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- ChemComp-HL4: N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: HL4
NameName: N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide / Synonyms: N-butyryl-L-homoserine lactone

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Chemical information

Composition
Formula: C8H13NO3 / Number of atoms: 25 / Formula weight: 171.194 / Formal charge: 0
Others

3ojg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OJG
History
Create componentSep 6, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C1OCCC1NC(=O)CCC
CACTVS 3.370CCCC(=O)N[CH]1CCOC1=O
OpenEye OEToolkits 1.7.0CCCC(=O)NC1CCOC1=O

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SMILES CANONICAL

CACTVS 3.370CCCC(=O)N[C@H]1CCOC1=O
OpenEye OEToolkits 1.7.0CCCC(=O)N[C@H]1CCOC1=O

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InChI

InChI 1.03InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

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InChIKey

InChI 1.03VFFNZZXXTGXBOG-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
OpenEye OEToolkits 1.7.0N-[(3S)-2-oxooxolan-3-yl]butanamide

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PDB entries

Showing all 6 items

PDB-3ojg:
Structure of an inactive lactonase from Geobacillus kaustophilus with bound N-butyryl-DL-homoserine lactone

PDB-4h9t:
Structure of Geobacillus kaustophilus lactonase, mutant E101N with bound N-butyryl-DL-homoserine lactone

PDB-4h9x:
Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C/D266N with Zn2+ and bound N-butyryl-DL-homoserine lactone

PDB-6n9q:
Structure of the Quorum Quenching lactonase from Parageobacillus caldoxylosilyticus bind to substrate C4-AHL

PDB-7r3h:
PROSS optimitzed variant of RhlR (75 mutations) in complex with native autoinducer C4-HSL

PDB-8b4a:
Nativ complex of PqsE and RhlR with autoinducer C4-HSL

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