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- ChemComp-MUC: [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MUC
NameName: [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid / Synonyms: muconolactone

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Chemical information

Composition
Formula: C6H6O4 / Number of atoms: 16 / Formula weight: 142.109 / Formal charge: 0
Others

3dg6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DG6
History
Create componentJun 15, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)CC1OC(=O)C=C1
CACTVS 3.341OC(=O)C[CH]1OC(=O)C=C1
OpenEye OEToolkits 1.5.0C1=CC(=O)OC1CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C[C@@H]1OC(=O)C=C1
OpenEye OEToolkits 1.5.0C1=CC(=O)O[C@H]1CC(=O)O

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InChI

InChI 1.03InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1

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InChIKey

InChI 1.03HPEKPJGPWNSAAV-SCSAIBSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
OpenEye OEToolkits 1.5.02-[(2S)-5-oxo-2H-furan-2-yl]ethanoic acid

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PDB entries

Showing all 5 items

PDB-3dg6:
Crystal structure of muconate lactonizing enzyme from Mucobacterium Smegmatis complexed with muconolactone

PDB-3dg7:
Crystal structure of muconate lactonizing enzyme from Mucobacterium Smegmatis complexed with muconolactone

PDB-3dgb:
Crystal structure of muconate lactonizing enzyme from Pseudomonas Fluorescens complexed with muconolactone

PDB-3fj4:
Crystal structure of muconate lactonizing enzyme from Pseudomonas Fluorescens complexed with muconolactone

PDB-4whs:
4-fluorocatechol bound to Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5

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