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- ChemComp-FU0: 2-(furan-2-yl)ethyl hydrogen carbonate -

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Basic information

EntryDatabase: PDB chemical components / ID: FU0
NameName: 2-(furan-2-yl)ethyl hydrogen carbonate

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Chemical information

Composition
Formula: C7H8O4 / Number of atoms: 19 / Formula weight: 156.136 / Formal charge: 0
Others

4cs3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FU0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CS3
History
Create componentMar 5, 2014
Initial releaseApr 30, 2014
External linksUniChem / ChemSpider / PubChem / 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=C(OCCc1occc1)O
CACTVS 3.385OC(=O)OCCc1occc1
OpenEye OEToolkits 1.7.6c1cc(oc1)CCOC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)OCCc1occc1
OpenEye OEToolkits 1.7.6c1cc(oc1)CCOC(=O)O

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InChI

InChI 1.03InChI=1S/C7H8O4/c8-7(9)11-5-3-6-2-1-4-10-6/h1-2,4H,3,5H2,(H,8,9)

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InChIKey

InChI 1.03SFUJACCQACPZEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(furan-2-yl)ethyl hydrogen carbonate
OpenEye OEToolkits 1.7.62-(furan-2-yl)ethyl hydrogen carbonate

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PDB entries

Showing all 1 items

PDB-4cs3:
Catalytic domain of Pyrrolysyl-tRNA synthetase mutant Y306A, Y384F in complex with an adenylated furan-bearing noncanonical amino acid and pyrophosphate

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