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- ChemComp-EN1: (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EN1
NameName: (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid

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Chemical information

Composition
Formula: C9H8O4 / Number of atoms: 21 / Formula weight: 180.157 / Formal charge: 0
Others

3ijj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EN1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IJJ
History
Create componentSep 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / NMRShiftDB / Nikkaji / PubChem / 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 11.02O=C(O)C(/O)=C\c1ccc(O)cc1
CACTVS 3.352OC(=O)C(O)=Cc1ccc(O)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1C=C(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)\C(O)=C/c1ccc(O)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1/C=C(\C(=O)O)/O)O

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InChI

InChI 1.03InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5+

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InChIKey

InChI 1.03GQYBCIHRWMPOOF-VMPITWQZSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 1.6.1(E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-3ijj:
Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer)

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