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- ChemComp-4LW: (2Z)-2-fluoro-3-phenylprop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LW
NameName: (2Z)-2-fluoro-3-phenylprop-2-enoic acid

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Chemical information

Composition
Formula: C9H7FO2 / Number of atoms: 19 / Formula weight: 166.149 / Formal charge: 0
Others

4zab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZAB
History
Create componentApr 14, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / 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 12.01F\C(=C/c1ccccc1)C(O)=O
CACTVS 3.385OC(=O)C(F)=Cc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C=C(C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(/F)=C/c1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)/C=C(/C(=O)O)\F

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InChI

InChI 1.03InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-

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InChIKey

InChI 1.03QONCEXMULRJPPY-VURMDHGXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-fluoro-3-phenylprop-2-enoic acid
OpenEye OEToolkits 1.9.2(Z)-2-fluoranyl-3-phenyl-prop-2-enoic acid

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PDB entries

Showing all 2 items

PDB-4zab:
Structure of A. niger Fdc1 in complex with alpha-fluoro cinnamic acid

PDB-6r2r:
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in dark) and alphafluorocinnamic acid

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