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- ChemComp-TF5: 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TF5
NameName: 2-[(2',3',4'-trifluorobiphenyl-2-yl)oxy]ethanol

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Chemical information

Composition
Formula: C14H11F3O2 / Number of atoms: 30 / Formula weight: 268.231 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TF5 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 15, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04Fc2ccc(c1ccccc1OCCO)c(F)c2F
CACTVS 3.341OCCOc1ccccc1c2ccc(F)c(F)c2F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2ccc(c(c2F)F)F)OCCO

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SMILES CANONICAL

CACTVS 3.341OCCOc1ccccc1c2ccc(F)c(F)c2F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2ccc(c(c2F)F)F)OCCO

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InChI

InChI 1.03InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2

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InChIKey

InChI 1.03AGXPXFPIOHNDAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2',3',4'-trifluorobiphenyl-2-yl)oxy]ethanol
OpenEye OEToolkits 1.5.02-[2-(2,3,4-trifluorophenyl)phenoxy]ethanol

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PDB entries

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PDB-2op3:
The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method

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