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- ChemComp-FD8: N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: FD8
NameName: N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C20H9F8NO2 / Number of atoms: 40 / Formula weight: 447.278 / Formal charge: 0
Others

3ae9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FD8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AE9
History
Create componentFeb 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H9F8NO2/c21-13-14(22)16(24)18(17(25)15(13)23)31-10-5-3-4-9(8-10)29-19(30)11-6-1-2-7-12(11)20(26,27)28/h1-8H,(H,29,30)

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InChIKey

InChI 1.03ZTJJBXFGRJEBCQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

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PDB entries

Showing all 2 items

PDB-3ae9:
Crystal structure of porcine heart mitochondrial complex II bound with N-(3-Pentafluorophenyloxy-phenyl)-2-trifluoromethyl-benzamide

PDB-4ytn:
Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

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