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- ChemComp-40D: 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 40D
NameName: 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine

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Chemical information

Composition
Formula: C17H17BrF3NO / Number of atoms: 40 / Formula weight: 388.222 / Formal charge: 0
Others

4xdl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 40D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XDL
History
Create componentDec 22, 2014
Other modificationMar 11, 2015
Initial releaseMar 18, 2015
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 3.385CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.9.2CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.9.2CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3

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InChIKey

InChI 1.03KZCOQBCCEHGWOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.23-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine

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PDB entries

Showing all 1 items

PDB-4xdl:
Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in complex with a brominated fluoxetine derivative.

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