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- ChemComp-408: (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 408
NameName: (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Synonyms: (R)-Norfluoxetine

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Chemical information

Composition
Formula: C16H16F3NO / Number of atoms: 37 / Formula weight: 295.3 / Formal charge: 0
Others

4xdk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 408 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XDK
History
Create componentDec 22, 2014
Modify synonymsMar 12, 2015
Initial releaseMar 18, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01FC(F)(F)c2ccc(OC(c1ccccc1)CCN)cc2
CACTVS 3.385NCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385NCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H](CCN)Oc2ccc(cc2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1

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InChIKey

InChI 1.03WIQRCHMSJFFONW-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
OpenEye OEToolkits 1.9.2(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

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PDB entries

Showing all 1 items

PDB-4xdk:
Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in complex with norfluoxetine

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