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- ChemComp-SFX: (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: SFX
NameName: (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Synonyms: Fluoxetine
Commentmedication, antidepressant, inhibitor*YM

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Chemical information

Composition
Formula: C17H18F3NO / Number of atoms: 40 / Formula weight: 309.326 / Formal charge: 0
Others

3gww

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GWW
History
Create componentApr 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / 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 10.04FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2
CACTVS 3.341CNCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.5.0CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.5.0CNCC[C@@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1

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InChIKey

InChI 1.03RTHCYVBBDHJXIQ-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
OpenEye OEToolkits 1.5.0(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

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PDB entries

Showing all 4 items

PDB-3gww:
Leucine transporter LeuT in complex with S-fluoxetine

PDB-6s3a:
Coxsackie B3 2C protein in complex with S-Fluoxetine

PDB-6t3w:
Coxsackie B3 2C protein in complex with S-Fluoxetine

PDB-8s88:
Crystal structure of human L-lactate Dehydrogenase B protein in complex with NADH, oxamate and fluoxetine

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