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- ChemComp-29E: (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 29E
NameName: (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
Synonyms: Duloxetine

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Chemical information

Composition
Formula: C18H19NOS / Number of atoms: 40 / Formula weight: 297.415 / Formal charge: 0
Others

4mm6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MM6
History
Create componentSep 11, 2013
Initial releaseOct 16, 2013
Modify synonymsApr 5, 2020
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

ACDLabs 12.01O(c1cccc2c1cccc2)C(c3sccc3)CCNC
CACTVS 3.385CNCC[CH](Oc1cccc2ccccc12)c3sccc3
OpenEye OEToolkits 1.7.6CNCCC(c1cccs1)Oc2cccc3c2cccc3

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SMILES CANONICAL

CACTVS 3.385CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
OpenEye OEToolkits 1.7.6CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3

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InChI

InChI 1.03InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03ZEUITGRIYCTCEM-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
OpenEye OEToolkits 1.7.6(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine

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PDB entries

Showing all 3 items

PDB-4mm6:
Crystal structure of LeuBAT (delta13 mutant) in complex with (S)-duloxetine

PDB-4mmd:
Crystal structure of LeuBAT (delta6 mutant) in complex with (S)-duloxetine

PDB-6m38:
X-ray structure of a Drosophila dopamine transporter with subsiteB mutations (D121G/S426M) in S-duloxetine bound form

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