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- ChemComp-SRE: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphtha... -

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Basic information

EntryDatabase: PDB chemical components / ID: SRE
NameName: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Synonyms: Sertraline

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Chemical information

Composition
Formula: C17H17Cl2N / Number of atoms: 37 / Formula weight: 306.23 / Formal charge: 0
Others

3gwu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SRE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GWU
History
Create componentApr 3, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 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 10.04Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3
CACTVS 3.341CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.5.0CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.5.0CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

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InChIKey

InChI 1.03VGKDLMBJGBXTGI-SJCJKPOMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
OpenEye OEToolkits 1.5.0(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

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