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- ChemComp-49Z: 2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 49Z
NameName: 2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

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Chemical information

Composition
Formula: C14H16FNS / Number of atoms: 33 / Formula weight: 249.347 / Formal charge: 0
Others

4y2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 49Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y2Y
History
Create componentFeb 19, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01Fc1ccccc1CCNCc2sc(cc2)C
CACTVS 3.385Cc1sc(CNCCc2ccccc2F)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(s1)CNCCc2ccccc2F

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SMILES CANONICAL

CACTVS 3.385Cc1sc(CNCCc2ccccc2F)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(s1)CNCCc2ccccc2F

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InChI

InChI 1.03InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3

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InChIKey

InChI 1.03NZNHJQFNTSWMCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
OpenEye OEToolkits 1.9.22-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

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PDB entries

Showing all 1 items

PDB-4y2y:
Structure of soluble epoxide hydrolase in complex with 2-(2-fluorophenyl)-N-[(5-methyl-2-thienyl)methyl]ethanamine

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