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- ChemComp-DJL: (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium -

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Basic information

EntryDatabase: PDB chemical components / ID: DJL
NameName: (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium

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Chemical information

Composition
Formula: C15H16ClFNO / Number of atoms: 35 / Formula weight: 280.745 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJL / Ideal coordinates details: Corina
History
Create componentAug 16, 2012
Initial releaseSep 28, 2012
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 12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
CACTVS 3.370CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
OpenEye OEToolkits 1.7.6CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]

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SMILES CANONICAL

CACTVS 3.370CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
OpenEye OEToolkits 1.7.6CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]

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InChI

InChI 1.03InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1

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InChIKey

InChI 1.03QGNCSBUPDDCXSH-CYBMUJFWSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
OpenEye OEToolkits 1.7.6[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium

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PDB entries

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PDB-4b71:
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function

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