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- ChemComp-6SF: 2-[3,4-bis(chloranyl)phenoxy]ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SF
NameName: 2-[3,4-bis(chloranyl)phenoxy]ethanamine

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Chemical information

Composition
Formula: C8H9Cl2NO / Number of atoms: 21 / Formula weight: 206.069 / Formal charge: 0
Others

5kgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KGI
History
Create componentJun 14, 2016
Initial releaseAug 9, 2017
External linksUniChem / ChemSpider / ChemicalBook / 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

CACTVS 3.385NCCOc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.5c1cc(c(cc1OCCN)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385NCCOc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.5c1cc(c(cc1OCCN)Cl)Cl

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InChI

InChI 1.03InChI=1S/C8H9Cl2NO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,3-4,11H2

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InChIKey

InChI 1.03RXPLSUNVXZROEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[3,4-bis(chloranyl)phenoxy]ethanamine

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PDB entries

Showing all 1 items

PDB-5kgi:
Crystal structure of PIM1 with inhibitor 2-[3,4-bis(chloranyl)phenoxy]ethanamine

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