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- ChemComp-KEC: 2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: KEC
NameName: 2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile

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Chemical information

Composition
Formula: C10H6BrClN2 / Number of atoms: 20 / Formula weight: 269.525 / Formal charge: 0
Others

7zyk

Type: non-polymer / PDB classification: HETAIN / Three letter code: KEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZYK
History
Create componentMay 25, 2022
Modify descriptorAug 22, 2022
Initial releaseDec 7, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Clc1cc2[nH]cc(CC#N)c2cc1Br
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Br)Cl)[nH]cc2CC#N

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SMILES CANONICAL

CACTVS 3.385Clc1cc2[nH]cc(CC#N)c2cc1Br
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Br)Cl)[nH]cc2CC#N

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InChI

InChI 1.06InChI=1S/C10H6BrClN2/c11-8-3-7-6(1-2-13)5-14-10(7)4-9(8)12/h3-5,14H,1H2

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InChIKey

InChI 1.06FDOAIDRNPWUQBB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zyk:
Compound 9 Bound to CK2alpha

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