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- ChemComp-LVF: 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: LVF
NameName: 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile

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Chemical information

Composition
Formula: C10H7ClN2 / Number of atoms: 20 / Formula weight: 190.629 / Formal charge: 0
Others

8aem

Type: non-polymer / PDB classification: HETAIN / Three letter code: LVF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AEM
History
Create componentJul 14, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 29, 2023
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / 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 3.385Clc1ccc2[nH]cc(CC#N)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c(c[nH]2)CC#N

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2[nH]cc(CC#N)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c(c[nH]2)CC#N

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InChI

InChI 1.06InChI=1S/C10H7ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2

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InChIKey

InChI 1.06UHFZUNGNGGEESB-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7hjz:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000016697555

PDB-7i0l:
PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000016697555

PDB-8aem:
Structure of Compound 13 bound to CK2alpha

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