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- ChemComp-UOK: 2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: UOK
NameName: 2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile

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Chemical information

Composition
Formula: C11H10N2O / Number of atoms: 24 / Formula weight: 186.21 / Formal charge: 0
Others

7nlw

Type: non-polymer / PDB classification: HETAIN / Three letter code: UOK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NLW
History
Create componentMar 3, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385COc1ccc2[nH]cc(CC#N)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c[nH]2)CC#N

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SMILES CANONICAL

CACTVS 3.385COc1ccc2[nH]cc(CC#N)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c[nH]2)CC#N

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InChI

InChI 1.03InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3

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InChIKey

InChI 1.03ZBQCXEREMRGOCO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nlw:
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-(5-methoxy-1H-indol-3-yl)acetonitrile

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