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- ChemComp-NYK: [(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: NYK
NameName: [(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile

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Chemical information

Composition
Formula: C10H8N2O / Number of atoms: 21 / Formula weight: 172.183 / Formal charge: 0
Others

5fyz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NYK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FYZ
History
Create componentMar 11, 2016
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C(C#N)C1C(Nc2ccccc12)=O
CACTVS 3.385O=C1Nc2ccccc2[CH]1CC#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(C(=O)N2)CC#N

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccccc2[C@@H]1CC#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[C@@H](C(=O)N2)CC#N

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InChI

InChI 1.03InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1

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InChIKey

InChI 1.03HGYKSFCCBATMSI-QMMMGPOBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[(3S)-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-5fyz:
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile (N10063a)

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