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- ChemComp-39Z: 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 39Z
NameName: 5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one

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Chemical information

Composition
Formula: C14H12N2O2 / Number of atoms: 30 / Formula weight: 240.257 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39Z / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 4, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C2N=C1C=CC(O)=CC1=C2C(c3cccn3)C
CACTVS 3.341C[CH](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
OpenEye OEToolkits 1.5.0CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
OpenEye OEToolkits 1.5.0CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O

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InChI

InChI 1.03InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1

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InChIKey

InChI 1.03VWQVBIPGKIAUGA-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one
OpenEye OEToolkits 1.5.05-hydroxy-3-[1-(1H-pyrrol-2-yl)ethyl]indol-2-one

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PDB entries

Showing all 1 items

PDB-2pe0:
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX

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