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- ChemComp-JQN: 5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JQN
NameName: 5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one

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Chemical information

Composition
Formula: C17H15NO2S / Number of atoms: 36 / Formula weight: 297.372 / Formal charge: 0
Others

5alw

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ALW
History
Create componentMar 8, 2015
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3

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InChI

InChI 1.03InChI=1S/C17H15NO2S/c1-11-2-5-14(6-3-11)21-10-16(19)12-4-7-15-13(8-12)9-17(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)

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InChIKey

InChI 1.03RXONTIZYFOQKAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one

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PDB entries

Showing all 1 items

PDB-5alw:
ligand complex structure of soluble epoxide hydrolase

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