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- ChemComp-NUN: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NUN
NameName: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

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Chemical information

Composition
Formula: C18H18N2OS / Number of atoms: 40 / Formula weight: 310.413 / Formal charge: 0
Others

7umu

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UMU
History
Create componentApr 8, 2022
Initial releaseOct 5, 2022
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 12.01CC(C)(C)C(=O)CSc1nc2c3ccccc3ccc2cn1
CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2ccc3ccccc3c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2ccc3ccccc3c2n1

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2ccc3ccccc3c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2ccc3ccccc3c2n1

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InChI

InChI 1.03InChI=1S/C18H18N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-10H,11H2,1-3H3

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InChIKey

InChI 1.03VMPYQZVECCZOSV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
OpenEye OEToolkits 2.0.71-benzo[h]quinazolin-2-ylsulfanyl-3,3-dimethyl-butan-2-one

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PDB entries

Showing all 1 items

PDB-7umu:
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor

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