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- ChemComp-NVF: 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: NVF
NameName: 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

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Chemical information

Composition
Formula: C16H18N2OS2 / Number of atoms: 39 / Formula weight: 318.457 / Formal charge: 0
Others

7un4

Type: non-polymer / PDB classification: HETAIN / Three letter code: NVF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UN4
History
Create componentApr 11, 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)CSc1ncc2CCc3sccc3c2n1
CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2

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InChI

InChI 1.03InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3

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InChIKey

InChI 1.03YAJIYFCAESQMRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
OpenEye OEToolkits 2.0.71-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethyl-butan-2-one

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PDB entries

Showing all 1 items

PDB-7un4:
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor

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