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- ChemComp-L8K: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: L8K
NameName: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one

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Chemical information

Composition
Formula: C19H24N2OS2 / Number of atoms: 48 / Formula weight: 360.537 / Formal charge: 0
Others

7u4o

Type: non-polymer / PDB classification: HETAIN / Three letter code: L8K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U4O
History
Create componentMar 1, 2022
Initial releaseOct 5, 2022
External linksUniChem / ChemSpider / PubChem / 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)CSc1nc2c(CCc3csc(CCC)c23)cn1
CACTVS 3.385CCCc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.7CCCc1c-2c(cs1)CCc3c2nc(nc3)SCC(=O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCCc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.7CCCc1c-2c(cs1)CCc3c2nc(nc3)SCC(=O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C19H24N2OS2/c1-5-6-14-16-13(10-23-14)8-7-12-9-20-18(21-17(12)16)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3

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InChIKey

InChI 1.03KUBOQSZSJIRZFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
OpenEye OEToolkits 2.0.73,3-dimethyl-1-[(9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one

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PDB entries

Showing all 1 items

PDB-7u4o:
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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