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- ChemComp-CJA: 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quina... -

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Basic information

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

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Chemical information

Composition
Formula: C17H20N2OS3 / Number of atoms: 43 / Formula weight: 364.549 / Formal charge: 0
Others

6b3z
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B3Z
History
Create componentSep 26, 2017
Initial releaseAug 19, 2020
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 12.01c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
CACTVS 3.385CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2

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SMILES CANONICAL

CACTVS 3.385CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2

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InChI

InChI 1.03InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3

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InChIKey

InChI 1.03ZVUPMFXOKKTVQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
OpenEye OEToolkits 2.0.63,3-dimethyl-1-[(9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one

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PDB entries

Showing all 6 items

PDB-6mc1:
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor

PDB-9bu4:
Crystal structure of an MKP5 mutant, Y435W, in complex with an allosteric inhibitor

PDB-9nsb:
Crystal structure of an MKP5 allosteric loop mutant, S446G, in complex with an allosteric inhibitor

PDB-9o8w:
Crystal structure of an MKP5 mutant, Y435F, in complex with an allosteric inhibitor

PDB-9ok9:
Crystal structure of an MKP5 allosteric loop mutant, P447V, in complex with an allosteric inhibitor

PDB-9q7x:
Crystal structure of the MKP5 loop mutant N448A in complex with the allosteric inhibitor

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