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- ChemComp-Q4E: 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4E
NameName: 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one

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Chemical information

Composition
Formula: C16H16ClN3OS / Number of atoms: 38 / Formula weight: 333.836 / Formal charge: 0
Others

6z07

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q4E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z07
History
Create componentMay 7, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

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InChI

InChI 1.03InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3

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InChIKey

InChI 1.03FGNPKMRRBOIDGA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z07:
PqsR (MvfR) in complex with antagonist 12

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