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- ChemComp-Q25: 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quina... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q25
NameName: 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one

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Chemical information

Composition
Formula: C18H20ClN3OS / Number of atoms: 44 / Formula weight: 361.889 / Formal charge: 0
Others

6yz3

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q25 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YZ3
History
Create componentMay 6, 2020
Other modificationMay 29, 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 3.385CCCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
OpenEye OEToolkits 2.0.7CCCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

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SMILES CANONICAL

CACTVS 3.385CCCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
OpenEye OEToolkits 2.0.7CCCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

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InChI

InChI 1.03InChI=1S/C18H20ClN3OS/c1-2-3-4-5-6-17-21-14(11-24-17)10-22-12-20-16-8-7-13(19)9-15(16)18(22)23/h7-9,11-12H,2-6,10H2,1H3

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InChIKey

InChI 1.03YNXMDRHVOXTCAK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yz3:
PqsR (MvfR) in complex with antagonist 19

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