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- ChemComp-QAE: 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quin... -

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Basic information

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

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Chemical information

Composition
Formula: C17H18ClN3OS / Number of atoms: 41 / Formula weight: 347.862 / Formal charge: 0
Others

6z5k

Type: non-polymer / PDB classification: HETAIN / Three letter code: QAE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z5K
History
Create componentMay 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 3.385CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
OpenEye OEToolkits 2.0.7CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

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SMILES CANONICAL

CACTVS 3.385CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
OpenEye OEToolkits 2.0.7CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

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InChI

InChI 1.03InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3

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InChIKey

InChI 1.03NHLFNYUFUYOOKX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z5k:
PqsR (MvfR) in complex with antagonist 18

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