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- ChemComp-Q4W: 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4W
NameName: 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one

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Chemical information

Composition
Formula: C15H16ClN3OS / Number of atoms: 37 / Formula weight: 321.825 / Formal charge: 0
Others

6z17

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z17
History
Create componentMay 12, 2020
Initial releaseSep 16, 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

CACTVS 3.385CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7CC(C)C1NC(=CS1)CN2C=Nc3ccc(cc3C2=O)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7CC(C)C1NC(=CS1)CN2C=Nc3ccc(cc3C2=O)Cl

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InChI

InChI 1.03InChI=1S/C15H16ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9,14,18H,6H2,1-2H3/t14-/m0/s1

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InChIKey

InChI 1.03ZXMPGCMASPZREE-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-6z17:
PqsR (MvfR) in complex with antagonist 6

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