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- ChemComp-JKN: 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quin... -

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Basic information

EntryDatabase: PDB chemical components / ID: JKN
NameName: 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one

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Chemical information

Composition
Formula: C17H14F2N2O2 / Number of atoms: 37 / Formula weight: 316.302 / Formal charge: 0
Others

6qxu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QXU
History
Create componentMar 8, 2019
Initial releaseAug 14, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N2)O

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InChI

InChI 1.03InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)

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InChIKey

InChI 1.03FHBYLOWAINBPRJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qxu:
Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one

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