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- ChemComp-9MK: (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MK
NameName: (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone

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Chemical information

Composition
Formula: C17H12FNO2 / Number of atoms: 33 / Formula weight: 281.281 / Formal charge: 0
Others

5o6x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9MK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O6X
History
Create componentJun 8, 2017
Initial releaseJun 6, 2018
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 3.385Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F

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InChI

InChI 1.03InChI=1S/C17H12FNO2/c1-10-2-6-14-11(8-10)4-7-15(19-14)17(21)12-3-5-13(18)16(20)9-12/h2-9,20H,1H3

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InChIKey

InChI 1.03DIBIPWTWYDLKIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-5o6x:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor

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