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- ChemComp-9JQ: 2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9JQ
NameName: 2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol

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Chemical information

Composition
Formula: C18H14F2N2O2 / Number of atoms: 38 / Formula weight: 328.313 / Formal charge: 0
Others

5o43

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9JQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O43
History
Create componentMay 26, 2017
Initial releaseJun 6, 2018
External linksUniChem / ChemSpider / 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 3.385CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F
OpenEye OEToolkits 2.0.6CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O

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SMILES CANONICAL

CACTVS 3.385CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F
OpenEye OEToolkits 2.0.6CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O

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InChI

InChI 1.03InChI=1S/C18H14F2N2O2/c1-22(11-8-9-13(19)16(24)10-11)17-7-3-5-14(21-17)12-4-2-6-15(23)18(12)20/h2-10,23-24H,1H3

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InChIKey

InChI 1.03TZILIAOKSRIZHK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-5o43:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor.

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