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- ChemComp-7F3: (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7F3
NameName: (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine

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Chemical information

Composition
Formula: C24H14F5N5 / Number of atoms: 48 / Formula weight: 467.393 / Formal charge: 0
Others

4azy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7F3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AZY
History
Create componentJun 27, 2012
Initial releaseOct 12, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5
CACTVS 3.385NC1=N[C](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)F)C(=NC2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)F)C(=N[C@@]2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N

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InChI

InChI 1.03InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1

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InChIKey

InChI 1.03UDQUVXUVXUGJFO-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-4-fluoro-1-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
OpenEye OEToolkits 1.9.2(3S)-7-fluoranyl-3-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]isoindol-1-amine

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PDB entries

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PDB-4azy:
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10)

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