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- ChemComp-32D: (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 32D
NameName: (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine

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Chemical information

Composition
Formula: C24H16F3N5 / Number of atoms: 48 / Formula weight: 431.413 / Formal charge: 0
Others

4b05

Type: non-polymer / PDB classification: HETAIN / Three letter code: 32D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B05
History
Create componentJun 28, 2012
Initial releaseOct 12, 2012
Modify descriptorSep 5, 2014
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

ACDLabs 12.01FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5
CACTVS 3.385NC1=N[C](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15
OpenEye OEToolkits 1.9.2c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15
OpenEye OEToolkits 1.9.2c1cc(cc(c1)[C@@]2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5

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InChI

InChI 1.03InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1

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InChIKey

InChI 1.03MRXBCEQZNKUUIP-DEOSSOPVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4b05:
Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease

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