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- ChemComp-I6X: 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: I6X
NameName: 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one

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Chemical information

Composition
Formula: C30H25FN4O / Number of atoms: 61 / Formula weight: 476.544 / Formal charge: 0
Others

4b00

Type: non-polymer / PDB classification: HETAIN / Three letter code: I6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B00
History
Create componentJun 27, 2012
Initial releaseOct 12, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / 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 12.01O=C1C(=CC(=CN1CC)C3(N=C(N)c2c3cccc2F)c5cccc(c4cc(C#CC)cnc4)c5)C
CACTVS 3.385CCN1C=C(C=C(C)C1=O)[C]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC
OpenEye OEToolkits 1.9.2CCN1C=C(C=C(C1=O)C)C2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC

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SMILES CANONICAL

CACTVS 3.385CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC
OpenEye OEToolkits 1.9.2CCN1C=C(C=C(C1=O)C)[C@]2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC

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InChI

InChI 1.03InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1

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InChIKey

InChI 1.03TUGLMYZSOPKJOA-PMERELPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(1R)-3-amino-4-fluoro-1-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}-1H-isoindol-1-yl]-1-ethyl-3-methylpyridin-2(1H)-one
OpenEye OEToolkits 1.9.25-[(1R)-3-azanyl-4-fluoranyl-1-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]isoindol-1-yl]-1-ethyl-3-methyl-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-4b00:
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)

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