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- ChemComp-GZR: 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZR
NameName: 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Synonyms: E-2012

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Chemical information

Composition
Formula: C25H26FN3O2 / Number of atoms: 57 / Formula weight: 419.491 / Formal charge: 0
Others

7d8x

Type: non-polymer / PDB classification: HETAIN / Three letter code: GZR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D8X
History
Create componentOct 15, 2020
Initial releaseJan 27, 2021
Modify synonymsMar 1, 2021
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

CACTVS 3.385COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)C(C)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1

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InChIKey

InChI 1.03PUOAETJYKQITMO-LANLRWRYSA-N

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PDB entries

Showing all 1 items

PDB-7d8x:
CryoEM structure of human gamma-secretase in complex with E2012 and L685458

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