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- ChemComp-YXK: [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YXK
NameName: [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

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Chemical information

Composition
Formula: C7H6F3N3 / Number of atoms: 19 / Formula weight: 189.138 / Formal charge: 0
Others

7g8f

Type: non-polymer / PDB classification: HETAIN / Three letter code: YXK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G8F
History
Create componentJun 22, 2023
Initial releaseJul 12, 2023
External linksUniChem / ChemSpider / PubChem / ZINC / 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)Cn1ccnc1CC#N
CACTVS 3.385FC(F)(F)Cn1ccnc1CC#N
OpenEye OEToolkits 2.0.7c1cn(c(n1)CC#N)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Cn1ccnc1CC#N
OpenEye OEToolkits 2.0.7c1cn(c(n1)CC#N)CC(F)(F)F

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InChI

InChI 1.06InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2

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InChIKey

InChI 1.06WWHCIFNAXSSZJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
OpenEye OEToolkits 2.0.72-[1-[2,2,2-tris(fluoranyl)ethyl]imidazol-2-yl]ethanenitrile

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PDB entries

Showing all 2 items

PDB-7g8f:
ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1079168976

PDB-7h6m:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294)

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