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- ChemComp-U0V: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: U0V
NameName: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide

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Chemical information

Composition
Formula: C14H13FN2O / Number of atoms: 31 / Formula weight: 244.264 / Formal charge: 0
Others

5rgk

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RGK
History
Create componentApr 8, 2020
Initial releaseApr 15, 2020
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 12.01c2(CCNC(c1c(F)cccc1)=O)ccncc2
CACTVS 3.385Fc1ccccc1C(=O)NCCc2ccncc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCCc2ccncc2)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1C(=O)NCCc2ccncc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCCc2ccncc2)F

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InChI

InChI 1.03InChI=1S/C14H13FN2O/c15-13-4-2-1-3-12(13)14(18)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,18)

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InChIKey

InChI 1.03HQJMILNSKHZGJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
OpenEye OEToolkits 2.0.72-fluoranyl-~{N}-(2-pyridin-4-ylethyl)benzamide

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PDB entries

Showing all 4 items

PDB-5rgk:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426)

PDB-5rwn:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1310876699

PDB-5slw:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1310876699

PDB-7h7i:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z606937774 (CHIKV_MacB-x0824)

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