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

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: U0V
• 名称: 名称: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide

Chemical information

組成

組成式: C₁₄H₁₃FN₂O / 原子数: 31 / 化学式量: 244.264 / 形式電荷: 0

その他

5rgk

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: U0V / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5RGK

履歴

作成	2020年4月8日
公開	2020年4月15日

• 外部リンク: UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: c2(CCNC(c1c(F)cccc1)=O)ccncc2
• CACTVS 3.385: Fc1ccccc1C(=O)NCCc2ccncc2
• OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C(=O)NCCc2ccncc2)F

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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)

InChIKey

• InChI 1.03: HQJMILNSKHZGJL-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
• OpenEye OEToolkits 2.0.7: 2-fluoranyl-~{N}-(2-pyridin-4-ylethyl)benzamide

PDBエントリ

全4件を表示しています

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)