ChemComp-U9U: 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: U9U
• 名称: 名称: 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide

Chemical information

組成

組成式: C₂₀H₁₇F₃N₄O₃ / 原子数: 47 / 化学式量: 418.369 / 形式電荷: 0

その他

8e21

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: U9U / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8E21

履歴

作成	2022年8月15日
公開	2022年9月14日

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
• CACTVS 3.385: OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
• OpenEye OEToolkits 2.0.7: c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
• OpenEye OEToolkits 2.0.7: c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F

InChI

• InChI 1.06: InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)

InChIKey

• InChI 1.06: FACMTIGIIYGQOE-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
• OpenEye OEToolkits 2.0.7: 5-oxidanyl-4-oxidanylidene-~{N}-(2-pyridin-4-ylethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-6-carboxamide

PDBエントリ

全2件を表示しています

PDB-8e21:
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034

PDB-8e4s:
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034