ChemComp-QQP: N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluor...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: QQP
• 名称: 名称: N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide

Chemical information

組成

組成式: C₁₉H₁₅F₃N₈O₃ / 原子数: 48 / 化学式量: 460.369 / 形式電荷: 0

その他

6v6x

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: QQP / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6V6X

履歴

作成	2019年12月9日
公開	2020年12月9日

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

詳細

SMILES

• ACDLabs 12.01: n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2)=O)O)=O)c4c3c(N)ncn4
• CACTVS 3.385: Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12
• OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12
• OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C19H15F3N8O3/c20-19(21,22)10-4-2-1-3-9(10)15-28-11(13(31)18(33)29-15)17(32)24-5-6-30-8-27-12-14(23)25-7-26-16(12)30/h1-4,7-8,31H,5-6H2,(H,24,32)(H2,23,25,26)(H,28,29,33)

InChIKey

• InChI 1.03: ZTWYJHUWLVITMU-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
• OpenEye OEToolkits 2.0.7: ~{N}-[2-(6-aminopurin-9-yl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrimidine-4-carboxamide

PDBエントリ

全2件を表示しています

PDB-6v6x:
The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000988632

PDB-6v9e:
The crystal structure of the 2009 H1N1 PA endonuclease wild type in complex with SJ000988632