ChemComp-T9Y: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: T9Y
• 名称: 名称: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; 日化辞名称: 5-(トリフルオロメチル)-1H-ピラゾ-ル-4-カルボン酸エチル

Chemical information

組成

組成式: C₇H₇F₃N₂O₂ / 原子数: 21 / 化学式量: 208.138 / 形式電荷: 0

その他

5qyf

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: T9Y / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5QYF

履歴

作成	2020年3月18日
公開	2020年6月10日

• 外部リンク: UniChem / ChemSpider / BindingDB / ChemicalBook / CompTox / 日化辞 / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: c1c(c(C(F)(F)F)nn1)C(OCC)=O
• CACTVS 3.385: CCOC(=O)c1cn[nH]c1C(F)(F)F
• OpenEye OEToolkits 2.0.7: CCOC(=O)c1cn[nH]c1C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: CCOC(=O)c1cn[nH]c1C(F)(F)F
• OpenEye OEToolkits 2.0.7: CCOC(=O)c1cn[nH]c1C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)

InChIKey

• InChI 1.03: VYXIHSAEOXPAEY-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• OpenEye OEToolkits 2.0.7: ethyl 5-(trifluoromethyl)-1~{H}-pyrazole-4-carboxylate

PDBエントリ

全5件を表示しています

PDB-5qyf:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry F02a

PDB-7ipt:
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment F02 from the F2X-Entry library

PDB-9hzh:
Protein kinase CK2 catalytic subunit alpha (CSNK2A1 gene product) in complex with F2X-Entry screen fragment F02 and CX-4945 (Silmitasertib)

PDB-9q8c:
Protein kinase CK2 catalytic subunit alpha' (CSNK2A2 gene product) in complex with F2X-Entry screen fragment F02

PDB-9rq7:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry F02