ChemComp-XE7: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: XE7
• 名称: 名称: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

Chemical information

組成

組成式: C₁₉H₁₉F₃N₆O₂ / 原子数: 49 / 化学式量: 420.388 / 形式電荷: 0

その他

7l0k

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: XE7 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7L0K

履歴

作成	2020年12月14日
公開	2021年5月19日

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

詳細

SMILES

• ACDLabs 12.01: c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
• CACTVS 3.385: C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
• OpenEye OEToolkits 2.0.7: Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
• OpenEye OEToolkits 2.0.7: Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1

InChIKey

• InChI 1.03: YOVYZOJIMZERTC-SNVBAGLBSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
• OpenEye OEToolkits 2.0.7: 3-[(1~{R})-1-[[3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1~{H}-pyrrol-2-yl]carbonylamino]ethyl]-1~{H}-pyrazole-5-carboxamide

PDBエントリ

全1件を表示しています

PDB-7l0k:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-carboxamide)