ChemComp-T78: (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethy...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: T78
• 名称: 名称: (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide

Chemical information

組成

組成式: C₂₀H₁₉ClF₄N₆O₄ / 原子数: 54 / 化学式量: 518.849 / 形式電荷: 0

その他

8dhg

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: T78 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8DHG

履歴

作成	2022年7月19日
公開	2022年8月17日

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

詳細

SMILES

• ACDLabs 12.01: Cc1ccnc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
• CACTVS 3.385: CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO
• OpenEye OEToolkits 2.0.7: CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c(ccnc3Cl)C)F)CO

SMILES CANONICAL

• CACTVS 3.385: CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO
• OpenEye OEToolkits 2.0.7: CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc3c(ccnc3Cl)C)F)CO

InChI

• InChI 1.06: InChI=1S/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1

InChIKey

• InChI 1.06: XEDJGCIOZDHXOR-JTQLQIEISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
• OpenEye OEToolkits 2.0.7: ~{N}-(2-chloranyl-4-methyl-pyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyridine-3-carboxamide

PDBエントリ

全1件を表示しています

PDB-8dhg:
DHODH IN COMPLEX WITH LIGAND 19