ChemComp-ZWA: N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)aze...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ZWA
• 名称: 名称: N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide

Chemical information

組成

組成式: C₂₉H₂₇F₆N₃O₂ / 原子数: 67 / 化学式量: 563.534 / 形式電荷: 0

その他

8se6

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: ZWA / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8SE6

履歴

作成	2023年4月10日
公開	2023年10月11日

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

詳細

SMILES

• ACDLabs 12.01: FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)CC(F)(F)F)C(=O)N(C)C
• CACTVS 3.385: CN(C)C(=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
• OpenEye OEToolkits 2.0.7: CN(C)C(=O)C(c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
• OpenEye OEToolkits 2.0.7: CN(C)C(=O)[C@H](c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F

InChI

• InChI 1.06: InChI=1S/C29H27F6N3O2/c1-37(2)27(40)25(20-6-5-7-22(14-20)38-16-18(17-38)15-28(30,31)32)36-26(39)24-9-4-3-8-23(24)19-10-12-21(13-11-19)29(33,34)35/h3-14,18,25H,15-17H2,1-2H3,(H,36,39)/t25-/m0/s1

InChIKey

• InChI 1.06: DGNFHHFZLNEVEL-VWLOTQADSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
• OpenEye OEToolkits 2.0.7: ~{N}-[(1~{S})-2-(dimethylamino)-2-oxidanylidene-1-[3-[3-[2,2,2-tris(fluoranyl)ethyl]azetidin-1-yl]phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide

PDBエントリ

全1件を表示しています

PDB-8se6:
NKG2D complexed with inhibitor 36