ChemComp-Z3N: 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobut...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: Z3N
• 名称: 名称: 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one

Chemical information

組成

組成式: C₃₀H₃₄F₃N₅O / 原子数: 73 / 化学式量: 537.619 / 形式電荷: 0

その他

8gcy

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: Z3N / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8GCY

履歴

作成	2023年3月6日
公開	2023年3月22日

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

詳細

SMILES

• ACDLabs 12.01: Cn1cnnc1C1(CC(C)C1)c1cc(ccc1)N1Cc2c(cc(cc2C(F)(F)F)CN2CCCC(C)C2)C1=O
• CACTVS 3.385: C[CH]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C
• OpenEye OEToolkits 2.0.7: CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C

SMILES CANONICAL

• CACTVS 3.385: C[C@H]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C
• OpenEye OEToolkits 2.0.7: C[C@H]1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C

InChI

• InChI 1.06: InChI=1S/C30H34F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28-35-34-18-36(28)3/h4,7-8,10-12,18-20H,5-6,9,13-17H2,1-3H3/t19-,20-,29+/m0/s1

InChIKey

• InChI 1.06: HUOLMBXGHHSYHC-QWQFASRJSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
• OpenEye OEToolkits 2.0.7: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3~{H}-isoindol-1-one

PDBエントリ

全2件を表示しています

PDB-8gcy:
Co-crystal structure of CBL-B in complex with N-Aryl isoindolin-1-one inhibitor

PDB-8qnh:
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23)