ChemComp-U6D: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethox...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: U6D
• 名称: 名称: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

Chemical information

組成

組成式: C₂₈H₃₃F₄N₃O / 原子数: 69 / 化学式量: 503.575 / 形式電荷: 0

その他

6wok

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: U6D / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6WOK

履歴

作成	2020年4月27日
公開	2020年7月1日

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

詳細

SMILES

• ACDLabs 12.01: C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)cc4F)F)N(CC(F)(C)C)C5C
• CACTVS 3.385: C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
• OpenEye OEToolkits 2.0.7: CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F

SMILES CANONICAL

• CACTVS 3.385: C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
• OpenEye OEToolkits 2.0.7: C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F

InChI

• InChI 1.03: InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1

InChIKey

• InChI 1.03: YENNSFZGAPUOQB-XGCWNURASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
• OpenEye OEToolkits 2.0.7: (1~{R},3~{R})-1-[2,6-bis(fluoranyl)-4-[2-[3-(fluoranylmethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

PDBエントリ

全1件を表示しています

PDB-6wok:
Crystal structure of estrogen receptor alpha in complex with receptor degrader 6