ChemComp-D1E: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: D1E
• 名称: 名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol

Chemical information

組成

組成式: C₂₆H₂₈F₂N₄O₂ / 原子数: 62 / 化学式量: 466.523 / 形式電荷: 0

その他

7sxh

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: D1E / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7SXH

履歴

作成	2021年11月24日
公開	2023年6月14日

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

詳細

SMILES

• ACDLabs 12.01: Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21
• CACTVS 3.385: CC[C]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[CH](O)CC(C)(C)[CH]5F
• OpenEye OEToolkits 2.0.7: CCC1(c2c[nH]nc2NC3=C1C(CC(C3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC

SMILES CANONICAL

• CACTVS 3.385: CC[C@]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H](O)CC(C)(C)[C@H]5F
• OpenEye OEToolkits 2.0.7: CCC1(c2c[nH]nc2NC3=C1[C@@H](CC([C@H]3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC

InChI

• InChI 1.03: InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1

InChIKey

• InChI 1.03: GJDJJBSZMSTRQF-LZECLLPCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
• OpenEye OEToolkits 2.0.7: (5~{R},8~{R})-4-ethyl-8-fluoranyl-4-[3-(3-fluoranyl-5-methoxy-pyridin-4-yl)phenyl]-7,7-dimethyl-5,6,8,9-tetrahydro-2~{H}-pyrazolo[3,4-b]quinolin-5-ol

PDBエントリ

全2件を表示しています

PDB-7sxg:
BIO-8546 bound GSK3alpha-axin complex

PDB-7sxh:
BIO-8546 bound GSK3beta-axin complex