ChemComp-HJ4: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethy...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: HJ4
• 名称: 名称: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

Chemical information

組成

組成式: C₃₂H₄₁NO₂ / 原子数: 76 / 化学式量: 471.673 / 形式電荷: 0

その他

6dxk

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: HJ4 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6DXK

履歴

作成	2018年7月3日
公開	2018年10月3日

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

詳細

SMILES

• ACDLabs 12.01: C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O
• CACTVS 3.385: CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24
• OpenEye OEToolkits 2.0.6: CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C

SMILES CANONICAL

• CACTVS 3.385: CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24
• OpenEye OEToolkits 2.0.6: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C

InChI

• InChI 1.03: InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1

InChIKey

• InChI 1.03: MKYOYWSMPLRHDW-SSKMXYOESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
• OpenEye OEToolkits 2.0.6: (8~{S},11~{R},13~{S},14~{S},17~{S})-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-17-oxidanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

PDBエントリ

全1件を表示しています

PDB-6dxk:
Glucocorticoid Receptor in complex with Compound 11