ChemComp-ENM: (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ENM
• 名称: 名称: (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3H-cyclopenta[A]phenanthren-3-one

Chemical information

組成

組成式: C₂₇H₃₆F₂O₃ / 原子数: 68 / 化学式量: 446.57 / 形式電荷: 0

• その他: タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: ENM / 理論座標の詳細: Corina V3.40

履歴

作成	2007年5月2日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / ChEMBL / DrugBank / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: Fc1cc(cc(F)c1)COCCC35C(C2CCC4C(C2CC3)(C)CCC(=O)C4)CCC5O
• CACTVS 3.341: C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(CCOCc5cc(F)cc(F)c5)[CH](O)CC[CH]34
• OpenEye OEToolkits 1.5.0: CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)CCOCc5cc(cc(c5)F)F

SMILES CANONICAL

• CACTVS 3.341: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(CCOCc5cc(F)cc(F)c5)[C@@H](O)CC[C@@H]34
• OpenEye OEToolkits 1.5.0: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CCOCc5cc(cc(c5)F)F

InChI

• InChI 1.03: InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey

• InChI 1.03: AJODXHGZHBERGJ-JLYQOUBASA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
• OpenEye OEToolkits 1.5.0: (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PDBエントリ

全1件を表示しています

PDB-2pnu:
Crystal structure of human androgen receptor ligand-binding domain in complex with EM-5744