ChemComp-R18: (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: R18
• 名称: 名称: (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one; 別称: METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE; R1881; 日化辞名称: R-1881
• ウィキペディア: ウィキペディア - Metribolone: Metribolone (developmental code R1881, also known as methyltrienolone) is a synthetic and orally active anabolic–androgenic steroid (AAS) and a 17α-alkylated nandrolone (19-nortestosterone) derivative which was never marketed for medical use but has been widely used in scientific research as a hot ligand in androgen receptor (AR) ligand binding assays (LBAs) and as a photoaffinity label for the AR. More precisely, metribolone is the 17α-methylated derivative of trenbolone...

Chemical information

組成

組成式: C₁₉H₂₄O₂ / 原子数: 45 / 化学式量: 284.393 / 形式電荷: 0

その他

1e3g

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: R18 / モデル座標のPDB-ID: 1E3G

履歴

作成	2000年6月15日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

• 外部リンク: UniChem / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / NMRShiftDB / 日化辞 / PubChem / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
• CACTVS 3.341: C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C
• OpenEye OEToolkits 1.5.0: CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O

SMILES CANONICAL

• CACTVS 3.341: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
• OpenEye OEToolkits 1.5.0: C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O

InChI

• InChI 1.03: InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

InChIKey

• InChI 1.03: CCCIJQPRIXGQOE-XWSJACJDSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one
• OpenEye OEToolkits 1.5.0: (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

PDBエントリ

全5件を表示しています

PDB-1e3g:
Human Androgen Receptor Ligand Binding in complex with the ligand metribolone (R1881)

PDB-1e3k:
Human Progesteron Receptor Ligand Binding Domain in complex with the ligand metribolone (R1881)

PDB-1xow:
Crystal structure of the human androgen receptor ligand binding domain bound with an androgen receptor NH2-terminal peptide, AR20-30, and R1881

PDB-1xq3:
Crystal structure of the human androgen receptor ligand binding domain bound with R1881

PDB-2ao6:
Crystal structure of the human androgen receptor ligand binding domain bound with TIF2(iii) 740-753 peptide and R1881