ChemComp-QO9: 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: QO9
• 名称: 名称: 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione; 日化辞名称: TSAO-T

Chemical information

組成

組成式: C₂₄H₄₃N₃O₈SSi₂ / 原子数: 81 / 化学式量: 589.85 / 形式電荷: 0

その他

3qo9

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: QO9 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3QO9

履歴

作成	2011年2月15日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / BindingDB / ChEMBL / 日化辞 / PubChem / PubChem_TPharma / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C1C(=CN(C(=O)N1)C3OC(C2(OS(=O)(=O)C=C2N)C3O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C)C
• CACTVS 3.370: CC1=CN([CH]2O[CH](CO[Si](C)(C)C(C)(C)C)[C]3(O[S](=O)(=O)C=C3N)[CH]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O
• OpenEye OEToolkits 1.7.0: CC1=CN(C(=O)NC1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C

SMILES CANONICAL

• CACTVS 3.370: CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O
• OpenEye OEToolkits 1.7.0: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C

InChI

• InChI 1.03: InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1

InChIKey

• InChI 1.03: YMSLYTIPSGCZRM-DSPLJNTKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
• OpenEye OEToolkits 1.7.0: 1-[(5R,6R,8R,9R)-4-azanyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-pyrimidine-2,4-dione

PDBエントリ

全1件を表示しています

PDB-3qo9:
Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with TSAO-T, a non-nucleoside RT inhibitor (NNRTI)