ChemComp-TON: 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: TON
• 名称: 名称: 2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol; 日化辞名称: 2-[2-(4-tert-オクチルフェノキシ)エトキシ]エタノ-ル

Chemical information

組成

組成式: C₁₈H₃₀O₃ / 原子数: 51 / 化学式量: 294.429 / 形式電荷: 0

その他

1sez

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

履歴

作成	2004年3月3日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / ChEMBL / CompTox / HMDB / 日化辞 / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCO
• CACTVS 3.341: CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
• OpenEye OEToolkits 1.5.0: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO

SMILES CANONICAL

• CACTVS 3.341: CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
• OpenEye OEToolkits 1.5.0: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO

InChI

• InChI 1.03: InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3

InChIKey

• InChI 1.03: LBCZOTMMGHGTPH-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol
• OpenEye OEToolkits 1.5.0: 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol

PDBエントリ

全5件を表示しています

PDB-1sez:
Crystal Structure of Protoporphyrinogen IX Oxidase

PDB-6dxx:
Human N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

PDB-6dxz:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

PDB-6dy0:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) covalently bound to beta-lactam inhibitor ARN726, in presence of Triton X-100

PDB-6dy1:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) with fatty acid (myristate), in presence of Triton X-100