ChemComp-HC7: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphen...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: HC7
• 名称: 名称: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium; 別称: 2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium

Chemical information

組成

組成式: C₂₄H₃₅N₂O₇P / 原子数: 69 / 化学式量: 494.518 / 形式電荷: 2

その他

3feg

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: HC7 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3FEG

履歴

作成	2008年12月4日
aromatic_flag"を修正	2011年6月4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 / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3
• CACTVS 3.341: C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C]3(O)C[N+](C)(C)CCO3
• OpenEye OEToolkits 1.5.0: C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C

SMILES CANONICAL

• CACTVS 3.341: C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3
• OpenEye OEToolkits 1.5.0: C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C

InChI

• InChI 1.03: InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1

InChIKey

• InChI 1.03: MERLSFHNUMSODQ-XMMPIXPASA-P

SYSTEMATIC NAME

• ACDLabs 10.04: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
• OpenEye OEToolkits 1.5.0: [2-[4-[4-[(2S)-2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl]phenyl]phenyl]-2-oxo-ethyl]-dimethyl-(2-phosphonooxyethyl)azanium

PDBエントリ

全2件を表示しています

PDB-3feg:
Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide

PDB-3lq3:
Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide