ChemComp-4PT: (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOX...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4PT
• 名称: 名称: (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxy; 別称: DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE

Chemical information

組成

組成式: C₁₇H₃₆O₂₂P₄ / 原子数: 79 / 化学式量: 716.35 / 形式電荷: 0

その他

1w1g

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 4PT / モデル座標のPDB-ID: 1W1G

履歴

作成	2004年6月21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 / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
• CACTVS 3.341: CCCC(O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
• OpenEye OEToolkits 1.5.0: CCCC(O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.341: CCCC(O)O[C@H](COC(=O)CCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O
• OpenEye OEToolkits 1.5.0: CCC[C@@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

InChI

• InChI 1.03: InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1

InChIKey

• InChI 1.03: JPQZDANYJXWKKH-UASGXTILSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate
• OpenEye OEToolkits 1.5.0: [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-[(1S)-1-hydroxybutoxy]propyl] butanoate

PDBエントリ

全5件を表示しています

PDB-1w1g:
Crystal Structure of the PDK1 Pleckstrin Homology (PH) domain bound to DiC4-phosphatidylinositol (3,4,5)-trisphosphate

PDB-2z0p:
Crystal structure of PH domain of Bruton's tyrosine kinase

PDB-3w68:
Crystal structure of mouse alpha-tocopherol transfer protein in complex with alpha-tocopherol and phosphatidylinositol-(4,5)-bisphosphate

PDB-6fjc:
Human KIBRA C2 domain mutant C771A in complex with phosphatidylinositol 3,4,5-trisphosphate

PDB-7yis:
Crystal structure of N-terminal PH domain of ARAP3 protein in complex with inositol 1,3,4,5-tetrakisphosphate