ChemComp-OKA: OKADAIC ACID

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: OKA
• 名称: 名称: okadaic acid / 別称: 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN / 日化辞名称: オカダ酸
• コメント: 阻害剤, toxin*YM

Chemical information

組成

組成式: C₄₄H₆₈O₁₃ / 原子数: 125 / 化学式量: 805.003 / 形式電荷: 0

その他

1jk7

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: OKA / モデル座標のPDB-ID: 1JK7

履歴

作成	2001年7月24日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月13日

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

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7
• CACTVS 3.341: C[CH]1CC[C]2(CCCCO2)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[CH](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4[CH](O)C3=C
• OpenEye OEToolkits 1.5.0: CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C
• OpenEye OEToolkits 1.5.0: C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O

InChI

• InChI 1.03: InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

InChIKey

• InChI 1.03: QNDVLZJODHBUFM-WFXQOWMNSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
• OpenEye OEToolkits 1.5.0: (2R)-3-[(1R,4S,6R,10S)-10-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,4S,6S)-3-methyl-5,11-dioxaspiro[5.5]undecan-4-yl]butyl]-3-methylidene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[5,6-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-1-hydroxy-8-methyl-5,11-dioxaspiro[5.5]undec-7-en-4-yl]-2-hydroxy-2-methyl-propanoic acid

PDBエントリ

全4件を表示しています

PDB-1jk7:
CRYSTAL STRUCTURE OF THE TUMOR-PROMOTER OKADAIC ACID BOUND TO PROTEIN PHOSPHATASE-1

PDB-1u32:
Crystal structure of a Protein Phosphatase-1: Calcineurin Hybrid Bound to Okadaic Acid

PDB-2ie4:
Structure of the Protein Phosphatase 2A Core Enzyme Bound to okadaic acid

PDB-4wri:
Crystal structure of okadaic acid binding protein 2.1