BIRD-PRD_000213: motuporin

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000213
• 状態: 状態: REF ONLY
• 名称: motuporin

BIRD information

• タイプ: 環状ペプチド / 毒素
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• (-)-Motuporin (SciFinder)
• (2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-TRIMETHYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONADECANE-5,16-DICARBOXYLIC ACID (PubChem)
• (2S,5R,6S,9S,12S,13S,16R)-2-ethyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (PDB, PubChem)
• (2S,5R,6S,9S,12S,13S,16R)-2-ethyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (DrugBank)
• 1,4,8,11,15-Pentaazacyclononadecane, cyclic peptide deriv. (SciFinder)
• MOQ (PDB)
• MOTUPORIN (PubChem)
• Motuporin (DrugBank, SciFinder)
• Nodularin V (SciFinder)
• nodularin-V (DrugBank)

Annotation

• 分子機能: inhibitor of protein phosphatase-1 / 情報源: DOI:10.1021/jo982145i
• 分子機能: inhibitor of type 1 and type 2A protein phosphatases / 情報源: PubMed: 2174036
• 分子機能: potent tumor promoter / 情報源: PubMed: 2174896
• 分子機能: induce hepatocyte deformation / 情報源: PubMed: 2176489
• 分子機能: cytotoxin / 情報源: DOI:10.1016/S0040-4039(00)91674-5
• 分子機能: powerful liver tumor promoter / 情報源: PubMed: 9030574

由来

• marine sponge Thenonella swinhoie grey (無脊椎動物), Norine: NOR00825

External info

• DrugBank: DB04738
• ChemSpider: 4591878
• PubChem: 5494429
• PubChem: 8149093
• CAS: 141672-08-4
• http://ethesis.helsinki.fi

Family

MICROCYSTIN

Microcystin LR / motuporin / NODULARIN-R / DIHYDROMICROCYSTIN-LA / Microcystin-LR (MCLR) bound form

Chemical information

組成

組成式: C₄₀H₅₇N₅O₁₀ / 化学式量: 767.908

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(O)C2NC(=O)/C(=C/C)N(C(=O)CCC(NC(=O)C(C(\C=C\C(=C\C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)C(C)C)C)C(=O)O)C
• CACTVS 3.370: CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](NC(=O)[CH](C)[CH](NC(=O)C(=CC)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O)C(C)C
• OpenEye OEToolkits 1.7.6: CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(Cc2ccccc2)OC)C)C(C)C)C)C(=O)O

SMILES CANONICAL

• CACTVS 3.370: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)C(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O)C(C)C
• OpenEye OEToolkits 1.7.6: C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C)C(C)C)C)C(=O)O

InChI

• InChI 1.03: InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1

InChIKey

• InChI 1.03: GIRIHYQVGVTBIP-NJYUBDSESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
• OpenEye OEToolkits 1.7.6: (2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentakis(oxidanylidene)-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

PDBエントリ

全3件を表示しています

PDB-1evc:
NMR structure of CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR

PDB-1evd:
NMR structure of CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR

PDB-2bcd:
X-ray crystal structure of Protein Phosphatase-1 with the marine toxin motuporin bound