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- BIRD-PRD_000214: NODULARIN-R -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000214
StatusStatus: REF ONLY
NameNODULARIN-R

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BIRD information

TypeOligopeptide / Toxin
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Nodularin (PubChem)
Annotation
  • Function: inhibitor of Serine/threonine-protein phosphatase PP1, EC: 3.1.3.16EC: inhibitor of Serine/threonine-protein phosphatase PP1, EC: 3.1.3.16 / Info source: PubMed: 18992256
Source
External info
FamilyMICROCYSTIN

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

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Chemical information

Composition
Formula: C41H61N8O10 / Formula weight: 825.971
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=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)CCCNC(=[NH2+])/N)C)C(=O)O)C
CACTVS 3.370CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](CCCNC(N)=[NH2+])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
OpenEye OEToolkits 1.7.6CC=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)CCCNC(=[NH2+])N)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])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
OpenEye OEToolkits 1.7.6C/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)CCCNC(=[NH2+])N)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p+1/b17-16-,23-21?,31-8-/t24-,25+,26-,28-,29+,30+,32-,34?/m0/s1

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InChIKey

InChI 1.03IXBQSRWSVIBXNC-KQQPBWNMSA-O

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SYSTEMATIC NAME

ACDLabs 12.01amino[(3-{(2Z,5S,6S,9R,12S,13R,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-9-yl}propyl)amino]methaniminium
OpenEye OEToolkits 1.7.6[azanyl-[3-[(2Z,5R,6S,9S,12S,13S,16R)-5,16-dicarboxy-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)-1,4,8,11,15-pentazacyclononadec-9-yl]propylamino]methylidene]azanium

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PDB entries

Showing all 2 items

PDB-3e7a:
Crystal Structure of Protein Phosphatase-1 Bound to the natural toxin Nodularin-R

PDB-3egh:
Crystal structure of a complex between Protein Phosphatase 1 alpha (PP1), the PP1 binding and PDZ domains of Spinophilin and the small natural molecular toxin Nodularin-R

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