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- BIRD-PRD_000347: 1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000347
StatusStatus: REF ONLY
Name1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: hexapeptide phosphonate inhibitor of KSHV PROTEASE / Info source: PubMed: 17870089
External info
FamilyPVYtQA-phosphonate inhibitor

1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide

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Chemical information

Composition
Formula: C33H52N7O11P / Formula weight: 753.78
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(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C)P(=O)(O)O)CCC(=O)N)C(C)(C)C)Cc1ccc(O)cc1)C(C)C)C2N(C=O)CCC2
CACTVS 3.370CC(C)[CH](NC(=O)[CH]1CCCN1C=O)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C)[P](O)(O)=O)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(=O)NC(CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)C2CCCN2C=O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[P](O)(O)=O)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)[C@@H]2CCCN2C=O

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InChI

InChI 1.03InChI=1S/C33H52N7O11P/c1-18(2)26(38-30(46)24-8-7-15-40(24)17-41)31(47)37-23(16-20-9-11-21(42)12-10-20)29(45)39-27(33(4,5)6)32(48)36-22(13-14-25(34)43)28(44)35-19(3)52(49,50)51/h9-12,17-19,22-24,26-27,42H,7-8,13-16H2,1-6H3,(H2,34,43)(H,35,44)(H,36,48)(H,37,47)(H,38,46)(H,39,45)(H2,49,50,51)/t19-,22-,23-,24?,26?,27-/m0/s1

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InChIKey

InChI 1.03DDIWSJAHKWDJCA-KINCCLNCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-formyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1S)-1-phosphonoethyl]-L-glutamamide
OpenEye OEToolkits 1.7.61-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-methanoylpyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3,3-dimethyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-2pbk:
Crystal structure of KSHV protease in complex with hexapeptide phosphonate inhibitor

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