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- ChemComp-1Z7: N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Z7
NameName: N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-
Synonyms: IVA-VAL-VAL-LP(0)FOMe

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (R-(R*,S*))-N-(3-Methyl-1-oxobutyl)-L-valyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-L-valinamide (PubChem, ChemSpider)
  • (S)-2-[Hydroxy-((R)-3-methyl-1-{(S)-3-methyl-2-[(R)-3-methyl-2-(3-methyl-butrylamino)-butyrlamino]-butyrlamino}=butyl)-phophinoloxy]-3-phenyl-propionic acid methyl ester (Beilstein)
  • IVA-VAL-VAL-PLE-OPH (PubChem)
  • Isovaleryl-valyl-valyl-leucine phosphinate-3-phenyllactic acid methyl ester (PubChem, ChemSpider)
  • Iva-Val-Val-LeuP-(O)Phe-OMe (Beilstein)
  • Iva-val-val-leu(P)-(O)phe-ome (PubChem, ChemSpider)
  • Ivavvl(P)(O)fome (PubChem)
  • Ivavvl(P)(O)fomeP)-(O)phe-ome (ChemSpider)
  • L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-, (R-(R*,S*))- (PubChem, ChemSpider)
  • L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[(1R)-1-[hydroxy[(1S)-2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinyl]-3-methylbutyl]-(9CI) (Scifinder)
  • L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[1-[hydroxy[2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinyl]-3-methylbutyl]-, [R-(R*,S*)]- (Scifinder)
Annotation
  • Function: Inhibitor of PENICILLOPEPSINEC: 3.4.23.20 / Info source: PubMed: 1606144
  • Function: inhibitor of aspartyl proteinases / Info source: PubChem
External info
FamilyIVA-VV/N-based-phosphonate-containing inhibitors

IVA VAL VAL P0L ALA MA / IVA-VAL-VAL-LEU(P)-(O)PHE-OME

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Chemical information

Composition
Formula: C30H50N3O8P / Number of atoms: 92 / Formula weight: 611.707 / Formal charge: 0
Others

1ppl

IVA

VAL

VAL

ZPH

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1Z7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PPL / Model coordinates details: not provided / Subcomponent: IVA, VAL, VAL, ZPH
History
Create componentAug 19, 2008
Other modificationOct 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)C(C)C)C(C)C)CC(C)C
CACTVS 3.370COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC

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InChI

InChI 1.03InChI=1S/C30H50N3O8P/c1-18(2)15-24(34)31-26(20(5)6)29(36)33-27(21(7)8)28(35)32-25(16-19(3)4)42(38,39)41-23(30(37)40-9)17-22-13-11-10-12-14-22/h10-14,18-21,23,25-27H,15-17H2,1-9H3,(H,31,34)(H,32,35)(H,33,36)(H,38,39)/t23-,25+,26-,27-/m0/s1

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InChIKey

InChI 1.03ZZHDLOZXEAHENM-KMQNXVAFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-valinamide
OpenEye OEToolkits 1.7.0[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]butyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-1ppl:
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION-STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHORUS-CONTAINING PEPTIDE ANALOGUES

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