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- ChemComp-IVV: N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVV
NameName: N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
Synonyms: PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2-ethoxy-2-oxoethyl)-[(1R)-3-methyl-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino] butanoyl]amino]butyl]phosphinic acid (PubChem)
  • IVA-VAL-VAL-PTA-OET (PDB)
Annotation
  • Function: Inhibitor of PENICILLOPEPSINEC: 3.4.23.20 / Info source: PubMed: 1606144
External info
FamilyIVA-VV-STA-Phosphinic acid inhibitors

isovaleryl (IVA)-VAL-VAL-STA(P)-O-ET phosphinic acid analogue of statin

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Chemical information

Composition
Formula: C24H46N3O7P / Number of atoms: 81 / Formula weight: 519.612 / Formal charge: 0
Others

1ppk

IVA

VAL

VAL

PT0

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: IVV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PPK / Subcomponent: IVA, VAL, VAL, PT0
History
Create componentOct 28, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC
CACTVS 3.370CCOC(=O)C[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 1.7.0CCOC(=O)CP(=O)(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)C[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 1.7.0CCOC(=O)C[P@](=O)([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O

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InChI

InChI 1.03InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1

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InChIKey

InChI 1.03GSDBAIBPJKAZKN-HJNYFJLDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
OpenEye OEToolkits 1.7.0(2-ethoxy-2-oxo-ethyl)-[(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-1ppk:
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHOROUS-CONTAINING PEPTIDE ANALOGUES

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