IVV/PRD_000664

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

Created: 2010-10-28
Last modified:  2021-03-01

IVV/PRD_000664 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1PPK.

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count3
Bond Count80
Aromatic Bond Count0
2D diagram of IVV
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Chemical Component Summary

Nameisovaleryl (IVA)-VAL-VAL-STA(P)-O-ET phosphinic acid analogue of statin
SynonymsPHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET
Systematic Name (OpenEye OEToolkits)(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
FormulaC24 H46 N3 O7 P
Molecular Weight519.612
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=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
SMILESCACTVS3.370CCOC(=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
SMILESOpenEye OEToolkits1.7.0CCOC(=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
Canonical SMILESCACTVS3.370 CCOC(=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
Canonical SMILESOpenEye OEToolkits1.7.0 CCOC(=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
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 GSDBAIBPJKAZKN-HJNYFJLDSA-N

Related Resource References

Resource NameReference
PubChem 447893