HH0/PRD_000657

IVA VAL VAL P0L ALA MA

Created:2010-11-02
Last modified:  2021-03-01

HH0/PRD_000657 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1QRP.

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Chemical Details

Formal Charge0
Atom Count112
Chiral Atom Count6
Bond Count112
Aromatic Bond Count6
2D diagram of HH0

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Chemical Component Summary

NameIVA VAL VAL P0L ALA MA
SynonymsIVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME
Systematic Name (OpenEye OEToolkits)[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-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
FormulaC36 H60 N5 O10 P
Molecular Weight753.863
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)C(NC(=O)C(NC(=O)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)Cc1ccccc1)C)C
SMILESCACTVS3.370COC(=O)[CH](C)NC(=O)[CH](C)NC(=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
SMILESOpenEye OEToolkits1.7.0CC(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)NC(C)C(=O)NC(C)C(=O)OC
Canonical SMILESCACTVS3.370 COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=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
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@@H](C(=O)N[C@@H](C)C(=O)OC)NC(=O)[C@H](Cc1ccccc1)O[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/C36H60N5O10P/c1-20(2)17-28(42)39-30(22(5)6)35(46)41-31(23(7)8)34(45)40-29(18-21(3)4)52(48,49)51-27(19-26-15-13-12-14-16-26)33(44)37-24(9)32(43)38-25(10)36(47)50-11/h12-16,20-25,27,29-31H,17-19H2,1-11H3,(H,37,44)(H,38,43)(H,39,42)(H,40,45)(H,41,46)(H,48,49)/t24-,25-,27-,29+,30-,31-/m0/s1
InChIKeyInChI1.03 CEPZPGMVMASQKU-ORDNGIEBSA-N

Related Resource References

Resource NameReference
PubChem 14731063