VNK/PRD_000904

N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE

Created:2012-11-01
Last modified:  2024-09-27

VNK/PRD_000904 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4HNP.

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count4
Bond Count87
Aromatic Bond Count0
2D diagram of VNK
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Chemical Component Summary

NameN-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE
Synonymsvinylketone carmaphycin analogue VNK1, double bound form
Systematic Name (OpenEye OEToolkits)(2S)-N-[(3S,4S)-2,6-dimethyl-3-oxidanyl-heptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide
FormulaC27 H52 N4 O5
Molecular Weight512.726
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
SMILESCACTVS3.370CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)C(C)C
SMILESOpenEye OEToolkits1.7.6CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)C)O
Canonical SMILESCACTVS3.370 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C(C)C)O
InChIInChI1.03 InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1
InChIKeyInChI1.03 NHNWMUWCUHYJIR-NBMBROAQSA-N

Related Resource References

Resource NameReference
PubChem 137350125