6VC

~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide

Created: 2016-07-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count67
Aromatic Bond Count0
2D diagram of 6VC
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Chemical Component Summary

Name~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide
SynonymsDihydroeponemycin bound form
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide
FormulaC20 H40 N2 O6
Molecular Weight404.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)CCCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)[CH](O)[C](C)(O)CO
SMILESOpenEye OEToolkits2.0.5CC(C)CCCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C(C)(CO)O)O
Canonical SMILESCACTVS3.385 CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)(O)CO
Canonical SMILESOpenEye OEToolkits2.0.5 CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H]([C@](C)(CO)O)O
InChIInChI1.03 InChI=1S/C20H40N2O6/c1-13(2)8-6-7-9-17(25)21-16(11-23)19(27)22-15(10-14(3)4)18(26)20(5,28)12-24/h13-16,18,23-24,26,28H,6-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16-,18+,20-/m0/s1
InChIKeyInChI1.03 FMSNRWQINDLCNQ-YTXYEVPYSA-N

Related Resource References

Resource NameReference
PubChem 137348532