PRD_000422

Ac-Asp-Glu-Val-Asp-Aldehyde

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000422 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2H5I.

Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count4
Bond Count66
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAc-Asp-Glu-Val-Asp-Aldehyde
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC20 H32 N4 O11
Molecular Weight504.488
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)C(C)C
SMILESCACTVS3.370CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(CC(=O)O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C20H32N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h9,11-13,17,25H,4-8H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)
InChIKeyInChI1.03 RVYBZDAJEFLRMC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 23585858