PRD_000238

Ac-Asp-Glu-Val-Asp-CMK

Created: 2012-04-30
Last modified:  2023-09-20

PRD_000238 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2J32.

Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count67
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAc-Asp-Glu-Val-Asp-CMK
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(3S)-5-chloranyl-1-oxidanyl-1,4-bis(oxidanylidene)pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC21 H31 Cl N4 O11
Molecular Weight550.944
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CCl)CC(=O)O)C(C)C)CCC(=O)O)CC(=O)O)C
SMILESCACTVS3.370CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)CCl
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCl)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](CC(O)=O)C(=O)CCl
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C21H31ClN4O11/c1-9(2)18(21(37)25-12(6-16(31)32)14(28)8-22)26-19(35)11(4-5-15(29)30)24-20(36)13(7-17(33)34)23-10(3)27/h9,11-13,18H,4-8H2,1-3H3,(H,23,27)(H,24,36)(H,25,37)(H,26,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyInChI1.03 ATNOUPFYBMVFLD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 9959259
ChEMBL CHEMBL1782265