PRD_001118

Peptide aldehyde inhibitor Ac-DSFDQ-H

Created: 2012-09-12
Last modified:  2013-06-03

PRD_001118 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3SNB.

Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count5
Bond Count83
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePeptide aldehyde inhibitor Ac-DSFDQ-H
Systematic Name (OpenEye OEToolkits)(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
FormulaC27 H38 N6 O12
Molecular Weight638.624
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CO)Cc1ccccc1)CC(=O)O)CO
SMILESCACTVS3.370CC(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)CCC(N)=O
SMILESOpenEye OEToolkits1.7.6CC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)CO
Canonical SMILESCACTVS3.370 CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CO)CCC(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)CO
InChIInChI1.03 InChI=1S/C27H38N6O12/c1-14(36)29-18(10-22(38)39)26(44)33-20(13-35)27(45)31-17(9-15-5-3-2-4-6-15)25(43)32-19(11-23(40)41)24(42)30-16(12-34)7-8-21(28)37/h2-6,16-20,34-35H,7-13H2,1H3,(H2,28,37)(H,29,36)(H,30,42)(H,31,45)(H,32,43)(H,33,44)(H,38,39)(H,40,41)/t16-,17-,18+,19+,20+/m1/s1
InChIKeyInChI1.03 HYACKLDVAOZFRF-SLHNCBLASA-N

Related Resource References

Resource NameReference
PubChem 162533893