PRD_000239

N-acetyl-L-alpha-aspartyl-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide

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

PRD_000239 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1CP3.

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count61
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-L-alpha-aspartyl-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide
Systematic Name (OpenEye OEToolkits)(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-fluoranyl-4-oxidanylidene-pentanoic acid
FormulaC19 H29 F N4 O9
Molecular Weight476.453
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)O)C)C(C)C)CC(=O)O)C
SMILESCACTVS3.370CC(C)[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)CF
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)C(CC(=O)O)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C19H29FN4O9/c1-8(2)16(24-18(32)12(6-15(29)30)22-10(4)25)19(33)21-9(3)17(31)23-11(5-14(27)28)13(26)7-20/h8-9,11-12,16H,5-7H2,1-4H3,(H,21,33)(H,22,25)(H,23,31)(H,24,32)(H,27,28)(H,29,30)/t9-,11+,12?,16?/m0/s1
InChIKeyInChI1.03 YXORVUGPTYBNIK-DFEGOZKCSA-N

Related Resource References

Resource NameReference
PubChem 102068468