AZ0/PRD_000439

aza-Leu epoxide inhibitor JCP598

Created:	2009-03-18
Last modified:	2024-09-27

AZ0/PRD_000439 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3GCD.

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	90
Chiral Atom Count	3
Bond Count	90
Aromatic Bond Count	6

2D diagram of AZ0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	aza-Leu epoxide inhibitor JCP598
Systematic Name (OpenEye OEToolkits)	ethyl (2S)-2-hydroxy-4-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)amino]-4-oxo-butanoate
Formula	C₃₀ H₄₈ N₄ O₈
Molecular Weight	592.724
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
SMILES	CACTVS	3.341	CCOC(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)O
Canonical SMILES	CACTVS	3.341	CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)[C@H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O
InChI	InChI	1.03	InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1
InChIKey	InChI	1.03	DDKYUZVIGXLULX-SDHOMARFSA-N

Related Resource References

Resource Name	Reference
PubChem	49866658

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.