XU4

N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide

Created:	2021-01-13
Last modified:	2021-07-07

Find Related PDB Entry
1 entries where XU4 is found as a standalone ligand

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	63
Chiral Atom Count	4
Bond Count	64
Aromatic Bond Count	6

2D diagram of XU4

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide
Systematic Name (OpenEye OEToolkits)	[(1~{S})-1-phenylethyl] ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
Formula	C₂₂ H₃₃ N₃ O₅
Molecular Weight	419.515
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(C(CC(CO)NC(C(CC(C)C)NC(OC(C)c1ccccc1)=O)=O)CCN2)=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC(C)c2ccccc2
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
InChI	InChI	1.03	InChI=1S/C22H33N3O5/c1-14(2)11-19(25-22(29)30-15(3)16-7-5-4-6-8-16)21(28)24-18(13-26)12-17-9-10-23-20(17)27/h4-8,14-15,17-19,26H,9-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1
InChIKey	InChI	1.03	TTWGQXYYGIKZJA-WNHJNPCNSA-N

Related Resource References

Resource Name	Reference
PubChem	156022798

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.