LVS

4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE

Created:	2002-03-04
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where LVS is covalently linked to polymer or other heterogen groups

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	85
Chiral Atom Count	3
Bond Count	85
Aromatic Bond Count	6

2D diagram of LVS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[2-(4-hydroxy-3-iodo-5-nitro-phenyl)ethanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hex-1-en-3-yl]amino]-1-oxo-pentan-2-yl]pentanamide
Formula	C₂₈ H₄₃ I N₄ O₈ S
Molecular Weight	722.632
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(\C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C
SMILES	CACTVS	3.341	CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)C=C[S](C)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC(C=CS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1
InChIKey	InChI	1.03	RSYTXXARKSZDKY-PUHATCMVSA-N

Related Resource References

Resource Name	Reference
PubChem	90887350

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.