JVK

(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid

Created:	2019-04-03
Last modified:	2021-02-03

Find Related PDB Entry
1 entries where JVK 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	35
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of JVK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
Formula	C₁₃ H₁₆ Cl N O₃ S
Molecular Weight	301.789
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl
Canonical SMILES	CACTVS	3.385	CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl
InChI	InChI	1.03	InChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKey	InChI	1.03	IKYARSKDJJAPDW-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	8891387

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.