JNG

[(4-chlorophenyl)sulfanyl]acetic acid

Created:	2018-09-11
Last modified:	2018-10-10

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2 entries where JNG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of JNG

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Chemical Component Summary
Name	[(4-chlorophenyl)sulfanyl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-(4-chlorophenyl)sulfanylethanoic acid
Formula	C₈ H₇ Cl O₂ S
Molecular Weight	202.658
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CSc1ccc(Cl)cc1
SMILES	CACTVS	3.385	OC(=O)CSc1ccc(Cl)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1SCC(=O)O)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)CSc1ccc(Cl)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1SCC(=O)O)Cl
InChI	InChI	1.03	InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey	InChI	1.03	YPKLXLYGMAWXDO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	55471
ChEMBL	CHEMBL369615
CCDC/CSD	CEXQAY
COD	2212076

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.