JL1

2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid

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

Find Related PDB Entry
1 entries where JL1 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	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	12

2D diagram of JL1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid
Formula	C₁₃ H₁₁ N O₂ S
Molecular Weight	245.297
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cnc(Sc1ccc(cc1)C)c(C(=O)O)c2
SMILES	CACTVS	3.385	Cc1ccc(Sc2ncccc2C(O)=O)cc1
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)Sc2c(cccn2)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(Sc2ncccc2C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)Sc2c(cccn2)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKey	InChI	1.03	VEZNUKVMXCLWMM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	725031
ChEMBL	CHEMBL1625667

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.