JA3

5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol

Created:	2014-10-26
Last modified:	2015-03-04

Find Related PDB Entry
1 entries where JA3 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	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	12

2D diagram of JA3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
Systematic Name (OpenEye OEToolkits)	5-ethyl-4-fluoranyl-2-(2-fluoranylpyridin-3-yl)oxy-phenol
Formula	C₁₃ H₁₁ F₂ N O₂
Molecular Weight	251.229
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc2ncccc2Oc1cc(F)c(cc1O)CC
SMILES	CACTVS	3.385	CCc1cc(O)c(Oc2cccnc2F)cc1F
SMILES	OpenEye OEToolkits	1.7.6	CCc1cc(c(cc1F)Oc2cccnc2F)O
Canonical SMILES	CACTVS	3.385	CCc1cc(O)c(Oc2cccnc2F)cc1F
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1cc(c(cc1F)Oc2cccnc2F)O
InChI	InChI	1.03	InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3
InChIKey	InChI	1.03	BJEMGBNLIALWCL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25020641
ChEMBL	CHEMBL2178291

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.