F54

2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid

Created:	2018-02-27
Last modified:	2018-05-23

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1 entries where F54 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	23

2D diagram of F54

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Chemical Component Summary
Name	2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-[4-(2-chloranyl-6-methyl-pyridin-3-yl)phenyl]-6-fluoranyl-3-methyl-quinoline-4-carboxylic acid
Formula	C₂₃ H₁₆ Cl F N₂ O₂
Molecular Weight	406.837
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1ccc(C)nc1Cl)ccc(cc2)c4nc3ccc(F)cc3c(c4C)C(=O)O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C
Canonical SMILES	CACTVS	3.385	Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)
InChIKey	InChI	1.03	NPMKPVGSRBWMIO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4228971
PubChem	133107894
ChEMBL	CHEMBL4228971

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.