JTU

6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid

Created:	2013-04-02
Last modified:	2014-03-26

Find Related PDB Entry
1 entries where JTU 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	45
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	17

2D diagram of JTU

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-bromanyl-2-[4-[(2R)-butan-2-yl]phenyl]-3-methyl-quinoline-4-carboxylic acid
Formula	C₂₁ H₂₀ Br N O₂
Molecular Weight	398.293
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC
SMILES	CACTVS	3.370	CC[CH](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
Canonical SMILES	CACTVS	3.370	CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKey	InChI	1.03	YMJMVVCOCCXSSD-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	7026732

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.