5M8

6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid

Created:	2015-10-22
Last modified:	2016-03-09

Find Related PDB Entry
3 entries where 5M8 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	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	17

2D diagram of 5M8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid
Formula	C₁₇ H₁₂ Cl N O₂
Molecular Weight	297.736
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
InChIKey	InChI	1.03	DTGFDMHLQGULMA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1738980
PubChem	626798
ChEMBL	CHEMBL1738980

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.