5BL

8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid

Created:	2015-09-02
Last modified:	2015-10-07

Find Related PDB Entry
1 entries where 5BL 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	44
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	27

2D diagram of 5BL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	8-naphthalen-1-yl-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid
Formula	C₂₄ H₁₆ N₂ O₂
Molecular Weight	364.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(nc1)c2cc(c3c(c2)ccc(n3)C(=O)O)c5cccc4c5cccc4
SMILES	CACTVS	3.385	OC(=O)c1ccc2cc(cc(c3cccc4ccccc34)c2n1)c5[nH]ccc5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cccc2c3cc(cc4c3nc(cc4)C(=O)O)c5ccc[nH]5
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc2cc(cc(c3cccc4ccccc34)c2n1)c5[nH]ccc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cccc2c3cc(cc4c3nc(cc4)C(=O)O)c5ccc[nH]5
InChI	InChI	1.03	InChI=1S/C24H16N2O2/c27-24(28)22-11-10-16-13-17(21-9-4-12-25-21)14-20(23(16)26-22)19-8-3-6-15-5-1-2-7-18(15)19/h1-14,25H,(H,27,28)
InChIKey	InChI	1.03	RSHSGQQZDAKAOC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44208411

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.