PQM

4-(pyridin-3-yl)benzoic acid

Created:	2019-08-21
Last modified:	2020-02-19

Find Related PDB Entry
2 entries where PQM 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	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	12

2D diagram of PQM

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(pyridin-3-yl)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-pyridin-3-ylbenzoic acid
Formula	C₁₂ H₉ N O₂
Molecular Weight	199.205
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cnc1)c2ccc(cc2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)c2cccnc2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)c2ccc(cc2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)c2cccnc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)c2ccc(cc2)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
InChIKey	InChI	1.03	GYUKEVKPDRXPAB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1515244

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.