AVA

3-pyridin-2-ylbenzoic acid

Created:	2017-07-27
Last modified:	2018-01-10

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1 entries where AVA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	12

2D diagram of AVA

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Chemical Component Summary
Name	3-pyridin-2-ylbenzoic acid
Systematic Name (OpenEye OEToolkits)	3-pyridin-2-ylbenzoic acid
Formula	C₁₂ H₉ N O₂
Molecular Weight	199.205
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)c2ccccn2
SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)c2cccc(c2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)c2ccccn2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)c2cccc(c2)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15)
InChIKey	InChI	1.03	IRXFQXMHMRTLIR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5152592
ChEMBL	CHEMBL4172180

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.