QDB

4-benzoylbenzoic acid

Created:	2022-06-07
Last modified:	2023-01-04

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1 entries where QDB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	12

2D diagram of QDB

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Chemical Component Summary
Name	4-benzoylbenzoic acid
Systematic Name (OpenEye OEToolkits)	4-(phenylcarbonyl)benzoic acid
Formula	C₁₄ H₁₀ O₃
Molecular Weight	226.227
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c1ccc(cc1)C(=O)c1ccccc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(=O)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(=O)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
InChIKey	InChI	1.03	IFQUPKAISSPFTE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	69147
ChEMBL	CHEMBL192648
CCDC/CSD	OPEHAU

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.