AW5

3-methyl-5-oxidanyl-benzoic acid

Created:	2017-08-24
Last modified:	2018-02-28

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1 entries where AW5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of AW5

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Chemical Component Summary
Name	3-methyl-5-oxidanyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	3-methyl-5-oxidanyl-benzoic acid
Formula	C₈ H₈ O₃
Molecular Weight	152.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(O)cc(c1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1)O)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1cc(O)cc(c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)
InChIKey	InChI	1.03	CFXOUQXGRQXUSE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	231756
ChEMBL	CHEMBL2146905

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.