23J

oxo(2-sulfanylphenyl)acetic acid

Created:	2013-08-26
Last modified:	2014-06-18

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1 entries where 23J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of 23J

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Chemical Component Summary
Name	oxo(2-sulfanylphenyl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-oxidanylidene-2-(2-sulfanylphenyl)ethanoic acid
Formula	C₈ H₆ O₃ S
Molecular Weight	182.196
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1S)C(=O)O
SMILES	CACTVS	3.385	OC(=O)C(=O)c1ccccc1S
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)C(=O)O)S
Canonical SMILES	CACTVS	3.385	OC(=O)C(=O)c1ccccc1S
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)C(=O)O)S
InChI	InChI	1.03	InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11)
InChIKey	InChI	1.03	QAZZLGCIPWJVRJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54218704

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.