VWT

4-cyanobenzenesulfonic acid

Created:	2023-04-12
Last modified:	2024-01-24

Find Related PDB Entry
1 entries where VWT 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	17
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of VWT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-cyanobenzenesulfonic acid
Systematic Name (OpenEye OEToolkits)	4-cyanobenzenesulfonic acid
Formula	C₇ H₅ N O₃ S
Molecular Weight	183.184
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)S(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)
InChIKey	InChI	1.06	SLBRSTXWIBNAOM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	4188202
CCDC/CSD	SAXCOK

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.