51J

2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID

Created:	2015-03-10
Last modified:	2015-04-08

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1 entries where 51J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of 51J

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Chemical Component Summary
Name	2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2-(but-2-ynylsulfamoyl)-4-sulfamoyl-benzoic acid
Formula	C₁₁ H₁₂ N₂ O₆ S₂
Molecular Weight	332.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C11H12N2O6S2/c1-2-3-6-13-21(18,19)10-7-8(20(12,16)17)4-5-9(10)11(14)15/h4-5,7,13H,6H2,1H3,(H,14,15)(H2,12,16,17)
InChIKey	InChI	1.03	GHPHHBCAYUNOIJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91667430

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.