BWW

4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid

Created:	2017-10-27
Last modified:	2018-11-07

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1 entries where BWW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	18

2D diagram of BWW

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Chemical Component Summary
Name	4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
Formula	C₁₉ H₁₄ F N O₆ S
Molecular Weight	403.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F
InChI	InChI	1.03	InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)
InChIKey	InChI	1.03	DDVUKRHRMBDQTD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	89648677

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.