8PU

5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide

Created:	2017-08-24
Last modified:	2018-06-13

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1 entries where 8PU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	16

2D diagram of 8PU

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Chemical Component Summary
Name	5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	5-bromanyl-2-methoxy-~{N}-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
Formula	C₁₅ H₁₃ Br N₂ O₅ S
Molecular Weight	413.243
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br
Canonical SMILES	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br
InChI	InChI	1.03	InChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3
InChIKey	InChI	1.03	DNDCWZOTYLDTCC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135567378

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.