NKB

5,6,7-tris(bromanyl)-1~{H}-benzotriazole

Created:	2019-12-03
Last modified:	2020-12-16

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1 entries where NKB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	14
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	10

2D diagram of NKB

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Chemical Component Summary
Name	5,6,7-tris(bromanyl)-1~{H}-benzotriazole
Systematic Name (OpenEye OEToolkits)	5,6,7-tris(bromanyl)-1~{H}-benzotriazole
Formula	C₆ H₂ Br₃ N₃
Molecular Weight	355.812
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Brc1cc2nn[nH]c2c(Br)c1Br
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(c(c(c1Br)Br)Br)[nH]nn2
Canonical SMILES	CACTVS	3.385	Brc1cc2nn[nH]c2c(Br)c1Br
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c2c(c(c(c1Br)Br)Br)[nH]nn2
InChI	InChI	1.03	InChI=1S/C6H2Br3N3/c7-2-1-3-6(11-12-10-3)5(9)4(2)8/h1H,(H,10,11,12)
InChIKey	InChI	1.03	UDYRCOANXIWHAL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	101585933

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.