K32

4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE

Created:	2007-02-21
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where K32 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	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of K32

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE
Systematic Name (OpenEye OEToolkits)	4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one
Formula	C₇ H₂ Br₄ N₂ O
Molecular Weight	449.72
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1c2c(c(Br)c(Br)c1Br)NC(=O)N2
SMILES	CACTVS	3.341	Brc1c(Br)c(Br)c2NC(=O)Nc2c1Br
SMILES	OpenEye OEToolkits	1.5.0	c12c(c(c(c(c1Br)Br)Br)Br)NC(=O)N2
Canonical SMILES	CACTVS	3.341	Brc1c(Br)c(Br)c2NC(=O)Nc2c1Br
Canonical SMILES	OpenEye OEToolkits	1.5.0	c12c(c(c(c(c1Br)Br)Br)Br)NC(=O)N2
InChI	InChI	1.03	InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)
InChIKey	InChI	1.03	BMVNFJCUHHTZQU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL221360
PubChem	10389037
ChEMBL	CHEMBL221360

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.