8UN

2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide

Created:	2017-03-09
Last modified:	2017-05-03

Find Related PDB Entry
1 entries where 8UN 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	65
Chiral Atom Count	1
Bond Count	70
Aromatic Bond Count	22

2D diagram of 8UN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
Formula	C₃₀ H₂₇ Br N₄ O₃
Molecular Weight	571.464
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
SMILES	OpenEye OEToolkits	2.0.6	CC(C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N
Canonical SMILES	CACTVS	3.385	C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N
InChI	InChI	1.03	InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1
InChIKey	InChI	1.03	FJAOGFGHTPYADT-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	126961335
ChEMBL	CHEMBL4128763

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.