NUB

1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one

Created:	2019-12-16
Last modified:	2021-03-13

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2 entries where NUB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	10

2D diagram of NUB

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Chemical Component Summary
Name	1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one
Synonyms	1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
Systematic Name (OpenEye OEToolkits)	1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one
Formula	C₂₀ H₂₃ N₃ O₂
Molecular Weight	337.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4
Canonical SMILES	CACTVS	3.385	CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4
InChI	InChI	1.03	InChI=1S/C20H23N3O2/c1-14-11-16(13-22(2)20(14)24)19-21-17-5-3-4-6-18(17)23(19)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKey	InChI	1.03	IWELMDBRVJWCNU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	142740595

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.