UMB

6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide

Created:	2021-03-02
Last modified:	2021-03-24

Find Related PDB Entry
1 entries where UMB 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	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	12

2D diagram of UMB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide
Synonyms	~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
Formula	C₁₉ H₂₁ N₃ O₃
Molecular Weight	339.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH](O)C3
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cc(n1)Cc2ccccc2)C(=O)NC3CC(C3)O
Canonical SMILES	CACTVS	3.385	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@@H]3C[C@@H](O)C3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cc(n1)Cc2ccccc2)C(=O)NC3CC(C3)O
InChI	InChI	1.03	InChI=1S/C19H21N3O3/c1-20-19(25)17-9-13(18(24)22-15-10-16(23)11-15)8-14(21-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,23H,7,10-11H2,1H3,(H,20,25)(H,22,24)/t15-,16-
InChIKey	InChI	1.03	FQRNJZDJWMGBEX-WKILWMFISA-N

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.