ULQ

6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide

Created:	2021-03-01
Last modified:	2021-07-21

Find Related PDB Entry
1 entries where ULQ 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	51
Chiral Atom Count	3
Bond Count	54
Aromatic Bond Count	12

2D diagram of ULQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
Systematic Name (OpenEye OEToolkits)	6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
Formula	C₂₁ H₂₃ N₃ O₄
Molecular Weight	381.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)c1cc(cc(n1)[CH](OC)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cc(n1)C(c2ccccc2)OC)C(=O)NC3C4C3COC4
Canonical SMILES	CACTVS	3.385	CNC(=O)c1cc(cc(n1)[C@@H](OC)c2ccccc2)C(=O)NC3[C@H]4COC[C@@H]34
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cc(n1)[C@H](c2ccccc2)OC)C(=O)NC3[C@H]4[C@@H]3COC4
InChI	InChI	1.03	InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19-/m0/s1
InChIKey	InChI	1.03	XRABYUHHDSKQAA-SFUIVIKGSA-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.