ULN

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

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

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1 entries where ULN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	12

2D diagram of ULN

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Chemical Component Summary
Name	~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
Formula	C₂₁ H₂₃ N₃ O₃
Molecular Weight	365.426
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3C4C3COC4
Canonical SMILES	CACTVS	3.385	CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3[C@@H]4COC[C@H]34
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3[C@H]4[C@@H]3COC4
InChI	InChI	1.03	InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19+/m0/s1
InChIKey	InChI	1.03	VTIIKJCRYRUFLT-NALNUFGESA-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.