0EN

N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Created:	2011-12-27
Last modified:	2013-01-11

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2 entries where 0EN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	65
Aromatic Bond Count	17

2D diagram of 0EN

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Chemical Component Summary
Name	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Formula	C₂₆ H₃₁ N₃ O₃
Molecular Weight	433.543
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3
SMILES	CACTVS	3.370	CC(C)(C)NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3
Canonical SMILES	CACTVS	3.370	CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3
InChI	InChI	1.03	InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
InChIKey	InChI	1.03	JXGIYKRRPGCLFV-JOCHJYFZSA-N

Related Resource References

Resource Name	Reference
PubChem	46897844
ChEMBL	CHEMBL2311740
ChEBI	CHEBI:93044

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.