9KG

N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide

Created:	2017-05-17
Last modified:	2017-08-23

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1 entries where 9KG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	17

2D diagram of 9KG

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Chemical Component Summary
Name	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]-~{N}-methyl-prop-2-enamide
Formula	C₂₈ H₂₄ N₄ O₅
Molecular Weight	496.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(\C=C)=O)C)c4c(c3C)cc(cc4)C#N
SMILES	CACTVS	3.385	CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C=C)C#N
Canonical SMILES	CACTVS	3.385	CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C=C)C#N
InChI	InChI	1.03	InChI=1S/C28H24N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h4-12,15-16H,1,13-14H2,2-3H3,(H,30,33,35)
InChIKey	InChI	1.03	OFTCTICPJPOVAI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129626290

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.