K4W

4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol

Created:	2019-04-24
Last modified:	2020-07-22

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1 entries where K4W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	12

2D diagram of K4W

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Chemical Component Summary
Name	4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol
Systematic Name (OpenEye OEToolkits)	4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol
Formula	C₁₈ H₂₆ N₆ O₃
Molecular Weight	374.437
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1
SMILES	OpenEye OEToolkits	2.0.7	CCC(CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@H](CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O
InChI	InChI	1.03	InChI=1S/C18H26N6O3/c1-4-13(10-25)21-18-22-16(15(24-27)17(23-18)20-11(2)3)19-9-12-5-7-14(26)8-6-12/h5-8,11,13,25-26H,4,9-10H2,1-3H3,(H3,19,20,21,22,23)/t13-/m1/s1
InChIKey	InChI	1.03	JREKZOMBYITGOF-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	146676941

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.