4W6

7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Created:	2015-06-09
Last modified:	2015-07-01

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1 entries where 4W6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	5

2D diagram of 4W6

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Chemical Component Summary
Name	7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	7-oxidanylidene-2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula	C₁₆ H₁₉ N₅ O₂
Molecular Weight	313.354
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1
SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1
Canonical SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1
InChI	InChI	1.03	InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3
InChIKey	InChI	1.03	IBJDXQJWRXJZBH-UHFFFAOYSA-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.