VBJ

~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide

Created:	2023-03-01
Last modified:	2024-03-13

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1 entries where VBJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of VBJ

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Chemical Component Summary
Name	~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Formula	C₁₆ H₁₇ N₅ O₂ S
Molecular Weight	343.403
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#CC3CC3
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#CC3CC3
InChI	InChI	1.06	InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-4-2-3-11(9-12)14-13(8-7-10-5-6-10)15(17)20-16(18)19-14/h2-4,9-10,21H,5-6H2,1H3,(H4,17,18,19,20)
InChIKey	InChI	1.06	CVABKGUTTDGMDK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	170984257

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.