VSY

(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol

Created:	2020-09-11
Last modified:	2021-05-19

Find Related PDB Entry
1 entries where VSY is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	16

2D diagram of VSY

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-[1-(2-azanylpyrimidin-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-3-methyl-pent-1-yn-3-ol
Formula	C₁₆ H₁₆ N₆ O
Molecular Weight	308.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
SMILES	CACTVS	3.385	CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
Canonical SMILES	CACTVS	3.385	CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
InChI	InChI	1.03	InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1
InChIKey	InChI	1.03	WZLQQYUWMGFXDE-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	155908671

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.