9JR

4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

Created:	2018-05-15
Last modified:	2019-01-30

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1 entries where 9JR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	12

2D diagram of 9JR

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Chemical Component Summary
Name	4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Systematic Name (OpenEye OEToolkits)	4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Formula	C₂₂ H₃₀ N₆ O₂
Molecular Weight	410.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
SMILES	OpenEye OEToolkits	2.0.6	CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N
Canonical SMILES	CACTVS	3.385	CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N
InChI	InChI	1.03	InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKey	InChI	1.03	VFOKSTCIRGDTBR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12687
Name	Vesatolimod
Groups	investigational
Description	Vesatolimod has been used in trials studying the treatment of Hepatitis B and Chronic Hepatitis B.
Synonyms	Vesatolimod
Categories	Anti-Infective Agents Antiviral Agents Heterocyclic Compounds, Fused-Ring Toll-Like Receptor 7, agonists
CAS number	1228585-88-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2424780
PubChem	46241268
ChEMBL	CHEMBL2424780

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.