9XT

3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Created:	2017-07-28
Last modified:	2018-01-17

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1 entries where 9XT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	21

2D diagram of 9XT

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Chemical Component Summary
Name	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Systematic Name (OpenEye OEToolkits)	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Formula	C₁₆ H₁₅ N₇ O
Molecular Weight	321.337
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
Canonical SMILES	CACTVS	3.385	Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
InChI	InChI	1.03	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
InChIKey	InChI	1.03	HQSBCDPYXDGTCL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06625
Name	Vipadenant
Groups	investigational
Synonyms	Vipadenant
Indication	Investigated for use/treatment in parkinson's disease.
Categories	Adenosine A2 Receptor Antagonists Neurotransmitter Agents Purinergic Agents Purinergic Antagonists Purinergic P1 Receptor Antagonists
CAS number	442908-10-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL447664
PubChem	21874557
ChEMBL	CHEMBL447664

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.