Code9XT
NameVipadenant
SynonymsVipadenant
Identifier3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
FormulaC16 H15 N7 O
Molecular Weight321.337
SMILESCc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
PubChem21874557
Formal Charge0
Total Atoms39
Total Chiral Atoms0
Total Bonds42
Total Aromatic Bonds21
Networks1
 missing image

This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5OLH A Nucleotide Adenosine A2A Homo sapiens Vipadenant Na - 2.6 2018-01-17 10.1038/s41598-017-18570-w

A 2D representation of the interactions of 9XT in 5OLH
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:E13 R:R:Y9 17.96 2 Yes Yes 6 5 2 1
R:R:Y271 R:R:Y9 14.89 2 No Yes 3 5 1 1
L:L:?1 R:R:Y9 6.26 2 Yes Yes 0 5 0 1
R:R:E13 R:R:H278 11.08 2 Yes Yes 6 6 2 2
R:R:F168 R:R:V172 14.42 2 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 2 Yes No 4 6 1 1
L:L:?1 R:R:F168 34.71 2 Yes Yes 0 4 0 1
R:R:M174 R:R:N253 4.21 0 No No 4 5 2 1
L:L:?1 R:R:M177 5.87 2 Yes No 0 6 0 1
R:R:F182 R:R:H250 27.15 0 Yes No 5 6 2 1
R:R:H250 R:R:V186 6.92 0 No No 6 7 1 2
R:R:I274 R:R:L249 4.28 2 No No 4 5 1 1
L:L:?1 R:R:L249 18.08 2 Yes No 0 5 0 1
L:L:?1 R:R:H250 6.87 2 Yes No 0 6 0 1
L:L:?1 R:R:N253 11.41 2 Yes No 0 5 0 1
R:R:L267 R:R:Y271 7.03 0 No No 3 3 2 1
L:L:?1 R:R:Y271 6.96 2 Yes No 0 3 0 1
R:R:H278 R:R:I274 3.98 2 Yes No 6 4 2 1
L:L:?1 R:R:I274 22.03 2 Yes No 0 4 0 1
R:R:S67 R:R:Y9 3.82 0 No Yes 3 5 2 1
L:L:?1 R:R:M270 3.36 2 Yes No 0 4 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:I252 R:R:M270 2.92 0 No No 5 4 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub2.00
Average Interaction Strength12.84
Average Nodes In Shell21.00
Average Hubs In Shell6.00
Average Links In Shell24.00
Average Links Mediated by Hubs In Shell18.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub2.00
Average Interaction Strength12.84
Average Nodes In Shell21.00
Average Hubs In Shell6.00
Average Links In Shell24.00
Average Links Mediated by Hubs In Shell18.00

missing image


Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)