Code8JN
Name1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
Synonyms
Identifier1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
FormulaC21 H28 N4 O3
Molecular Weight384.472
SMILESCCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)/C=C/CO
PubChem
Formal Charge0
Total Atoms56
Total Chiral Atoms2
Total Bonds60
Total Aromatic Bonds5
Networks1
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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
5N2R A Nucleotide Adenosine A2A Homo sapiens PubChem 92460631; psb36 Na - 2.8 2017-07-26 10.1016/j.str.2017.06.012

A 2D representation of the interactions of 8JN in 5N2R
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:S67 R:R:Y9 3.82 1 No No 3 5 2 2
R:R:Y271 R:R:Y9 21.84 1 Yes No 3 5 1 2
R:R:S67 R:R:Y271 3.82 1 No Yes 3 3 2 1
L:L:?2 R:R:V84 5.39 1 Yes No 0 6 0 1
R:R:A88 R:R:W246 5.19 0 No Yes 6 8 2 1
R:R:E169 R:R:L167 3.98 1 No Yes 3 4 1 2
R:R:D170 R:R:L167 9.5 1 Yes Yes 4 4 2 2
R:R:F168 R:R:V172 11.8 0 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 0 Yes Yes 4 6 1 2
L:L:?2 R:R:F168 42.56 1 Yes Yes 0 4 0 1
R:R:D170 R:R:E169 6.5 1 Yes No 4 3 2 1
L:L:?2 R:R:E169 5.59 1 Yes No 0 3 0 1
R:R:M174 R:R:N253 4.21 1 No No 4 5 1 1
R:R:F257 R:R:M174 8.71 1 Yes No 3 4 2 1
L:L:?2 R:R:M174 4.26 1 Yes No 0 4 0 1
R:R:F242 R:R:W246 15.03 0 Yes Yes 9 8 2 1
R:R:A277 R:R:W246 7.78 0 No Yes 7 8 2 1
L:L:?2 R:R:W246 4.12 1 Yes Yes 0 8 0 1
L:L:?2 R:R:L249 11.68 1 Yes No 0 5 0 1
L:L:?2 R:R:N253 13.24 1 Yes No 0 5 0 1
L:L:?2 R:R:T256 8.88 1 Yes No 0 4 0 1
L:L:?2 R:R:H264 8.52 1 Yes No 0 2 0 1
R:R:L267 R:R:Y271 8.21 0 No Yes 3 3 2 1
L:L:?2 R:R:M270 10.22 1 Yes No 0 4 0 1
L:L:?2 R:R:Y271 4.24 1 Yes Yes 0 3 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 2 1
L:L:?2 R:R:I274 6.02 1 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 Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.39
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell26.00
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 Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.39
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell26.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)