Code8K8
Name1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
Synonyms
Identifier1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
FormulaC21 H30 N4 O3
Molecular Weight386.488
SMILESCCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)CCCO
PubChem
Formal Charge0
Total Atoms58
Total Chiral Atoms2
Total Bonds62
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
5N2S A Nucleotide Adenosine A1 Homo sapiens PSB36 - - 3.3 2017-07-26 10.1016/j.str.2017.06.012

A 2D representation of the interactions of 8K8 in 5N2S
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:V62 R:R:V87 4.81 0 No No 6 6 2 1
R:R:H278 R:R:V62 4.15 0 Yes No 7 6 2 2
L:L:?2001 R:R:V87 7.1 1 Yes No 0 6 0 1
L:L:?2001 R:R:F171 39.78 1 Yes No 0 4 0 1
R:R:E172 R:R:T257 4.23 1 No Yes 4 4 1 1
L:L:?2001 R:R:E172 7.21 1 Yes No 0 4 0 1
R:R:I175 R:R:M180 2.92 0 No Yes 3 5 2 1
R:R:M177 R:R:N254 4.21 0 No No 3 5 2 1
R:R:M177 R:R:T257 6.02 0 No Yes 3 4 2 1
R:R:M180 R:R:Y179 3.59 1 Yes Yes 5 6 1 2
R:R:N184 R:R:Y179 8.14 1 No Yes 5 6 2 2
R:R:M180 R:R:N184 7.01 1 Yes No 5 5 1 2
R:R:M180 R:R:N254 5.61 1 Yes No 5 5 1 1
L:L:?2001 R:R:M180 3.85 1 Yes Yes 0 5 0 1
R:R:F243 R:R:W247 17.04 0 Yes Yes 9 8 2 1
R:R:A277 R:R:W247 7.78 0 No Yes 7 8 2 1
L:L:?2001 R:R:W247 6.98 1 Yes Yes 0 8 0 1
L:L:?2001 R:R:L250 19.78 1 Yes No 0 6 0 1
R:R:L253 R:R:T270 5.9 0 No No 4 4 2 1
L:L:?2001 R:R:N254 16.82 1 Yes No 0 5 0 1
R:R:K265 R:R:T257 9.01 1 No Yes 3 4 1 1
L:L:?2001 R:R:T257 5.02 1 Yes Yes 0 4 0 1
L:L:?2001 R:R:K265 3.84 1 Yes No 0 3 0 1
R:R:I274 R:R:T270 3.04 1 No No 5 4 1 1
L:L:?2001 R:R:T270 4.01 1 Yes No 0 4 0 1
R:R:H278 R:R:I274 6.63 0 Yes No 7 5 2 1
L:L:?2001 R:R:I274 6.8 1 Yes No 0 5 0 1
R:R:A91 R:R:W247 2.59 0 No Yes 6 8 2 1
L:L:?2001 R:R:I69 1.94 1 Yes No 0 3 0 1
R:R:I256 R:R:K265 1.45 0 No No 4 3 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.26
Average Nodes In Shell24.00
Average Hubs In Shell7.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell25.00
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 Strength10.26
Average Nodes In Shell24.00
Average Hubs In Shell7.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell25.00

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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 🔍)