CodeXS0
NameNamodenoson
Synonyms(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide; CF102; Cl-IB-MECA
Identifier(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
FormulaC18 H18 Cl I N6 O4
Molecular Weight544.731
SMILESCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCc4cccc(c4)I)Cl)O)O
PubChem3035850
Formal Charge0
Total Atoms48
Total Chiral Atoms4
Total Bonds51
Total Aromatic Bonds16
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
8X17 A Nucleotide Adenosine A3A Homo Sapiens Namodenoson - Gi1/Beta1/Gamma2 3.19 2024-04-24 10.1038/s41467-024-47207-6

A 2D representation of the interactions of XS0 in 8X17
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:E19 R:R:Y15 17.96 1 Yes Yes 6 5 2 2
R:R:I268 R:R:Y15 6.04 1 Yes Yes 4 5 1 2
R:R:E19 R:R:H272 12.31 1 Yes Yes 6 6 2 1
R:R:H272 R:R:V65 4.15 1 Yes Yes 6 6 1 2
R:R:F168 R:R:T87 3.89 1 Yes Yes 3 4 1 2
R:R:M172 R:R:T87 9.03 1 Yes Yes 4 4 2 2
R:R:L91 R:R:M172 5.65 1 Yes Yes 4 4 1 2
R:R:L91 R:R:Y176 3.52 1 Yes Yes 4 6 1 2
R:R:L91 R:R:M177 8.48 1 Yes Yes 4 4 1 1
L:L:?1 R:R:L91 5.38 1 Yes Yes 0 4 0 1
R:R:T94 R:R:W243 4.85 0 No Yes 6 7 1 2
L:L:?1 R:R:T94 13.37 1 Yes No 0 6 0 1
L:L:?1 R:R:Q167 3.45 1 Yes No 0 4 0 1
R:R:F168 R:R:M172 8.71 1 Yes Yes 3 4 1 2
R:R:F168 R:R:M177 7.46 1 Yes Yes 3 4 1 1
L:L:?1 R:R:F168 47.36 1 Yes Yes 0 3 0 1
L:L:?1 R:R:V169 4.83 1 Yes No 0 1 0 1
R:R:M174 R:R:N250 7.01 0 No No 2 5 2 1
R:R:M177 R:R:N250 4.21 1 Yes No 4 5 1 1
L:L:?1 R:R:M177 8.25 1 Yes Yes 0 4 0 1
R:R:I268 R:R:L246 5.71 1 Yes No 4 4 1 1
L:L:?1 R:R:L246 7.18 1 Yes No 0 4 0 1
L:L:?1 R:R:N250 5.34 1 Yes No 0 5 0 1
L:L:?1 R:R:L264 11.66 1 Yes No 0 3 0 1
R:R:H272 R:R:I268 5.3 1 Yes Yes 6 4 1 1
L:L:?1 R:R:I268 15.73 1 Yes Yes 0 4 0 1
R:R:H272 R:R:S271 4.18 1 Yes No 6 6 1 2
L:L:?1 R:R:H272 9.17 1 Yes Yes 0 6 0 1
R:R:Q167 R:R:S165 2.89 0 No No 4 4 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.97
Average Nodes In Shell22.00
Average Hubs In Shell13.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell27.00
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 Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.97
Average Nodes In Shell22.00
Average Hubs In Shell13.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell27.00

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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 🔍)