CodeXAC
NameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
Synonyms
IdentifierN-(2-azanylethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]ethanamide
FormulaC21 H28 N6 O4
Molecular Weight428.485
SMILESCCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
PubChem5697
Formal Charge0
Total Atoms59
Total Chiral Atoms0
Total Bonds61
Total Aromatic Bonds12
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
3REY A Nucleotide Adenosine A2A Homo sapiens PubChem 5697 - - 3.31 2011-09-07 10.1016/j.str.2011.06.014

A 2D representation of the interactions of XAC in 3REY
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:Y271 R:R:Y9 11.91 0 No No 3 5 1 2
R:R:L85 R:R:M177 5.65 1 No Yes 4 6 2 1
R:R:L85 R:R:N181 5.49 1 No No 4 5 2 2
R:R:F168 R:R:V172 17.04 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 3.73 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 48.47 1 Yes Yes 0 4 0 1
R:R:M174 R:R:N253 5.61 0 No No 4 5 2 1
R:R:M177 R:R:Y176 4.79 1 Yes Yes 6 6 1 2
R:R:M177 R:R:N181 5.61 1 Yes No 6 5 1 2
L:L:?1 R:R:M177 10.23 1 Yes Yes 0 6 0 1
R:R:F182 R:R:H250 15.84 2 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 5.54 0 Yes No 6 7 1 2
R:R:H250 R:R:W246 4.23 0 Yes Yes 6 8 1 2
L:L:?1 R:R:L249 4.01 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 3.72 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 15.9 1 Yes No 0 5 0 1
L:L:?1 R:R:L267 4.01 1 Yes No 0 3 0 1
L:L:?1 R:R:M270 8.18 1 Yes No 0 4 0 1
L:L:?1 R:R:Y271 5.94 1 Yes No 0 3 0 1
R:R:H278 R:R:I274 5.3 4 Yes No 6 4 2 1
L:L:?1 R:R:I274 9.29 1 Yes No 0 4 0 1
R:R:S67 R:R:T68 3.2 0 No No 3 5 1 2
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
R:R:L272 R:R:Y271 2.34 0 No No 5 3 2 1
L:L:?1 R:R:S67 2.17 1 Yes No 0 3 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.19
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell20.00
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 Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.19
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell20.00

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 🔍)