Code9XW
NameTozadenant
SynonymsTozadenant
Identifier~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
FormulaC19 H26 N4 O4 S
Molecular Weight406.499
SMILESCC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOCC4)OC)O
PubChem11618368
Formal Charge0
Total Atoms54
Total Chiral Atoms0
Total Bonds57
Total Aromatic Bonds10
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
5OLO A Nucleotide Adenosine A2A Homo sapiens Tozadenant Na - 3.1 2018-01-17 10.1038/s41598-017-18570-w

A 2D representation of the interactions of 9XW in 5OLO
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:I274 R:R:Y9 4.84 0 No Yes 4 5 1 2
R:R:A81 R:R:F168 5.55 0 No Yes 5 4 2 1
R:R:E169 R:R:L167 6.63 4 No No 3 4 1 2
R:R:D170 R:R:L167 12.21 4 No No 4 4 2 2
R:R:F168 R:R:V172 13.11 0 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 0 Yes No 4 6 1 2
L:L:?1 R:R:F168 33.15 4 Yes Yes 0 4 0 1
R:R:D170 R:R:E169 5.2 4 No No 4 3 2 1
L:L:?1 R:R:E169 8.59 4 Yes No 0 3 0 1
R:R:M174 R:R:N253 7.01 0 No No 4 5 2 1
R:R:M177 R:R:N181 5.61 0 No Yes 6 5 2 2
R:R:M177 R:R:N253 4.21 0 No No 6 5 2 1
R:R:H250 R:R:N181 5.1 0 Yes Yes 6 5 1 2
R:R:F182 R:R:H250 22.63 0 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 6.92 0 Yes No 6 7 1 2
L:L:?1 R:R:L249 18.84 4 Yes No 0 5 0 1
L:L:?1 R:R:H250 5.83 4 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 16.91 4 Yes No 0 5 0 1
R:R:H264 R:R:T256 16.43 4 No No 2 4 1 1
L:L:?1 R:R:T256 12.42 4 Yes No 0 4 0 1
L:L:?1 R:R:H264 6.67 4 Yes No 0 2 0 1
L:L:?1 R:R:M270 8.25 4 Yes No 0 4 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 2 1
L:L:?1 R:R:I274 5.55 4 Yes No 0 4 0 1
R:R:I252 R:R:M270 2.92 0 No No 5 4 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub2.00
Average Interaction Strength12.91
Average Nodes In Shell22.00
Average Hubs In Shell7.00
Average Links In Shell25.00
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 Strength12.91
Average Nodes In Shell22.00
Average Hubs In Shell7.00
Average Links In Shell25.00
Average Links Mediated by Hubs In Shell18.00

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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 🔍)