Code9Y2
Name4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
Synonyms
Identifier4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
FormulaC16 H17 F2 N3 O2 S
Molecular Weight353.387
SMILESCC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2)F
PubChem16122818
Formal Charge0
Total Atoms41
Total Chiral Atoms0
Total Bonds42
Total Aromatic Bonds11
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5OLV A Nucleotide Adenosine A2A Homo sapiens LUAA41063 Na - 2 2018-01-17 10.1038/s41598-017-18570-w

A 2D representation of the interactions of 9Y2 in 5OLV
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 3.63 0 No Yes 4 5 1 2
R:R:I66 R:R:I80 5.89 0 No No 4 6 1 2
L:L:?1 R:R:I66 9.3 1 Yes No 0 4 0 1
R:R:L85 R:R:Y176 3.52 1 No Yes 4 6 2 2
R:R:L85 R:R:M177 4.24 1 No Yes 4 6 2 1
R:R:L85 R:R:N181 8.24 1 No Yes 4 5 2 2
R:R:F168 R:R:V172 14.42 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 35.73 1 Yes Yes 0 4 0 1
R:R:M177 R:R:V172 4.56 1 Yes No 6 3 1 2
R:R:M174 R:R:N253 8.41 0 No No 4 5 2 1
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 10.47 1 Yes Yes 5 6 2 2
R:R:M177 R:R:N181 4.21 1 Yes Yes 6 5 1 2
L:L:?1 R:R:M177 4.61 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 1 Yes Yes 6 5 1 2
R:R:F182 R:R:V186 3.93 1 Yes Yes 5 7 2 2
R:R:F182 R:R:H250 26.02 1 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 4.15 1 Yes Yes 6 7 1 2
L:L:?1 R:R:L249 13.53 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 5.87 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 4.48 1 Yes No 0 5 0 1
R:R:H278 R:R:I274 3.98 3 No No 6 4 2 1
L:L:?1 R:R:I274 11.17 1 Yes No 0 4 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
L:L:?1 R:R:A63 2.05 1 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.84
Average Nodes In Shell21.00
Average Hubs In Shell9.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell23.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8A2P A Nucleotide Adenosine A2A Homo Sapiens LUAA47070 Na - 3.5 2023-08-30 10.1107/S1600576723006428

A 2D representation of the interactions of 9Y2 in 8A2P
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 3.63 0 No Yes 4 5 1 2
L:L:?1 R:R:I66 10.24 1 Yes No 0 4 0 1
R:R:L85 R:R:M177 4.24 1 No Yes 4 6 2 1
R:R:L85 R:R:N181 6.87 1 No Yes 4 5 2 2
R:R:K153 R:R:L167 4.23 1 Yes No 4 4 2 1
R:R:D170 R:R:K153 6.91 1 No Yes 4 4 2 2
R:R:D170 R:R:L167 12.21 1 No No 4 4 2 1
L:L:?1 R:R:L167 3.61 1 Yes No 0 4 0 1
R:R:F168 R:R:V172 10.49 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 24.61 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 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 3.49 1 Yes Yes 5 6 2 2
R:R:M177 R:R:N181 4.21 1 Yes Yes 6 5 1 2
R:R:M177 R:R:N253 4.21 1 Yes No 6 5 1 1
L:L:?1 R:R:M177 4.61 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 1 Yes Yes 6 5 1 2
R:R:F182 R:R:V186 3.93 1 Yes No 5 7 2 2
R:R:F182 R:R:H250 20.36 1 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 4.15 1 Yes No 6 7 1 2
L:L:?1 R:R:L249 12.63 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 5.87 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 4.48 1 Yes No 0 5 0 1
R:R:H278 R:R:I274 5.3 2 Yes No 6 4 2 1
L:L:?1 R:R:I274 7.44 1 Yes No 0 4 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub3.00
Average Interaction Strength9.19
Average Nodes In Shell22.00
Average Hubs In Shell10.00
Average Links In Shell28.00
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 Links8.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.01
Average Nodes In Shell21.50
Average Hubs In Shell9.50
Average Links In Shell27.50
Average Links Mediated by Hubs In Shell24.00

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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 🔍)