CodeJSZ
Nameethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate
Synonyms
Identifierethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
FormulaC18 H25 N O5
Molecular Weight335.395
SMILESCCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C
PubChem913103
Formal Charge0
Total Atoms49
Total Chiral Atoms1
Total Bonds50
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
3NY9 A Amine Adrenergic Beta2 Homo sapiens PubChem 913103 - - 2.84 2010-08-11 10.1021/ja105108q

A 2D representation of the interactions of JSZ in 3NY9
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:M82 R:R:V86 6.09 1 No No 7 7 2 2
R:R:M82 R:R:Y316 4.79 1 No Yes 7 6 2 1
R:R:D113 R:R:V86 5.84 1 No No 7 7 1 2
R:R:V86 R:R:Y316 3.79 1 No Yes 7 6 2 1
R:R:V87 R:R:W313 3.68 1 No Yes 7 5 2 2
R:R:V87 R:R:Y316 3.79 1 No Yes 7 6 2 1
R:R:F193 R:R:T110 5.19 1 Yes No 4 4 1 2
R:R:D113 R:R:Y316 6.9 1 No Yes 7 6 1 1
L:L:?3 R:R:D113 16.21 1 Yes No 0 7 0 1
R:R:S165 R:R:V114 6.46 0 No No 7 5 2 1
L:L:?3 R:R:V114 11.87 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 4.9 1 No Yes 6 8 1 1
L:L:?3 R:R:V117 6.92 1 Yes No 0 6 0 1
R:R:S207 R:R:T118 6.4 1 No No 5 6 1 2
R:R:F193 R:R:T195 7.78 1 Yes No 4 3 1 1
R:R:F193 R:R:Y199 4.13 1 Yes Yes 4 6 1 2
L:L:?3 R:R:F193 12.93 1 Yes Yes 0 4 0 1
R:R:T195 R:R:Y199 7.49 1 No Yes 3 6 1 2
L:L:?3 R:R:T195 3.91 1 Yes No 0 3 0 1
R:R:S203 R:R:Y199 13.99 1 No Yes 5 6 1 2
R:R:S203 R:R:S207 4.89 1 No No 5 5 1 1
L:L:?3 R:R:S203 5.98 1 Yes No 0 5 0 1
R:R:F290 R:R:S204 5.28 1 Yes No 7 5 1 1
L:L:?3 R:R:S204 4.98 1 Yes No 0 5 0 1
L:L:?3 R:R:S207 3.99 1 Yes No 0 5 0 1
R:R:F208 R:R:F290 33.22 0 No Yes 8 7 2 1
R:R:F282 R:R:W286 13.03 1 Yes Yes 9 8 2 1
R:R:F282 R:R:N318 8.46 1 Yes No 9 9 2 2
R:R:F289 R:R:W286 6.01 1 Yes Yes 6 8 1 1
R:R:N312 R:R:W286 3.39 1 Yes Yes 5 8 1 1
R:R:G315 R:R:W286 12.67 0 No Yes 7 8 2 1
R:R:N318 R:R:W286 4.52 1 No Yes 9 8 2 1
L:L:?3 R:R:W286 4.54 1 Yes Yes 0 8 0 1
R:R:F289 R:R:F290 7.5 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 9.28 1 Yes No 6 5 1 1
R:R:F289 R:R:N312 10.87 1 Yes Yes 6 5 1 1
L:L:?3 R:R:F289 5.66 1 Yes Yes 0 6 0 1
L:L:?3 R:R:F290 10.51 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 5.81 1 No No 5 5 1 1
L:L:?3 R:R:N293 12.76 1 Yes No 0 5 0 1
L:L:?3 R:R:Y308 3.89 1 Yes No 0 5 0 1
R:R:N312 R:R:Y316 12.79 1 Yes Yes 5 6 1 1
L:L:?3 R:R:N312 14.58 1 Yes Yes 0 5 0 1
R:R:W313 R:R:Y316 17.36 1 Yes Yes 5 6 2 1
L:L:?3 R:R:Y316 3.89 1 Yes Yes 0 6 0 1
L:L:?3 R:R:A200 2.09 1 Yes No 0 5 0 1
R:R:A200 R:R:V297 1.7 0 No Yes 5 5 1 2
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.79
Average Nodes In Shell30.00
Average Hubs In Shell11.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell41.00
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 Links16.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.79
Average Nodes In Shell30.00
Average Hubs In Shell11.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)