CodeJRZ
Name(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
Synonyms
Identifier(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
FormulaC17 H27 N O2
Molecular Weight277.402
SMILESCc1ccc(c2c1CCC2)OC[C@H]([C@H](C)NC(C)C)O
PubChem5311179
Formal Charge0
Total Atoms47
Total Chiral Atoms2
Total Bonds48
Total Aromatic Bonds6
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
3NY8 A Amine Adrenergic Beta2 Homo sapiens ICI 118-551 - - 2.84 2010-08-11 10.1021/ja105108q

A 2D representation of the interactions of JRZ in 3NY8
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:D113 R:R:V86 7.3 1 No No 7 7 1 2
R:R:V86 R:R:Y316 6.31 1 No Yes 7 6 2 1
R:R:V87 R:R:Y316 5.05 0 No Yes 7 6 2 1
R:R:F193 R:R:T110 3.89 0 No No 4 4 1 2
R:R:D113 R:R:Y316 9.2 1 No Yes 7 6 1 1
L:L:?3 R:R:D113 21.41 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 13.43 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 7.36 1 No Yes 6 8 1 1
L:L:?3 R:R:V117 6.72 1 Yes No 0 6 0 1
R:R:F193 R:R:T195 7.78 0 No No 4 3 1 2
L:L:?3 R:R:F193 7.32 1 Yes No 0 4 0 1
R:R:T195 R:R:Y199 6.24 0 No Yes 3 6 2 2
R:R:S203 R:R:Y199 10.17 0 No Yes 5 6 1 2
R:R:S203 R:R:S207 4.89 0 No No 5 5 1 2
L:L:?3 R:R:S203 6.77 1 Yes No 0 5 0 1
R:R:F290 R:R:S204 3.96 1 Yes No 7 5 1 2
R:R:F208 R:R:F290 28.94 0 No Yes 8 7 2 1
R:R:F282 R:R:W286 12.03 1 Yes Yes 9 8 2 1
R:R:F282 R:R:N318 4.83 1 Yes No 9 9 2 2
R:R:F290 R:R:W286 6.01 1 Yes Yes 7 8 1 1
R:R:G315 R:R:W286 12.67 0 No Yes 7 8 2 1
R:R:N318 R:R:W286 6.78 1 No Yes 9 8 2 1
L:L:?3 R:R:W286 4.28 1 Yes Yes 0 8 0 1
R:R:F289 R:R:F290 6.43 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 9.28 1 Yes No 6 5 1 2
R:R:F289 R:R:N312 14.5 1 Yes No 6 5 1 1
L:L:?3 R:R:F289 10.07 1 Yes Yes 0 6 0 1
L:L:?3 R:R:F290 13.73 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 6.98 0 No No 5 5 1 2
L:L:?3 R:R:N293 4.13 1 Yes No 0 5 0 1
R:R:N312 R:R:Y316 6.98 1 No Yes 5 6 1 1
L:L:?3 R:R:N312 16.51 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 13.5 1 Yes Yes 5 6 2 1
L:L:?3 R:R:Y316 4.4 1 Yes Yes 0 6 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.89
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell29.00
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
6PS4 A Amine Adrenergic Beta2 Homo sapiens ICI 118-551 - - 2.6 2019-11-13 10.1107/S2052252519013137

A 2D representation of the interactions of JRZ in 6PS4
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 0 Yes No 7 7 2 2
R:R:M82 R:R:Y316 5.99 0 Yes Yes 7 6 2 1
R:R:D113 R:R:V86 7.3 1 No No 7 7 1 2
R:R:V87 R:R:Y316 5.05 0 No Yes 7 6 2 1
R:R:F193 R:R:T110 5.19 0 No No 4 4 1 2
R:R:D113 R:R:Y316 10.34 1 No Yes 7 6 1 1
L:L:?1 R:R:D113 22.43 1 Yes No 0 7 0 1
R:R:S165 R:R:V114 6.46 0 Yes No 7 5 2 1
L:L:?1 R:R:V114 14.55 1 Yes No 0 5 0 1
R:R:V117 R:R:W286 9.81 0 No Yes 6 8 1 2
L:L:?1 R:R:V117 5.6 1 Yes No 0 6 0 1
R:R:F193 R:R:T195 7.78 0 No No 4 3 1 2
L:L:?1 R:R:F193 5.49 1 Yes No 0 4 0 1
R:R:T195 R:R:Y199 6.24 0 No Yes 3 6 2 2
R:R:S203 R:R:Y199 15.26 0 No Yes 5 6 1 2
L:L:?1 R:R:S203 4.51 1 Yes No 0 5 0 1
R:R:F208 R:R:F290 33.22 0 No Yes 8 7 2 1
R:R:F289 R:R:W286 6.01 1 Yes Yes 6 8 1 2
R:R:F290 R:R:W286 7.02 1 Yes Yes 7 8 1 2
R:R:F289 R:R:F290 6.43 1 Yes Yes 6 7 1 1
R:R:F289 R:R:Y308 9.28 1 Yes No 6 5 1 2
R:R:F289 R:R:N312 9.67 1 Yes No 6 5 1 1
L:L:?1 R:R:F289 10.98 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 15.56 1 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 8.14 0 No No 5 5 1 2
L:L:?1 R:R:N293 4.13 1 Yes No 0 5 0 1
R:R:N312 R:R:Y316 15.12 1 No Yes 5 6 1 1
L:L:?1 R:R:N312 14.44 1 Yes No 0 5 0 1
R:R:W313 R:R:Y316 13.5 1 Yes Yes 5 6 2 1
L:L:?1 R:R:Y316 5.28 1 Yes Yes 0 6 0 1
R:R:F290 R:R:S204 3.96 1 Yes No 7 5 1 2
R:R:F289 R:R:L311 2.44 1 Yes No 6 5 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.30
Average Nodes In Shell24.00
Average Hubs In Shell9.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell28.00
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 Links10.50
Average Number Of Links With An Hub3.50
Average Interaction Strength10.09
Average Nodes In Shell25.00
Average Hubs In Shell8.50
Average Links In Shell33.50
Average Links Mediated by Hubs In Shell28.50

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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 🔍)