CodeXQC
Name4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
Synonyms
Identifier4-[(1R)-2-[[1-(4-hydroxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]benzene-1,2-diol
FormulaC18 H23 N O4
Molecular Weight317.38
SMILESCC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O
PubChem44328881
Formal Charge0
Total Atoms46
Total Chiral Atoms1
Total Bonds47
Total Aromatic Bonds12
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
4LDL A Amine Adrenergic Beta2 Homo sapiens Hydroxybenzylisoproterenol - - 3.1 2013-09-25 10.1038/nature12572

A 2D representation of the interactions of XQC in 4LDL
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 4.56 2 Yes No 7 7 2 2
R:R:M82 R:R:Y316 5.99 2 Yes Yes 7 6 2 1
R:R:D113 R:R:V86 7.3 2 No No 7 7 1 2
R:R:V86 R:R:Y316 5.05 2 No Yes 7 6 2 1
R:R:V87 R:R:W313 3.68 2 Yes Yes 7 5 2 2
R:R:V87 R:R:Y316 3.79 2 Yes Yes 7 6 2 1
R:R:F89 R:R:W109 4.01 0 No Yes 5 5 2 1
R:R:G90 R:R:W109 4.22 0 No Yes 7 5 2 1
R:R:W109 R:R:W99 6.56 0 Yes Yes 5 7 1 2
R:R:D113 R:R:Y316 10.34 2 No Yes 7 6 1 1
L:L:?1 R:R:D113 18.66 2 Yes No 0 7 0 1
R:R:V114 R:R:Y199 3.79 0 No Yes 5 6 1 2
L:L:?1 R:R:V114 6.47 2 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 7.55 2 Yes No 0 6 0 1
R:R:S207 R:R:T118 9.59 0 No Yes 5 6 1 2
R:R:F193 R:R:T195 10.38 0 No Yes 4 3 1 2
L:L:?1 R:R:F193 12.34 2 Yes No 0 4 0 1
R:R:T195 R:R:Y199 4.99 1 Yes Yes 3 6 2 2
R:R:S203 R:R:Y199 11.45 0 No Yes 5 6 1 2
L:L:?1 R:R:S203 5.43 2 Yes No 0 5 0 1
R:R:F290 R:R:S204 5.28 2 Yes No 7 5 1 2
R:R:N293 R:R:S204 4.47 2 No No 5 5 2 2
L:L:?1 R:R:S207 4.35 2 Yes No 0 5 0 1
R:R:F208 R:R:F290 20.36 0 Yes Yes 8 7 2 1
R:R:F289 R:R:W286 5.01 2 Yes Yes 6 8 1 2
R:R:F290 R:R:W286 5.01 2 Yes Yes 7 8 1 2
R:R:F289 R:R:F290 9.65 2 Yes Yes 6 7 1 1
R:R:F289 R:R:N293 8.46 2 Yes No 6 5 1 2
R:R:F289 R:R:Y308 10.32 2 Yes Yes 6 5 1 1
R:R:F289 R:R:N312 15.71 2 Yes No 6 5 1 1
L:L:?1 R:R:F289 7.05 2 Yes Yes 0 6 0 1
L:L:?1 R:R:F290 6.17 2 Yes Yes 0 7 0 1
R:R:N293 R:R:Y308 10.47 2 No Yes 5 5 2 1
R:R:H296 R:R:Y308 10.89 0 No Yes 3 5 2 1
R:R:I309 R:R:K305 4.36 0 No No 3 2 1 2
L:L:?1 R:R:Y308 4.24 2 Yes Yes 0 5 0 1
R:R:N312 R:R:Y316 10.47 2 No Yes 5 6 1 1
L:L:?1 R:R:N312 16.89 2 Yes No 0 5 0 1
R:R:W313 R:R:Y316 11.58 2 Yes Yes 5 6 2 1
L:L:?1 R:R:Y316 6.79 2 Yes Yes 0 6 0 1
L:L:?1 R:R:W109 3.3 2 Yes Yes 0 5 0 1
L:L:?1 R:R:I309 3.1 2 Yes No 0 3 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.87
Average Nodes In Shell30.00
Average Hubs In Shell15.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell40.00
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 Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.87
Average Nodes In Shell30.00
Average Hubs In Shell15.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)