CodeQNB
Name(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
Synonyms
Identifier[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
FormulaC21 H23 N O3
Molecular Weight337.412
SMILESc1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC3CC4)O
PubChem688566
Formal Charge0
Total Atoms48
Total Chiral Atoms1
Total Bonds51
Total Aromatic Bonds12
Networks2
 missing image

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
3UON A Amine Acetylcholine (muscarinic) M2 Homo sapiens Quinuclidinyl benzilate hydrobromide - - 3 2012-02-01 10.1038/nature10753

A 2D representation of the interactions of QNB in 3UON
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:D103 R:R:S76 8.83 1 No No 9 8 1 2
R:R:S76 R:R:Y430 7.63 1 No Yes 8 9 2 2
R:R:Y426 R:R:Y80 16.88 1 Yes Yes 7 8 1 2
R:R:Y430 R:R:Y80 7.94 1 Yes Yes 9 8 2 2
R:R:D103 R:R:Y430 6.9 1 No Yes 9 9 1 2
L:L:?1 R:R:D103 8.61 1 Yes No 0 9 0 1
R:R:W155 R:R:Y104 14.47 1 Yes Yes 8 8 1 1
R:R:I178 R:R:Y104 10.88 1 No Yes 7 8 2 1
R:R:F181 R:R:Y104 5.16 1 Yes Yes 5 8 1 1
L:L:?1 R:R:Y104 11.9 1 Yes Yes 0 8 0 1
R:R:S107 R:R:W400 4.94 1 No Yes 8 9 1 1
L:L:?1 R:R:S107 8.57 1 Yes No 0 8 0 1
R:R:N108 R:R:W155 7.91 1 No Yes 9 8 2 1
L:L:?1 R:R:W155 5.78 1 Yes Yes 0 8 0 1
R:R:F180 R:R:I178 7.54 1 Yes No 7 7 2 2
R:R:F181 R:R:I178 18.84 1 Yes No 5 7 1 2
R:R:F180 R:R:F181 5.36 1 Yes Yes 7 5 2 1
R:R:F181 R:R:T187 15.56 1 Yes No 5 8 1 2
R:R:F181 R:R:T190 7.78 1 Yes No 5 9 1 2
L:L:?1 R:R:F181 3.86 1 Yes Yes 0 5 0 1
L:L:?1 R:R:A194 5 1 Yes No 0 8 0 1
R:R:F195 R:R:V199 5.24 1 Yes No 9 7 1 2
R:R:F195 R:R:F396 6.43 1 Yes Yes 9 9 1 2
R:R:F195 R:R:W400 9.02 1 Yes Yes 9 9 1 1
R:R:F195 R:R:N404 24.17 1 Yes No 9 7 1 1
L:L:?1 R:R:F195 5.41 1 Yes Yes 0 9 0 1
R:R:F396 R:R:W400 19.04 1 Yes Yes 9 9 2 1
R:R:T399 R:R:W400 4.85 1 No Yes 9 9 2 1
R:R:N432 R:R:T399 14.62 1 Yes No 9 9 2 2
R:R:N432 R:R:W400 6.78 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W400 11.56 1 Yes Yes 0 9 0 1
R:R:M406 R:R:Y403 4.79 1 Yes Yes 7 8 2 1
R:R:W422 R:R:Y403 6.75 1 Yes Yes 6 8 2 1
R:R:Y403 R:R:Y426 11.91 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Y403 14.87 1 Yes Yes 0 8 0 1
L:L:?1 R:R:N404 13.07 1 Yes No 0 7 0 1
R:R:M406 R:R:W422 5.82 1 Yes Yes 7 6 2 2
R:R:Y426 R:R:Y430 5.96 1 Yes Yes 7 9 1 2
L:L:?1 R:R:Y426 5.95 1 Yes Yes 0 7 0 1
L:L:?1 R:R:C429 5.03 1 Yes No 0 8 0 1
R:R:I159 R:R:W155 3.52 0 No Yes 8 8 2 1
L:L:?1 R:R:A191 3 1 Yes No 0 8 0 1
R:R:V105 R:R:W155 1.23 0 No Yes 8 8 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.89
Average Nodes In Shell30.00
Average Hubs In Shell15.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell42.00
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
5ZK3 A Amine Acetylcholine (muscarinic) M2 Homo sapiens Quinuclidinyl benzilate hydrobromide - - 2.6 2018-11-21 10.1038/s41589-018-0152-y

A 2D representation of the interactions of QNB in 5ZK3
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:D103 R:R:S76 8.83 1 No No 9 8 1 2
R:R:S76 R:R:Y430 10.17 1 No Yes 8 9 2 2
R:R:Y426 R:R:Y80 20.85 1 Yes Yes 7 8 1 2
R:R:D103 R:R:Y430 9.2 1 No Yes 9 9 1 2
L:L:?1 R:R:D103 7.75 1 Yes No 0 9 0 1
R:R:W155 R:R:Y104 15.43 1 Yes Yes 8 8 1 1
R:R:I178 R:R:Y104 9.67 1 Yes Yes 7 8 2 1
R:R:F181 R:R:Y104 4.13 1 Yes Yes 5 8 1 1
L:L:?1 R:R:Y104 17.11 1 Yes Yes 0 8 0 1
R:R:S107 R:R:W400 4.94 1 No Yes 8 9 1 1
L:L:?1 R:R:S107 7.62 1 Yes No 0 8 0 1
R:R:N108 R:R:W155 10.17 0 No Yes 9 8 2 1
R:R:F396 R:R:R110 4.28 1 Yes Yes 9 9 2 2
R:R:R110 R:R:W400 7 1 Yes Yes 9 9 2 1
R:R:N432 R:R:R110 6.03 1 Yes Yes 9 9 2 2
R:R:I159 R:R:W155 4.7 0 No Yes 8 8 2 1
L:L:?1 R:R:W155 5.78 1 Yes Yes 0 8 0 1
R:R:I159 R:R:I178 7.36 0 No Yes 8 7 2 2
R:R:F180 R:R:I178 7.54 1 Yes Yes 7 7 2 2
R:R:F181 R:R:I178 17.58 1 Yes Yes 5 7 1 2
R:R:F180 R:R:F181 8.57 1 Yes Yes 7 5 2 1
R:R:F181 R:R:T187 18.16 1 Yes No 5 8 1 2
R:R:F181 R:R:T190 7.78 1 Yes No 5 9 1 2
L:L:?1 R:R:F181 3.86 1 Yes Yes 0 5 0 1
L:L:?1 R:R:A194 5 1 Yes No 0 8 0 1
R:R:F195 R:R:F396 4.29 1 Yes Yes 9 9 2 2
R:R:F195 R:R:W400 4.01 1 Yes Yes 9 9 2 1
R:R:F195 R:R:N404 24.17 1 Yes No 9 7 2 1
R:R:F396 R:R:W400 18.04 1 Yes Yes 9 9 2 1
R:R:F396 R:R:N432 6.04 1 Yes Yes 9 9 2 2
R:R:T399 R:R:W400 4.85 1 No Yes 9 9 2 1
R:R:N432 R:R:T399 10.24 1 Yes No 9 9 2 2
R:R:C429 R:R:W400 14.37 1 No Yes 8 9 1 1
R:R:N432 R:R:W400 9.04 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W400 12.28 1 Yes Yes 0 9 0 1
R:R:V407 R:R:Y403 3.79 0 No Yes 8 8 2 1
R:R:W422 R:R:Y403 8.68 1 Yes Yes 6 8 2 1
R:R:Y403 R:R:Y426 12.91 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Y403 19.34 1 Yes Yes 0 8 0 1
L:L:?1 R:R:N404 12.2 1 Yes No 0 7 0 1
R:R:Y426 R:R:Y430 3.97 1 Yes Yes 7 9 1 2
L:L:?1 R:R:Y426 7.44 1 Yes Yes 0 7 0 1
L:L:?1 R:R:C429 6.04 1 Yes No 0 8 0 1
L:L:?1 R:R:A191 3 1 Yes No 0 8 0 1
R:R:F181 R:R:V186 2.62 1 Yes No 5 8 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.95
Average Nodes In Shell30.00
Average Hubs In Shell16.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell44.00
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 Links12.50
Average Number Of Links With An Hub6.50
Average Interaction Strength8.42
Average Nodes In Shell30.00
Average Hubs In Shell15.50
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell43.00

missing image


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 🔍)