CodeB2O
Name4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid
Synonyms
Identifier4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-3-yl]butanoic acid
FormulaC26 H30 N O3
Molecular Weight404.521
SMILESc1ccc2c(c1)cccc2CCOc3cccc4c3CC[NH+](CC4)CCCC(=O)O
PubChem164607208
Formal Charge1
Total Atoms60
Total Chiral Atoms0
Total Bonds63
Total Aromatic Bonds17
Networks1
 missing image

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
7YXA A Lipid Lysophospholipid (S1P) S1P5 Homo sapiens ONO-5430608 - - 2.2 2022-08-10 10.1038/s41467-022-32447-1

A 2D representation of the interactions of B2O in 7YXA
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:I15 R:R:Y19 3.63 1 Yes Yes 7 9 2 1
R:R:I15 R:R:W108 3.52 1 Yes Yes 7 9 2 2
R:R:K24 R:R:Y19 3.58 1 Yes Yes 6 9 1 1
R:R:T100 R:R:Y19 3.75 1 No Yes 5 9 2 1
R:R:L101 R:R:Y19 5.86 1 Yes Yes 6 9 2 1
R:R:W108 R:R:Y19 5.79 1 Yes Yes 9 9 2 1
R:R:P187 R:R:Y19 12.52 1 Yes Yes 4 9 1 1
L:L:?1 R:R:Y19 7.35 1 Yes Yes 0 9 0 1
R:R:K24 R:R:T22 6.01 1 Yes No 6 8 1 2
R:R:P187 R:R:T22 3.5 1 Yes No 4 8 1 2
R:R:K24 R:R:P187 5.02 1 Yes Yes 6 4 1 1
L:L:?1 R:R:K24 3.53 1 Yes Yes 0 6 0 1
R:R:C43 R:R:I93 3.27 0 No Yes 6 6 2 1
R:R:C43 R:R:M296 3.24 0 No No 6 7 2 1
R:R:I93 R:R:L44 7.14 0 Yes No 6 4 1 2
R:R:A85 R:R:Y89 5.34 0 No Yes 8 7 2 1
R:R:G86 R:R:Y89 4.35 0 No Yes 7 7 2 1
R:R:V115 R:R:Y89 3.79 1 No Yes 5 7 1 1
R:R:M296 R:R:Y89 7.18 1 No Yes 7 7 1 1
L:L:?1 R:R:Y89 10.28 1 Yes Yes 0 7 0 1
R:R:N92 R:R:R111 9.64 1 No Yes 5 5 1 1
R:R:E112 R:R:N92 10.52 1 Yes No 5 5 1 1
L:L:?1 R:R:N92 8.6 1 Yes No 0 5 0 1
L:L:?1 R:R:I93 4.47 1 Yes Yes 0 6 0 1
R:R:L95 R:R:R111 3.64 0 No Yes 4 5 2 1
R:R:S96 R:R:T100 3.2 1 No No 5 5 2 2
R:R:R111 R:R:S96 9.22 1 Yes No 5 5 1 2
R:R:R111 R:R:T100 11.64 1 Yes No 5 5 1 2
R:R:L103 R:R:R111 6.07 0 No Yes 5 5 2 1
R:R:R111 R:R:W108 8 1 Yes Yes 5 9 1 2
R:R:E112 R:R:W108 6.54 1 Yes Yes 5 9 1 2
R:R:W108 R:R:Y189 4.82 1 Yes Yes 9 5 2 2
R:R:E112 R:R:R111 12.79 1 Yes Yes 5 5 1 1
L:L:?1 R:R:R111 4.57 1 Yes Yes 0 5 0 1
R:R:E112 R:R:L186 5.3 1 Yes No 5 7 1 2
R:R:E112 R:R:Y189 3.37 1 Yes Yes 5 5 1 2
L:L:?1 R:R:E112 14.12 1 Yes Yes 0 5 0 1
L:L:?1 R:R:V115 7.47 1 Yes No 0 5 0 1
R:R:L186 R:R:Y189 11.72 1 No Yes 7 5 2 2
L:L:?1 R:R:P187 3.09 1 Yes Yes 0 4 0 1
L:L:?1 R:R:D289 5.95 1 Yes No 0 4 0 1
L:L:?1 R:R:L292 19.95 1 Yes No 0 5 0 1
L:L:?1 R:R:G293 3.22 1 Yes No 0 5 0 1
L:L:?1 R:R:M296 6.2 1 Yes No 0 7 0 1
R:R:L267 R:R:L292 2.77 0 No No 7 5 2 1
R:R:C47 R:R:I93 1.64 0 No Yes 6 6 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.60
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell43.00
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 Hub7.00
Average Interaction Strength7.60
Average Nodes In Shell30.00
Average Hubs In Shell12.00
Average Links In Shell46.00
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 🔍)