Code8IM
Name2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide
Synonyms
Identifier2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]pentyl]ethanamide
FormulaC52 H68 B F2 N13 O8
Molecular Weight1,051.986
SMILES[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCCNC(=O)COCCOCCOCCOCCNC(=O)COc4ccc(cc4)N5CCN(CC5)CCn6c7c(cn6)c8nc(nn8c(n7)N)c9ccco9)C)C)(F)F
PubChem162677684
Formal Charge0
Total Atoms144
Total Chiral Atoms0
Total Bonds152
Total Aromatic Bonds30
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
7PYR A Nucleotide Adenosine A2A Homo sapiens PSB-2115 - - 2.6 2022-03-02 10.1002/anie.202115545

A 2D representation of the interactions of 8IM in 7PYR
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:S67 R:R:Y9 3.82 1 No No 3 5 2 2
R:R:Y271 R:R:Y9 15.89 1 Yes No 3 5 1 2
R:R:S67 R:R:Y271 3.82 1 No Yes 3 3 2 1
R:R:L85 R:R:Y176 3.52 1 Yes Yes 4 6 2 2
R:R:L85 R:R:M177 4.24 1 Yes Yes 4 6 2 1
R:R:L85 R:R:N181 8.24 1 Yes No 4 5 2 2
R:R:T88 R:R:W246 10.92 0 No Yes 6 8 2 1
R:R:F168 R:R:V172 14.42 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 33.72 1 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 6.77 1 No Yes 3 4 1 2
R:R:E169 R:R:H264 8.62 1 No Yes 3 2 1 1
L:L:?1 R:R:E169 10.12 1 Yes No 0 3 0 1
R:R:M177 R:R:V172 3.04 1 Yes No 6 3 1 2
R:R:M174 R:R:N253 8.41 0 Yes No 4 5 2 1
R:R:M174 R:R:T256 3.01 0 Yes No 4 4 2 2
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 4.65 1 No Yes 5 6 2 2
L:L:?1 R:R:M177 4.72 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 1 Yes No 6 5 1 2
R:R:F182 R:R:H250 24.89 0 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 5.54 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 10.02 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 8.46 1 Yes Yes 9 9 2 2
R:R:H250 R:R:W246 3.17 1 Yes Yes 6 8 1 1
R:R:S277 R:R:W246 14.83 0 No Yes 7 8 2 1
R:R:N280 R:R:W246 4.52 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W246 3.26 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:L249 R:R:S277 3 0 No No 5 7 1 2
L:L:?1 R:R:L249 15.2 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 5.52 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 9.18 1 Yes No 0 5 0 1
R:R:H264 R:R:T256 10.95 1 Yes No 2 4 1 2
R:R:H264 R:R:M270 5.25 1 Yes Yes 2 4 1 1
L:L:?1 R:R:H264 22.1 1 Yes Yes 0 2 0 1
R:R:A265 R:R:M270 3.22 0 No Yes 4 4 2 1
R:R:L267 R:R:Y271 4.69 0 No Yes 3 3 2 1
L:L:?1 R:R:M270 6.75 1 Yes Yes 0 4 0 1
R:R:I274 R:R:Y271 3.63 1 No Yes 4 3 1 1
L:L:?1 R:R:Y271 5.6 1 Yes Yes 0 3 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 2 1
L:L:?1 R:R:I274 6.13 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 4.18 1 Yes No 6 7 2 2
R:R:I252 R:R:M270 2.92 0 No Yes 5 4 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength11.12
Average Nodes In Shell32.00
Average Hubs In Shell15.00
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 Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength11.12
Average Nodes In Shell32.00
Average Hubs In Shell15.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell43.00

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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 🔍)