CodeGI9
Nametert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate
SynonymsL-054,52
Identifier~{tert}-butyl (2~{S})-6-azanyl-2-[[(2~{R},3~{S})-3-(1~{H}-indol-3-yl)-2-[[4-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate
FormulaC35 H47 N7 O5
Molecular Weight645.792
SMILESC[C@@H](c1c[nH]c2c1cccc2)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O
PubChem15965425
Formal Charge0
Total Atoms94
Total Chiral Atoms3
Total Bonds98
Total Aromatic Bonds16
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
7XN9 A Peptide Somatostatin SST2 Homo sapiens L-054,522 - - 2.6 2022-08-03 10.1038/s41422-022-00679-x

A 2D representation of the interactions of GI9 in 7XN9
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:D122 R:R:F92 7.17 1 Yes Yes 6 6 1 2
R:R:F92 R:R:W269 4.01 1 Yes Yes 6 8 2 2
R:R:F92 R:R:Y302 18.57 1 Yes Yes 6 7 2 1
R:R:L96 R:R:Y302 10.55 0 No Yes 7 7 2 1
R:R:L99 R:R:Y302 3.52 0 No Yes 6 7 2 1
R:R:Q102 R:R:W108 4.38 0 No Yes 5 8 1 2
R:R:Q102 R:R:S192 4.33 0 No No 5 4 1 2
L:L:?1 R:R:Q102 4.15 1 Yes No 0 5 0 1
R:R:D122 R:R:G123 3.35 1 Yes No 6 4 1 2
R:R:D122 R:R:Y302 5.75 1 Yes Yes 6 7 1 1
L:L:?1 R:R:D122 5.07 1 Yes Yes 0 6 0 1
R:R:Q126 R:R:W269 12.05 0 No Yes 7 8 1 2
R:R:Q126 R:R:Y273 3.38 0 No Yes 7 7 1 2
L:L:?1 R:R:Q126 9.12 1 Yes No 0 7 0 1
R:R:R184 R:R:T194 7.76 0 No No 2 4 2 1
R:R:R184 R:R:W197 5 0 No No 2 5 2 2
L:L:?1 R:R:T194 6.43 1 Yes No 0 4 0 1
L:L:?1 R:R:I195 5.34 1 Yes No 0 5 0 1
R:R:W197 R:R:Y205 14.47 0 No Yes 5 4 2 1
R:R:I209 R:R:Y205 7.25 0 Yes Yes 5 4 2 1
R:R:S279 R:R:Y205 3.82 1 No Yes 4 4 1 1
L:L:?1 R:R:Y205 5.11 1 Yes Yes 0 4 0 1
R:R:F208 R:R:T212 7.78 1 No No 7 4 1 1
L:L:?1 R:R:F208 3.8 1 Yes No 0 7 0 1
R:R:I209 R:R:N276 5.66 0 Yes No 5 6 2 1
L:L:?1 R:R:T212 4.59 1 Yes No 0 4 0 1
R:R:F272 R:R:W269 4.01 1 Yes Yes 6 8 1 2
R:R:T301 R:R:W269 18.19 1 No Yes 7 8 2 2
R:R:F272 R:R:Y273 11.35 1 Yes Yes 6 7 1 2
R:R:F272 R:R:N276 10.87 1 Yes No 6 6 1 1
R:R:F272 R:R:T301 5.19 1 Yes No 6 7 1 2
L:L:?1 R:R:F272 6.83 1 Yes Yes 0 6 0 1
R:R:F275 R:R:F294 11.79 1 No No 4 4 1 1
L:L:?1 R:R:F275 3.8 1 Yes No 0 4 0 1
L:L:?1 R:R:N276 4.28 1 Yes No 0 6 0 1
L:L:?1 R:R:S279 4.68 1 Yes No 0 4 0 1
R:R:I284 R:R:P286 3.39 0 No No 1 2 1 2
L:L:?1 R:R:I284 8.9 1 Yes No 0 1 0 1
R:R:F294 R:R:V298 3.93 1 No No 4 6 1 1
L:L:?1 R:R:F294 23.53 1 Yes No 0 4 0 1
L:L:?1 R:R:V298 8.36 1 Yes No 0 6 0 1
R:R:T301 R:R:Y302 3.75 1 No Yes 7 7 2 1
L:L:?1 R:R:Y302 3.65 1 Yes Yes 0 7 0 1
R:R:I177 R:R:I195 2.94 0 No No 3 5 2 1
R:R:F275 R:R:M293 2.49 1 No No 4 4 1 2
L:L:?1 R:R:A283 0.98 1 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links17.00
Average Number Of Links With An Hub4.00
Average Interaction Strength6.39
Average Nodes In Shell33.00
Average Hubs In Shell10.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell37.00
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 Links17.00
Average Number Of Links With An Hub4.00
Average Interaction Strength6.39
Average Nodes In Shell33.00
Average Hubs In Shell10.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell37.00

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 🔍)