Code9FI
Name~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
Synonyms
Identifier~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
FormulaC33 H41 N5 O2
Molecular Weight539.711
SMILESc1ccc2c(c1)C=CC23CCN(CC3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)NC[C@@H]6CCC[C@@H](C6)CN
PubChem9915239
Formal Charge0
Total Atoms81
Total Chiral Atoms3
Total Bonds86
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
7WIG A Peptide Somatostatin SST2 Homo sapiens L-054,264 - Gi1/Beta1/Gamma2 2.7 2022-06-01 10.1038/s41422-022-00669-z

A 2D representation of the interactions of 9FI in 7WIG
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:V298 R:R:Y50 5.05 3 No Yes 6 7 1 2
R:R:D122 R:R:F92 4.78 3 Yes Yes 6 6 1 2
R:R:F92 R:R:Q126 8.2 3 Yes Yes 6 7 2 1
R:R:F92 R:R:Y302 19.6 3 Yes Yes 6 7 2 1
R:R:L96 R:R:Y302 5.86 3 No Yes 7 7 2 1
R:R:M119 R:R:V118 3.04 0 Yes No 5 5 1 2
R:R:A181 R:R:M119 3.22 0 No Yes 4 5 2 1
R:R:C193 R:R:M119 4.86 16 No Yes 9 5 2 1
R:R:I195 R:R:M119 2.92 0 Yes Yes 5 5 2 1
L:L:?1 R:R:M119 3.39 3 Yes Yes 0 5 0 1
R:R:D122 R:R:Q126 3.92 3 Yes Yes 6 7 1 1
R:R:D122 R:R:Y302 8.05 3 Yes Yes 6 7 1 1
L:L:?1 R:R:D122 13.02 3 Yes Yes 0 6 0 1
R:R:F127 R:R:Q126 9.37 0 Yes Yes 6 7 2 1
R:R:Q126 R:R:W269 5.48 3 Yes Yes 7 8 1 2
L:L:?1 R:R:Q126 9.58 3 Yes Yes 0 7 0 1
R:R:I195 R:R:W197 9.4 0 Yes Yes 5 5 2 2
R:R:W197 R:R:Y205 2.89 7 Yes No 5 4 2 1
R:R:V280 R:R:Y205 7.57 0 No No 4 4 2 1
L:L:?1 R:R:Y205 2.81 3 Yes No 0 4 0 1
R:R:I209 R:R:N276 2.83 0 Yes No 5 6 2 1
R:R:I209 R:R:V280 10.75 0 Yes No 5 4 2 2
R:R:W269 R:R:Y273 3.86 0 Yes Yes 8 7 2 2
R:R:F272 R:R:Y273 4.13 3 Yes Yes 6 7 1 2
R:R:F272 R:R:N276 15.71 3 Yes No 6 6 1 1
R:R:F272 R:R:F294 3.22 3 Yes Yes 6 4 1 1
L:L:?1 R:R:F272 12.66 3 Yes Yes 0 6 0 1
R:R:F275 R:R:L290 3.65 3 Yes Yes 4 4 1 1
R:R:F275 R:R:F294 5.36 3 Yes Yes 4 4 1 1
L:L:?1 R:R:F275 6.82 3 Yes Yes 0 4 0 1
L:L:?1 R:R:N276 8.78 3 Yes No 0 6 0 1
L:L:?1 R:R:S279 6 3 Yes No 0 4 0 1
R:R:L290 R:R:T287 7.37 3 Yes No 4 1 1 2
L:L:?1 R:R:L290 3.32 3 Yes Yes 0 4 0 1
R:R:F294 R:R:V298 6.55 3 Yes No 4 6 1 1
L:L:?1 R:R:F294 29.22 3 Yes Yes 0 4 0 1
L:L:?1 R:R:V298 4.76 3 Yes No 0 6 0 1
L:L:?1 R:R:Y302 6.56 3 Yes Yes 0 7 0 1
R:R:F275 R:R:S278 2.64 3 Yes No 4 4 1 2
R:R:I284 R:R:L290 1.43 0 No Yes 1 4 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.91
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell39.00
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 Links12.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.91
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell39.00

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 🔍)