Code8IX
NameN-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
Synonyms
Identifier(2~{R})-2-[[(3~{S},5~{R})-3,5-dimethyl-1-adamantyl]carbonylamino]-3-phenyl-propanoic acid
FormulaC22 H29 N O3
Molecular Weight355.471
SMILESC[C@@]12CC3C[C@@](C1)(CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(=O)O)C
PubChem
Formal Charge0
Total Atoms55
Total Chiral Atoms3
Total Bonds58
Total Aromatic Bonds6
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
7S8P A Orphan A orphans MRGPRX4 Homo sapiens MS47134 - chim(NtGi2L-Gs-CtGq)/Beta1/Gamma2 2.6 2021-11-17 10.1038/s41586-021-04126-6

A 2D representation of the interactions of 8IX in 7S8P
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:F75 R:R:M102 6.22 0 No Yes 6 4 2 1
R:R:F78 R:R:M102 7.46 0 No Yes 6 4 2 1
R:R:Q79 R:R:R82 3.5 15 Yes No 6 4 2 1
R:R:M258 R:R:R82 3.72 3 Yes No 4 4 2 1
L:L:?1 R:R:R82 16.28 3 Yes No 0 4 0 1
R:R:I90 R:R:R95 15.03 3 No No 3 7 1 1
L:L:?1 R:R:I90 2.39 3 Yes No 0 3 0 1
R:R:H92 R:R:R95 13.54 0 No No 6 7 2 1
L:L:?1 R:R:R95 15.26 3 Yes No 0 7 0 1
R:R:K96 R:R:Y240 3.58 0 No No 5 4 1 2
L:L:?1 R:R:K96 9.45 3 Yes No 0 5 0 1
L:L:?1 R:R:L98 11.59 3 Yes No 0 4 0 1
R:R:V99 R:R:W158 8.58 3 No Yes 5 3 1 1
R:R:V99 R:R:Y254 2.52 3 No Yes 5 3 1 1
L:L:?1 R:R:V99 4.99 3 Yes No 0 5 0 1
R:R:M102 R:R:M258 4.33 0 Yes Yes 4 4 1 2
L:L:?1 R:R:M102 2.37 3 Yes Yes 0 4 0 1
R:R:E157 R:R:T103 2.82 3 Yes Yes 5 4 2 2
R:R:T103 R:R:W158 6.06 3 Yes Yes 4 3 2 1
R:R:F232 R:R:T103 2.59 3 Yes Yes 6 4 2 2
R:R:E157 R:R:W158 4.36 3 Yes Yes 5 3 2 1
R:R:E157 R:R:G236 4.91 3 Yes No 5 4 2 2
R:R:F232 R:R:W158 3.01 3 Yes Yes 6 3 2 1
R:R:G236 R:R:W158 9.85 3 No Yes 4 3 2 1
R:R:W158 R:R:Y254 5.79 3 Yes Yes 3 3 1 1
L:L:?1 R:R:W158 7.63 3 Yes Yes 0 3 0 1
R:R:F232 R:R:Y254 3.09 3 Yes Yes 6 3 2 1
R:R:F232 R:R:M258 4.98 3 Yes Yes 6 4 2 2
R:R:Y250 R:R:Y254 3.97 3 No Yes 3 3 1 1
L:L:?1 R:R:Y250 12.76 3 Yes No 0 3 0 1
R:R:M258 R:R:Y254 7.18 3 Yes Yes 4 3 2 1
L:L:?1 R:R:Y254 19.64 3 Yes Yes 0 3 0 1
R:R:I90 R:R:L85 1.43 3 No No 3 4 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.24
Average Nodes In Shell22.00
Average Hubs In Shell9.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell29.00
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 Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.24
Average Nodes In Shell22.00
Average Hubs In Shell9.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell29.00

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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 🔍)