Code2U8
NameMavoglurant
Synonymsmethyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate
Identifiermethyl (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-4-oxidanyl-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
FormulaC19 H23 N O3
Molecular Weight313.391
SMILESCc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O
PubChem9926832
Formal Charge0
Total Atoms46
Total Chiral Atoms3
Total Bonds48
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
4OO9 C Aminoacid Metabotropic glutamate mGlu5 Homo sapiens - Mavoglurant - 2.6 2014-07-02 10.1038/nature13396

A 2D representation of the interactions of 2U8 in 4OO9
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:I621 R:R:S658 3.1 0 No No 8 6 2 1
R:R:I625 R:R:Y629 4.84 0 No Yes 8 8 1 2
R:R:I625 W:W:?5 4.38 0 No Yes 8 0 1 0
R:R:C631 R:R:G628 3.92 0 No No 7 6 2 2
R:R:G628 R:R:S654 3.71 0 No No 6 7 2 1
R:R:A810 R:R:Y629 5.34 0 No Yes 7 8 1 2
R:R:C631 R:R:I651 3.27 0 No Yes 7 7 2 1
R:R:I651 R:R:L635 4.28 0 Yes Yes 7 7 1 2
R:R:I651 R:R:M802 8.75 0 Yes Yes 7 8 1 2
R:R:I651 W:W:?5 4.38 0 Yes Yes 7 0 1 0
R:R:P655 R:R:S654 5.34 1 Yes No 8 7 1 1
R:R:S654 W:W:?5 3.68 1 No Yes 7 0 1 0
R:R:N747 R:R:P655 9.77 1 No Yes 7 8 1 1
R:R:P655 W:W:?5 14.1 1 Yes Yes 8 0 1 0
R:R:S658 W:W:?5 6.45 0 No Yes 6 0 1 0
R:R:I751 R:R:Y659 9.67 1 Yes Yes 8 7 2 1
R:R:M778 R:R:Y659 4.79 1 Yes Yes 9 7 2 1
R:R:T781 R:R:Y659 8.74 1 No Yes 9 7 2 1
R:R:Y659 W:W:?5 10.07 1 Yes Yes 7 0 1 0
R:R:N747 R:R:Q704 6.6 1 No Yes 7 9 1 2
R:R:L744 R:R:W785 6.83 1 Yes Yes 8 8 1 2
R:R:F788 R:R:L744 6.09 1 Yes Yes 9 8 1 1
R:R:L744 W:W:?5 10.19 1 Yes Yes 8 0 1 0
R:R:N747 W:W:?5 6.74 1 No Yes 7 0 1 0
R:R:I751 R:R:M778 4.37 1 Yes Yes 8 9 2 2
R:R:I751 R:R:T781 4.56 1 Yes No 8 9 2 2
R:R:I751 R:R:W785 3.52 1 Yes Yes 8 8 2 2
R:R:I784 R:R:S809 4.64 0 No No 8 9 2 1
R:R:F788 R:R:Y792 14.44 1 Yes Yes 9 8 1 2
R:R:F788 R:R:M802 4.98 1 Yes Yes 9 8 1 2
R:R:F788 R:R:S805 7.93 1 Yes No 9 8 1 1
R:R:F788 W:W:?5 6.72 1 Yes Yes 9 0 1 0
R:R:M802 R:R:Y792 7.18 1 Yes Yes 8 8 2 2
R:R:M802 R:R:V806 3.04 1 Yes No 8 8 2 1
R:R:S805 W:W:?5 3.68 1 No Yes 8 0 1 0
R:R:V806 W:W:?5 5.48 0 No Yes 8 0 1 0
R:R:S809 W:W:?5 12.89 0 No Yes 9 0 1 0
R:R:A810 W:W:?5 4.83 0 No Yes 7 0 1 0
R:R:G652 R:R:P655 2.03 0 No Yes 5 8 2 1
R:R:G745 R:R:L744 1.71 0 No Yes 5 8 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.20
Average Nodes In Shell29.00
Average Hubs In Shell14.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell36.00
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 Hub5.00
Average Interaction Strength7.20
Average Nodes In Shell29.00
Average Hubs In Shell14.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell36.00

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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 🔍)