CodeH8J
Name(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
Synonymsmethysergide
Identifier(6~{a}~{R},9~{R})-4,7-dimethyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
FormulaC21 H27 N3 O2
Molecular Weight353.458
SMILESCC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C
PubChem9681
Formal Charge0
Total Atoms53
Total Chiral Atoms3
Total Bonds56
Total Aromatic Bonds10
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
6DRZ A Amine 5-Hydroxytryptamine 5-HT2B Homo sapiens Methysergide - - 3.1 2018-08-29 10.1038/s41594-018-0116-7

A 2D representation of the interactions of H8J in 6DRZ
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:D135 R:R:V107 5.84 1 Yes No 8 7 1 2
R:R:V107 R:R:Y370 3.79 1 No Yes 7 8 2 1
R:R:M108 R:R:W367 4.65 1 Yes Yes 8 7 2 2
R:R:M108 R:R:Y370 3.59 1 Yes Yes 8 8 2 1
R:R:D135 R:R:S139 4.42 1 Yes No 8 7 1 1
R:R:D135 R:R:Y370 6.9 1 Yes Yes 8 8 1 1
L:L:?6 R:R:D135 15.35 1 Yes Yes 0 8 0 1
R:R:A187 R:R:V136 3.39 0 No No 8 7 2 1
L:L:?6 R:R:V136 12.36 1 Yes No 0 7 0 1
L:L:?6 R:R:S139 7.93 1 Yes No 0 7 0 1
R:R:I186 R:R:T140 4.56 0 No No 6 7 2 1
L:L:?6 R:R:T140 5.56 1 Yes No 0 7 0 1
R:R:F217 R:R:P189 7.22 0 Yes No 7 8 1 2
R:R:F217 R:R:V190 5.24 0 Yes No 7 6 1 2
L:L:?6 R:R:V208 3.37 1 Yes No 0 3 0 1
R:R:F214 R:R:L209 6.09 6 Yes No 5 5 2 1
L:L:?6 R:R:L209 5.22 1 Yes No 0 5 0 1
R:R:F214 R:R:F217 4.29 6 Yes Yes 5 7 2 1
L:L:?6 R:R:F217 5.51 1 Yes Yes 0 7 0 1
R:R:F341 R:R:S222 5.28 1 Yes No 7 7 1 2
R:R:N344 R:R:S222 4.47 0 No No 6 7 2 2
R:R:F226 R:R:W337 4.01 1 Yes Yes 8 8 2 2
R:R:F226 R:R:F341 24.65 1 Yes Yes 8 7 2 1
R:R:F340 R:R:W337 6.01 1 Yes Yes 7 8 1 2
R:R:F341 R:R:W337 8.02 1 Yes Yes 7 8 1 2
R:R:F340 R:R:F341 9.65 1 Yes Yes 7 7 1 1
R:R:F340 R:R:N344 6.04 1 Yes No 7 6 1 2
R:R:F340 R:R:L362 4.87 1 Yes No 7 5 1 2
R:R:F340 R:R:V366 3.93 1 Yes No 7 6 1 1
L:L:?6 R:R:F340 16.54 1 Yes Yes 0 7 0 1
L:L:?6 R:R:F341 11.94 1 Yes Yes 0 7 0 1
R:R:V366 R:R:W367 3.68 1 No Yes 6 7 1 2
L:L:?6 R:R:V366 3.37 1 Yes No 0 6 0 1
R:R:W367 R:R:Y370 6.75 1 Yes Yes 7 8 2 1
L:L:?6 R:R:Y370 3.54 1 Yes Yes 0 8 0 1
R:R:G225 R:R:T140 1.82 0 No No 7 7 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.24
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell32.00
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 Hub5.00
Average Interaction Strength8.24
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell32.00

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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 🔍)