CodeXNO
NameXanomeline
Synonyms(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
Identifier3-hexoxy-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl)-1,2,5-thiadiazole
FormulaC14 H23 N3 O S
Molecular Weight281.417
SMILESCCCCCCOc1c(nsn1)C2=CCCN(C2)C
PubChem60809
Formal Charge0
Total Atoms42
Total Chiral Atoms0
Total Bonds43
Total Aromatic Bonds5
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
8FX5 A Amine Acetylcholine (muscarinic) M4 Homo Sapiens Xanomeline Xanomeline Gi1/Beta1/Gamma2 2.45 2023-09-13  10.1038/s41467-023-41199-5

A 2D representation of the interactions of XNO in 8FX5
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:I81 R:R:S116 4.64 0 Yes Yes 9 8 2 1
R:R:I81 R:R:Y443 2.42 0 Yes Yes 9 9 2 1
R:R:S85 R:R:W108 3.71 2 No Yes 9 7 2 2
R:R:D112 R:R:S85 8.83 2 Yes No 9 9 1 2
R:R:S85 R:R:Y443 3.82 2 No Yes 9 9 2 1
R:R:M86 R:R:W440 4.65 2 Yes Yes 9 9 2 2
R:R:M86 R:R:Y443 8.38 2 Yes Yes 9 9 2 1
R:R:W108 R:R:Y89 2.89 2 Yes Yes 7 8 2 2
R:R:Y439 R:R:Y89 15.89 2 Yes Yes 7 8 1 2
R:R:W440 R:R:Y89 11.58 2 Yes Yes 9 8 2 2
R:R:Y443 R:R:Y89 7.94 2 Yes Yes 9 8 1 2
R:R:W108 R:R:Y443 2.89 2 Yes Yes 7 9 2 1
R:R:D112 R:R:Y113 5.75 2 Yes Yes 9 9 1 1
R:R:D112 R:R:S116 4.42 2 Yes Yes 9 8 1 1
R:R:D112 R:R:Y443 5.75 2 Yes Yes 9 9 1 1
L:L:?1 R:R:D112 8.21 2 Yes Yes 0 9 0 1
R:R:W164 R:R:Y113 15.43 2 Yes Yes 8 9 1 1
R:R:I187 R:R:Y113 10.88 2 Yes Yes 7 9 2 1
R:R:Y113 R:R:Y416 4.96 2 Yes Yes 9 9 1 1
R:R:Y113 R:R:Y439 3.97 2 Yes Yes 9 7 1 1
L:L:?1 R:R:Y113 22.06 2 Yes Yes 0 9 0 1
R:R:S116 R:R:W413 2.47 2 Yes Yes 8 9 1 1
L:L:?1 R:R:S116 9.08 2 Yes Yes 0 8 0 1
R:R:M121 R:R:N117 5.61 0 No Yes 8 9 2 1
R:R:N117 R:R:S160 4.47 2 Yes No 9 9 1 2
R:R:L163 R:R:N117 4.12 2 No Yes 8 9 2 1
R:R:N117 R:R:W164 10.17 2 Yes Yes 9 8 1 1
L:L:?1 R:R:N117 3.69 2 Yes Yes 0 9 0 1
R:R:F409 R:R:V120 3.93 2 Yes No 9 9 2 2
R:R:V120 R:R:W413 6.13 2 No Yes 9 9 2 1
R:R:L163 R:R:W164 11.39 2 No Yes 8 8 2 1
R:R:F189 R:R:W164 3.01 2 Yes Yes 8 8 2 1
R:R:T199 R:R:W164 8.49 2 No Yes 9 8 1 1
R:R:A203 R:R:W164 2.59 2 No Yes 9 8 1 1
L:L:?1 R:R:W164 12.25 2 Yes Yes 0 8 0 1
R:R:F189 R:R:I187 7.54 2 Yes Yes 8 7 2 2
R:R:I187 R:R:L190 4.28 2 Yes No 7 5 2 1
L:L:?1 R:R:L190 1.86 2 Yes No 0 5 0 1
L:L:?1 R:R:T199 3.96 2 Yes No 0 9 0 1
L:L:?1 R:R:A203 3.18 2 Yes No 0 9 0 1
R:R:F204 R:R:Y205 10.32 2 Yes Yes 9 8 2 2
R:R:F204 R:R:F409 4.29 2 Yes Yes 9 9 2 2
R:R:F204 R:R:W413 5.01 2 Yes Yes 9 9 2 1
R:R:F204 R:R:N417 15.71 2 Yes Yes 9 9 2 1
R:R:N417 R:R:Y205 3.49 2 Yes Yes 9 8 1 2
R:R:F409 R:R:W413 6.01 2 Yes Yes 9 9 2 1
R:R:T412 R:R:W413 2.43 2 No Yes 9 9 2 1
R:R:N445 R:R:T412 14.62 2 Yes No 9 9 2 2
R:R:N417 R:R:W413 3.39 2 Yes Yes 9 9 1 1
R:R:C442 R:R:W413 3.92 2 No Yes 9 9 1 1
R:R:N445 R:R:W413 6.78 2 Yes Yes 9 9 2 1
L:L:?1 R:R:W413 13.01 2 Yes Yes 0 9 0 1
R:R:N417 R:R:Y416 2.33 2 Yes Yes 9 9 1 1
R:R:V420 R:R:Y416 6.31 2 No Yes 8 9 1 1
R:R:W435 R:R:Y416 5.79 2 Yes Yes 6 9 2 1
R:R:Y416 R:R:Y439 8.94 2 Yes Yes 9 7 1 1
R:R:C442 R:R:Y416 4.03 2 No Yes 9 9 1 1
L:L:?1 R:R:Y416 14.97 2 Yes Yes 0 9 0 1
L:L:?1 R:R:N417 5.54 2 Yes Yes 0 9 0 1
R:R:V420 R:R:W435 2.45 2 No Yes 8 6 1 2
L:L:?1 R:R:V420 5.01 2 Yes No 0 8 0 1
R:R:Y439 R:R:Y443 4.96 2 Yes Yes 7 9 1 1
L:L:?1 R:R:Y439 7.09 2 Yes Yes 0 7 0 1
R:R:W440 R:R:Y443 4.82 2 Yes Yes 9 9 2 1
L:L:?1 R:R:C442 5.33 2 Yes No 0 9 0 1
L:L:?1 R:R:Y443 3.15 2 Yes Yes 0 9 0 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub10.00
Average Interaction Strength7.89
Average Nodes In Shell34.00
Average Hubs In Shell23.00
Average Links In Shell66.00
Average Links Mediated by Hubs In Shell66.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of XNO in 8FX5
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:Y89 R:R:Y92 1.99 2 Yes Yes 8 8 1 1
R:R:I93 R:R:Y89 7.25 2 Yes Yes 7 8 1 1
R:R:W108 R:R:Y89 2.89 2 Yes Yes 7 8 2 1
R:R:Y439 R:R:Y89 15.89 2 Yes Yes 7 8 2 1
R:R:W440 R:R:Y89 11.58 2 Yes Yes 9 8 2 1
R:R:Y443 R:R:Y89 7.94 2 Yes Yes 9 8 2 1
R:R:Y89 W:W:?1 6.3 2 Yes Yes 8 0 1 0
R:R:I93 R:R:T90 3.04 2 Yes Yes 7 8 1 2
R:R:T90 R:R:W440 3.64 2 Yes Yes 8 9 2 2
R:R:W98 R:R:Y92 8.68 2 Yes Yes 9 8 2 1
R:R:Q184 R:R:Y92 6.76 2 No Yes 5 8 1 1
R:R:C185 R:R:Y92 4.03 2 Yes Yes 9 8 2 1
R:R:Y92 W:W:?1 3.94 2 Yes Yes 8 0 1 0
R:R:I93 R:R:W440 3.52 2 Yes Yes 7 9 1 2
R:R:I93 W:W:?1 1.92 2 Yes Yes 7 0 1 0
R:R:W108 R:R:W98 3.75 2 Yes Yes 7 9 2 2
R:R:C185 R:R:W98 9.14 2 Yes Yes 9 9 2 2
R:R:C185 R:R:W108 3.92 2 Yes Yes 9 7 2 2
R:R:W108 R:R:Y443 2.89 2 Yes Yes 7 9 2 2
R:R:P181 R:R:V180 3.53 2 No Yes 3 5 2 2
R:R:F186 R:R:V180 13.11 2 Yes Yes 4 5 1 2
R:R:F186 R:R:P181 5.78 2 Yes No 4 3 1 2
R:R:F186 R:R:Q184 2.34 2 Yes No 4 5 1 1
R:R:Q184 W:W:?1 7.16 2 No Yes 5 0 1 0
R:R:F186 W:W:?1 4.09 2 Yes Yes 4 0 1 0
R:R:D432 W:W:?1 19.15 0 No Yes 3 0 1 0
R:R:T433 W:W:?1 2.97 0 No Yes 4 0 1 0
R:R:I437 R:R:S436 3.1 0 No No 5 6 2 1
R:R:S436 W:W:?1 7.06 0 No Yes 6 0 1 0
R:R:Y439 R:R:Y443 4.96 2 Yes Yes 7 9 2 2
R:R:W440 R:R:Y443 4.82 2 Yes Yes 9 9 2 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub4.00
Average Interaction Strength6.57
Average Nodes In Shell19.00
Average Hubs In Shell13.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell30.00
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 Links11.50
Average Number Of Links With An Hub7.00
Average Interaction Strength7.23
Average Nodes In Shell26.50
Average Hubs In Shell18.00
Average Links In Shell48.50
Average Links Mediated by Hubs In Shell48.00

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 🔍)