CodeA6F
NameDanavorexton
Synonyms
  • Methyl (2R,3S)-3-[(Methylsulfonyl)Amino]-2-{[(Cis-4-Phenylcyclohexyl)Oxy]Methyl}Piperidine-1-Carboxylate
  • Methyl (2r,3s)-3-((methylsulfonyl)amino)-2-(((cis-4-phenylcyclohexyl)oxy)methyl)piperidine-1-carboxylate
  • 1-piperidinecarboxylic acid, 3-((methylsulfonyl)amino)-2-(((cis-4-phenylcyclohexyl)oxy)methyl)-, methyl ester, (2r,3s)-
  • Danavorexton
Identifiermethyl (2~{R},3~{S})-3-(methylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
FormulaC21 H32 N2 O5 S
Molecular Weight424.554
SMILESCOC(=O)N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
PubChem
Formal Charge0
Total Atoms61
Total Chiral Atoms2
Total Bonds63
Total Aromatic Bonds6
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SQO A Peptide Orexin OX2 Homo sapiens TAK-925 - Gi1/Beta1/Gamma2 3.17 2022-05-25 10.1038/s41467-022-30601-3

A 2D representation of the interactions of A6F in 7SQO
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:C107 R:R:Q134 6.1 0 No No 7 7 2 1
R:R:C107 R:R:Y354 8.06 0 No Yes 7 7 2 2
R:R:A110 R:R:Q134 3.03 0 No No 4 7 2 1
R:R:H350 R:R:T111 17.8 11 Yes No 5 7 1 2
R:R:T111 R:R:Y354 6.24 11 No Yes 7 7 2 2
L:L:?1 R:R:V114 4.64 11 Yes No 0 5 0 1
R:R:I130 R:R:P131 5.08 0 No No 5 5 2 1
L:L:?1 R:R:Q134 23.85 11 Yes No 0 7 0 1
R:R:M184 R:R:T135 6.02 0 Yes No 7 6 2 1
L:L:?1 R:R:T135 9.19 11 Yes No 0 6 0 1
R:R:V138 R:R:Y317 3.79 0 No Yes 6 7 1 2
L:L:?1 R:R:V138 17.41 11 Yes No 0 6 0 1
R:R:M184 R:R:Y223 4.79 0 Yes Yes 7 8 2 2
R:R:F227 R:R:M184 4.98 0 No Yes 5 7 1 2
R:R:E212 R:R:Q187 5.1 15 Yes No 4 6 2 1
R:R:Q187 R:R:Y223 4.51 0 No Yes 6 8 1 2
L:L:?1 R:R:Q187 4.15 11 Yes No 0 6 0 1
L:L:?1 R:R:F227 9.49 11 Yes No 0 5 0 1
L:L:?1 R:R:T231 8.04 11 Yes No 0 6 0 1
R:R:I320 R:R:P319 3.39 11 Yes No 7 9 1 2
R:R:I320 R:R:N324 4.25 11 Yes No 7 7 1 1
R:R:I320 R:R:S349 6.19 11 Yes No 7 6 1 2
R:R:I320 R:R:V353 4.61 11 Yes No 7 7 1 2
L:L:?1 R:R:I320 7.78 11 Yes Yes 0 7 0 1
L:L:?1 R:R:N324 13.91 11 Yes No 0 7 0 1
R:R:H350 R:R:S349 5.58 11 Yes No 5 6 1 2
R:R:H350 R:R:Y354 7.62 11 Yes Yes 5 7 1 2
L:L:?1 R:R:H350 6.01 11 Yes Yes 0 5 0 1
R:R:V353 R:R:Y354 5.05 0 No Yes 7 7 2 2
L:L:?1 R:R:P131 2.56 11 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub2.00
Average Interaction Strength9.73
Average Nodes In Shell24.00
Average Hubs In Shell8.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell27.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SR8 A Peptide Orexin OX2 Homo sapiens TAK-925 - chim(NtGi1L-Gs-CtGq)/Beta1/Gamma2 3.3 2022-06-08 10.1038/s41467-022-30601-3

A 2D representation of the interactions of A6F in 7SR8
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:Q134 R:R:T106 2.83 9 Yes No 7 5 1 2
R:R:C107 R:R:Q134 7.63 0 No Yes 7 7 2 1
R:R:C107 R:R:Y354 6.72 0 No Yes 7 7 2 2
R:R:T111 R:R:V114 3.17 9 Yes No 7 5 1 2
R:R:D115 R:R:T111 2.89 9 Yes Yes 5 7 2 1
R:R:Q134 R:R:T111 4.25 9 Yes Yes 7 7 1 1
R:R:H350 R:R:T111 8.21 9 Yes Yes 5 7 1 1
R:R:T111 R:R:Y354 9.99 9 Yes Yes 7 7 1 2
L:L:?1 R:R:T111 3.45 9 Yes Yes 0 7 0 1
R:R:D115 R:R:V114 2.92 9 Yes No 5 5 2 2
R:R:D115 R:R:H350 10.08 9 Yes Yes 5 5 2 1
R:R:F122 R:R:W120 11.02 0 No Yes 6 7 2 1
R:R:C127 R:R:W120 7.84 9 No Yes 9 7 2 1
R:R:C210 R:R:W120 13.06 9 No Yes 9 7 2 1
L:L:?1 R:R:W120 7.99 9 Yes Yes 0 7 0 1
R:R:C127 R:R:C210 5.46 9 No No 9 9 2 2
R:R:I130 R:R:P131 3.39 0 No No 5 5 2 1
R:R:I130 R:R:Q134 4.12 0 No Yes 5 7 2 1
L:L:?1 R:R:P131 8.96 9 Yes No 0 5 0 1
L:L:?1 R:R:Q134 25.93 9 Yes Yes 0 7 0 1
R:R:M184 R:R:T135 10.54 0 No No 7 6 2 1
R:R:Q187 R:R:T135 2.83 0 No No 6 6 2 1
L:L:?1 R:R:T135 5.74 9 Yes No 0 6 0 1
L:L:?1 R:R:V138 16.25 9 Yes No 0 6 0 1
R:R:F227 R:R:T231 14.27 0 No No 5 6 1 2
L:L:?1 R:R:F227 4.75 9 Yes No 0 5 0 1
R:R:I320 R:R:S349 4.64 9 Yes No 7 6 1 2
R:R:H350 R:R:I320 5.3 9 Yes Yes 5 7 1 1
R:R:I320 R:R:V353 3.07 9 Yes No 7 7 1 2
L:L:?1 R:R:I320 7.78 9 Yes Yes 0 7 0 1
R:R:N324 R:R:R328 3.62 0 No Yes 7 4 1 2
L:L:?1 R:R:N324 7.49 9 Yes No 0 7 0 1
R:R:F346 R:R:H350 3.39 0 No Yes 4 5 2 1
L:L:?1 R:R:H350 8.01 9 Yes Yes 0 5 0 1
R:R:A110 R:R:Q134 1.52 0 No Yes 4 7 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.63
Average Nodes In Shell28.00
Average Hubs In Shell9.00
Average Links In Shell35.00
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 Links10.50
Average Number Of Links With An Hub3.50
Average Interaction Strength9.68
Average Nodes In Shell26.00
Average Hubs In Shell8.50
Average Links In Shell32.50
Average Links Mediated by Hubs In Shell28.50

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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 🔍)