CodeY9J
NameTreprostinil
SynonymsTreprostinil
Identifier2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
FormulaC23 H34 O5
Molecular Weight390.513
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1O)OCC(=O)O)O
PubChem6918140
Formal Charge0
Total Atoms62
Total Chiral Atoms5
Total Bonds64
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
8X7A A Lipid Prostanoid I2 Homo sapiens Treprostinil - Gs/Beta1/Gamma2 2.56 2024-03-06 10.1126/sciadv.adk5184

A 2D representation of the interactions of Y9J in 8X7A
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:R279 R:R:T19 7.76 0 Yes No 7 4 1 2
L:L:?1 R:R:S20 12.4 3 Yes No 0 8 0 1
R:R:M23 R:R:R279 6.2 26 No Yes 7 7 2 1
R:R:T64 R:R:V28 3.17 0 No No 8 7 1 2
R:R:D60 R:R:P285 6.44 0 No No 9 8 2 1
L:L:?1 R:R:T64 5.62 3 Yes No 0 8 0 1
R:R:F95 R:R:L67 8.53 3 Yes No 5 6 1 1
L:L:?1 R:R:L67 9.67 3 Yes No 0 6 0 1
R:R:F72 R:R:V71 3.93 3 No No 5 7 2 1
R:R:S168 R:R:V71 4.85 3 No No 8 7 1 1
L:L:?1 R:R:V71 7.57 3 Yes No 0 7 0 1
R:R:F95 R:R:L81 4.87 3 Yes No 5 5 1 2
R:R:F95 R:R:M99 4.98 3 Yes Yes 5 7 1 2
L:L:?1 R:R:F95 5.42 3 Yes Yes 0 5 0 1
R:R:M99 R:R:W169 4.65 3 Yes Yes 7 6 2 1
R:R:F171 R:R:M99 3.73 3 Yes Yes 7 7 2 2
R:R:F278 R:R:M99 6.22 3 Yes Yes 6 7 1 2
R:R:W169 R:R:Y164 19.29 3 Yes Yes 6 7 1 2
R:R:F171 R:R:Y164 4.13 3 Yes Yes 7 7 2 2
R:R:E271 R:R:Y164 13.47 3 Yes Yes 3 7 2 2
R:R:P166 R:R:W169 5.4 3 No Yes 7 6 2 1
R:R:E271 R:R:P166 12.58 3 Yes No 3 7 2 2
R:R:L275 R:R:P166 14.78 3 Yes No 6 7 2 2
L:L:?1 R:R:S168 8.59 3 Yes No 0 8 0 1
R:R:F171 R:R:W169 8.02 3 Yes Yes 7 6 2 1
R:R:E271 R:R:W169 7.63 3 Yes Yes 3 6 2 1
R:R:L275 R:R:W169 7.97 3 Yes Yes 6 6 2 1
R:R:F278 R:R:W169 29.06 3 Yes Yes 6 6 1 1
L:L:?1 R:R:W169 5.79 3 Yes Yes 0 6 0 1
R:R:F171 R:R:F278 3.22 3 Yes Yes 7 6 2 1
R:R:F278 R:R:L255 3.65 3 Yes No 6 7 1 2
R:R:E271 R:R:L275 9.28 3 Yes Yes 3 6 2 2
R:R:L275 R:R:R279 7.29 3 Yes Yes 6 7 2 1
L:L:?1 R:R:F278 10.06 3 Yes Yes 0 6 0 1
L:L:?1 R:R:R279 10.03 3 Yes Yes 0 7 0 1
L:L:?1 R:R:A282 9.01 3 Yes No 0 7 0 1
L:L:?1 R:R:P285 7.3 3 Yes No 0 8 0 1
R:R:A70 R:R:F95 2.77 0 No Yes 5 5 2 1
R:R:S168 R:R:Y75 2.54 3 No No 8 7 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.31
Average Nodes In Shell27.00
Average Hubs In Shell10.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00
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 Hub4.00
Average Interaction Strength8.31
Average Nodes In Shell27.00
Average Hubs In Shell10.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00

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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 🔍)