CodeU99
Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate
Synonyms
Identifiermethyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(furan-3-yl)-9-(methoxymethoxy)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate
FormulaC23 H30 O8
Molecular Weight434.48
SMILESC[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OCOC)C)c4ccoc4
PubChem44456192
Formal Charge0
Total Atoms61
Total Chiral Atoms7
Total Bonds64
Total Aromatic Bonds5
Networks2
 missing image

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
8DZP A Peptide Opioid KOP Homo sapiens momSalB - Gi1/Beta1/Gamma2 2.71 2023-05-03 10.1038/s41586-023-06030-7

A 2D representation of the interactions of U99 in 8DZP
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:M112 R:R:Y320 17.96 0 No Yes 7 6 2 1
R:R:F114 R:R:V134 6.55 0 No No 5 6 2 1
R:R:Q115 R:R:Y313 3.38 8 No Yes 7 4 1 2
R:R:Q115 R:R:Y320 11.27 8 No Yes 7 6 1 1
L:L:?1 R:R:Q115 10.35 8 Yes No 0 7 0 1
L:L:?1 R:R:V134 4.63 8 Yes No 0 6 0 1
R:R:L135 R:R:L212 5.54 0 No No 4 4 1 2
L:L:?1 R:R:L135 13.99 8 Yes No 0 4 0 1
L:L:?1 R:R:D138 17.94 8 Yes No 0 6 0 1
R:R:L212 R:R:Y139 3.52 0 No No 4 5 2 1
R:R:M226 R:R:Y139 3.59 0 No No 5 5 2 1
L:L:?1 R:R:Y139 6.38 8 Yes No 0 5 0 1
R:R:F143 R:R:M142 4.98 0 Yes No 6 7 2 1
R:R:M142 R:R:W287 5.82 8 No Yes 7 8 1 1
L:L:?1 R:R:M142 5.5 8 Yes No 0 7 0 1
R:R:I294 R:R:K227 8.72 8 No No 5 4 1 2
R:R:F231 R:R:F235 6.43 8 Yes Yes 5 8 2 2
R:R:F231 R:R:H291 5.66 8 Yes Yes 5 8 2 1
R:R:F235 R:R:H291 7.92 8 Yes Yes 8 8 2 1
R:R:F283 R:R:W287 5.01 0 No Yes 9 8 2 1
R:R:H291 R:R:W287 5.29 8 Yes Yes 8 8 1 1
R:R:N322 R:R:W287 14.69 0 No Yes 9 8 2 1
L:L:?1 R:R:W287 4.43 8 Yes Yes 0 8 0 1
R:R:I290 R:R:I294 4.42 8 No No 6 5 1 1
R:R:C315 R:R:I290 3.27 0 No No 7 6 2 1
L:L:?1 R:R:I290 3.33 8 Yes No 0 6 0 1
L:L:?1 R:R:H291 4 8 Yes Yes 0 8 0 1
R:R:F293 R:R:Y312 7.22 0 No No 5 4 2 1
L:L:?1 R:R:I294 8.88 8 Yes No 0 5 0 1
R:R:I316 R:R:Y312 10.88 8 No No 5 4 1 1
L:L:?1 R:R:Y312 9.12 8 Yes No 0 4 0 1
R:R:I316 R:R:Y320 3.63 8 No Yes 5 6 1 1
L:L:?1 R:R:I316 6.66 8 Yes No 0 5 0 1
L:L:?1 R:R:Y320 10.03 8 Yes Yes 0 6 0 1
R:R:D138 R:R:T111 2.89 0 No No 6 7 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.10
Average Nodes In Shell28.00
Average Hubs In Shell8.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell25.00
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
8DZQ A Peptide Opioid KOP Homo sapiens momSalB - Go/Beta1/Gamma2 2.82 2023-05-03 10.1038/s41586-023-06030-7

A 2D representation of the interactions of U99 in 8DZQ
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:Y313 R:R:Y66 8.94 0 Yes Yes 4 6 2 2
R:R:I316 R:R:Y66 7.25 3 Yes Yes 5 6 1 2
R:R:M112 R:R:Y320 15.57 0 No Yes 7 6 2 1
R:R:F114 R:R:V134 5.24 0 No No 5 6 2 1
R:R:Q115 R:R:Y313 5.64 3 No Yes 7 4 1 2
R:R:Q115 R:R:Y320 3.38 3 No Yes 7 6 1 1
L:L:?1 R:R:Q115 9.31 3 Yes No 0 7 0 1
L:L:?1 R:R:V134 4.63 3 Yes No 0 6 0 1
R:R:L135 R:R:Y139 4.69 3 Yes Yes 4 5 1 1
R:R:L135 R:R:L212 5.54 3 Yes Yes 4 4 1 2
L:L:?1 R:R:L135 10.76 3 Yes Yes 0 4 0 1
R:R:D138 R:R:Y320 5.75 3 No Yes 6 6 1 1
L:L:?1 R:R:D138 13.72 3 Yes No 0 6 0 1
R:R:L212 R:R:Y139 3.52 3 Yes Yes 4 5 2 1
R:R:M226 R:R:Y139 3.59 3 No Yes 5 5 2 1
L:L:?1 R:R:Y139 4.56 3 Yes Yes 0 5 0 1
R:R:I146 R:R:M142 2.92 3 No No 7 7 2 1
R:R:M142 R:R:W287 6.98 3 No Yes 7 8 1 2
L:L:?1 R:R:M142 10.99 3 Yes No 0 7 0 1
R:R:F143 R:R:V230 6.55 0 Yes No 6 5 2 1
R:R:I146 R:R:W287 7.05 3 No Yes 7 8 2 2
R:R:L212 R:R:M226 8.48 3 Yes No 4 5 2 2
R:R:I294 R:R:K227 4.36 0 No No 5 4 1 2
L:L:?1 R:R:V230 3.48 3 Yes No 0 5 0 1
R:R:H291 R:R:W287 3.17 3 Yes Yes 8 8 2 2
R:R:H291 R:R:I290 3.98 3 Yes Yes 8 6 2 1
R:R:C315 R:R:I290 3.27 0 No Yes 7 6 2 1
R:R:I290 R:R:I316 4.42 3 Yes Yes 6 5 1 1
L:L:?1 R:R:I290 4.44 3 Yes Yes 0 6 0 1
R:R:E297 R:R:F293 10.49 3 No No 5 5 2 2
R:R:F293 R:R:Y312 8.25 3 No Yes 5 4 2 1
L:L:?1 R:R:I294 11.1 3 Yes No 0 5 0 1
R:R:E297 R:R:Y312 6.73 3 No Yes 5 4 2 1
R:R:Y312 R:R:Y313 5.96 3 Yes Yes 4 4 1 2
R:R:I316 R:R:Y312 4.84 3 Yes Yes 5 4 1 1
L:L:?1 R:R:Y312 10.94 3 Yes Yes 0 4 0 1
R:R:I316 R:R:Y320 3.63 3 Yes Yes 5 6 1 1
L:L:?1 R:R:I316 6.66 3 Yes Yes 0 5 0 1
L:L:?1 R:R:Y320 9.12 3 Yes Yes 0 6 0 1
R:R:T111 R:R:Y320 2.5 0 No Yes 7 6 2 1
R:R:G197 R:R:L135 1.71 3 No Yes 4 4 2 1
R:R:G197 R:R:L212 1.71 3 No Yes 4 4 2 2
R:R:A193 R:R:L135 1.58 3 No Yes 5 4 2 1
R:R:A193 R:R:L212 1.58 3 No Yes 5 4 2 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.31
Average Nodes In Shell30.00
Average Hubs In Shell13.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell40.00
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 Links12.50
Average Number Of Links With An Hub4.50
Average Interaction Strength8.20
Average Nodes In Shell29.00
Average Hubs In Shell10.50
Average Links In Shell39.50
Average Links Mediated by Hubs In Shell32.50

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 🔍)