CodeU9I
Namemethyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
Synonyms
Identifiermethyl (3~{R})-4-[2-(3,4-dichlorophenyl)ethanoyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
FormulaC19 H25 Cl2 N3 O3
Molecular Weight414.326
SMILESCOC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
PubChem6603856
Formal Charge0
Total Atoms52
Total Chiral Atoms1
Total Bonds54
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
8DZR A Peptide Opioid KOP Homo sapiens GR89,696 - chim(NtGi2-Gt3)/Beta1/Gamma2 2.61 2023-05-03 10.1038/s41586-023-06030-7

A 2D representation of the interactions of U9I in 8DZR
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:I316 R:R:Y66 4.84 2 Yes Yes 5 6 1 2
R:R:T111 R:R:Y320 6.24 0 No No 7 6 2 1
R:R:I316 R:R:Q115 5.49 2 Yes No 5 7 1 1
R:R:Q115 R:R:Y320 9.02 2 No No 7 6 1 1
L:L:?1 R:R:Q115 15.67 2 Yes No 0 7 0 1
R:R:C131 R:R:W124 7.84 2 No Yes 9 8 2 2
R:R:C210 R:R:W124 20.89 2 No Yes 9 8 1 2
R:R:C131 R:R:C210 7.28 2 No No 9 9 2 1
L:L:?1 R:R:L135 8.15 2 Yes No 0 4 0 1
L:L:?1 R:R:D138 26.96 2 Yes No 0 6 0 1
R:R:V189 R:R:Y139 3.79 0 No No 5 5 2 1
L:L:?1 R:R:Y139 10.35 2 Yes No 0 5 0 1
R:R:M142 R:R:W287 4.65 0 No Yes 7 8 1 2
L:L:?1 R:R:M142 12.48 2 Yes No 0 7 0 1
R:R:F143 R:R:V189 13.11 0 Yes No 6 5 2 2
R:R:F143 R:R:V230 3.93 0 Yes No 6 5 2 1
R:R:I294 R:R:K227 2.91 2 No No 5 4 1 2
L:L:?1 R:R:V230 7.67 2 Yes No 0 5 0 1
R:R:F231 R:R:F235 7.5 2 Yes No 5 8 2 2
R:R:F231 R:R:H291 9.05 2 Yes Yes 5 8 2 1
R:R:F235 R:R:H291 4.53 2 No Yes 8 8 2 1
R:R:H291 R:R:W287 4.23 2 Yes Yes 8 8 1 2
R:R:I290 R:R:I294 4.42 2 Yes No 6 5 1 1
R:R:C315 R:R:I290 4.91 0 No Yes 7 6 2 1
R:R:I290 R:R:I316 2.94 2 Yes Yes 6 5 1 1
L:L:?1 R:R:I290 3.15 2 Yes Yes 0 6 0 1
L:L:?1 R:R:H291 10.4 2 Yes Yes 0 8 0 1
L:L:?1 R:R:I294 9.45 2 Yes No 0 5 0 1
R:R:I316 R:R:Y312 7.25 2 Yes Yes 5 4 1 2
L:L:?1 R:R:I316 5.25 2 Yes Yes 0 5 0 1
L:L:?1 R:R:Y320 4.31 2 Yes No 0 6 0 1
R:R:A193 R:R:Y139 2.67 0 No No 5 5 2 1
L:L:?1 R:R:C210 2.34 2 Yes No 0 9 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub3.00
Average Interaction Strength9.68
Average Nodes In Shell26.00
Average Hubs In Shell10.00
Average Links In Shell33.00
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
8DZS A Peptide Opioid KOP Homo sapiens GR89,696 - chim(NtGi2-Gz)/Beta1/Gamma2 2.65 2023-05-03 10.1038/s41586-023-06030-7

A 2D representation of the interactions of U9I in 8DZS
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:V108 R:R:Y320 2.52 0 No Yes 7 6 2 1
R:R:F114 R:R:T111 6.49 3 No Yes 5 7 2 1
R:R:T111 R:R:V134 3.17 3 Yes No 7 6 1 1
R:R:D138 R:R:T111 2.89 3 No Yes 6 7 1 1
R:R:T111 R:R:Y320 6.24 3 Yes Yes 7 6 1 1
L:L:?1 R:R:T111 4.34 3 Yes Yes 0 7 0 1
R:R:M112 R:R:Y320 13.17 0 Yes Yes 7 6 2 1
R:R:F114 R:R:V134 13.11 3 No No 5 6 2 1
R:R:Q115 R:R:Y313 3.38 3 Yes Yes 7 4 1 2
R:R:I316 R:R:Q115 8.23 3 Yes Yes 5 7 2 1
R:R:Q115 R:R:Y320 10.15 3 Yes Yes 7 6 1 1
L:L:?1 R:R:Q115 27.42 3 Yes Yes 0 7 0 1
L:L:?1 R:R:V134 5.48 3 Yes No 0 6 0 1
R:R:L135 R:R:Y139 5.86 0 No Yes 4 5 2 1
R:R:D138 R:R:Y139 3.45 3 No Yes 6 5 1 1
L:L:?1 R:R:D138 29.95 3 Yes No 0 6 0 1
R:R:V189 R:R:Y139 3.79 0 No Yes 5 5 2 1
R:R:L212 R:R:Y139 4.69 0 No Yes 4 5 2 1
L:L:?1 R:R:Y139 8.62 3 Yes Yes 0 5 0 1
R:R:F143 R:R:M142 2.49 3 Yes No 6 7 2 1
R:R:M142 R:R:W287 5.82 3 No Yes 7 8 1 1
L:L:?1 R:R:M142 10.4 3 Yes No 0 7 0 1
R:R:F143 R:R:V189 11.8 3 Yes No 6 5 2 2
R:R:F143 R:R:V230 5.24 3 Yes No 6 5 2 1
R:R:I146 R:R:W287 3.52 0 No Yes 7 8 2 1
R:R:I294 R:R:K227 8.72 0 No No 5 4 1 2
L:L:?1 R:R:V230 5.48 3 Yes No 0 5 0 1
R:R:F231 R:R:F235 7.5 3 Yes Yes 5 8 2 2
R:R:F231 R:R:H291 10.18 3 Yes Yes 5 8 2 1
R:R:F235 R:R:H291 6.79 3 Yes Yes 8 8 2 1
R:R:F283 R:R:W287 3.01 0 Yes Yes 9 8 2 1
R:R:I290 R:R:W287 9.4 3 Yes Yes 6 8 2 1
R:R:H291 R:R:W287 4.23 3 Yes Yes 8 8 1 1
R:R:G319 R:R:W287 2.81 3 No Yes 7 8 2 1
R:R:N322 R:R:W287 7.91 0 No Yes 9 8 2 1
L:L:?1 R:R:W287 4.19 3 Yes Yes 0 8 0 1
R:R:H291 R:R:I290 2.65 3 Yes Yes 8 6 1 2
R:R:I290 R:R:I316 2.94 3 Yes Yes 6 5 2 2
R:R:G319 R:R:I290 3.53 3 No Yes 7 6 2 2
L:L:?1 R:R:H291 5.67 3 Yes Yes 0 8 0 1
L:L:?1 R:R:I294 5.25 3 Yes No 0 5 0 1
R:R:I316 R:R:Y313 9.67 3 Yes Yes 5 4 2 2
L:L:?1 R:R:Y320 9.49 3 Yes Yes 0 6 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.57
Average Nodes In Shell29.00
Average Hubs In Shell15.00
Average Links In Shell43.00
Average Links Mediated by Hubs In Shell41.00
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 Hub4.50
Average Interaction Strength10.13
Average Nodes In Shell27.50
Average Hubs In Shell12.50
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell34.00

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 🔍)