CodeNU2
NameRetosiban
SynonymsRetosiban
Identifier(3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione
FormulaC27 H34 N4 O5
Molecular Weight494.583
SMILESCC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c2coc(n2)C)C(=O)N3CCOCC3)C4Cc5ccccc5C4
PubChem11340891
Formal Charge0
Total Atoms70
Total Chiral Atoms4
Total Bonds74
Total Aromatic Bonds11
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
6TPK A Peptide Vasopressin and oxytocin OT Homo sapiens Retosiban - - 3.2 2020-08-05 10.1126/sciadv.abb5419

A 2D representation of the interactions of NU2 in 6TPK
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:Q92 R:R:Q96 5.12 1 Yes No 7 7 1 2
R:R:Q119 R:R:Q92 11.52 1 No Yes 7 7 1 1
R:R:Q92 R:R:S319 4.33 1 Yes No 7 7 1 2
L:L:?1 R:R:Q92 30.6 1 Yes Yes 0 7 0 1
R:R:K116 R:R:Q119 8.14 1 Yes No 4 7 1 1
R:R:F175 R:R:K116 17.37 1 Yes Yes 6 4 1 1
R:R:C187 R:R:K116 6.47 1 No Yes 9 4 2 1
L:L:?1 R:R:K116 9.73 1 Yes Yes 0 4 0 1
L:L:?1 R:R:Q119 16.32 1 Yes No 0 7 0 1
R:R:L120 R:R:Q171 14.64 0 Yes Yes 5 6 2 1
R:R:M123 R:R:W288 5.82 1 No Yes 6 8 1 1
R:R:F292 R:R:M123 3.73 1 Yes No 7 6 2 1
L:L:?1 R:R:M123 8.67 1 Yes No 0 6 0 1
R:R:I174 R:R:Q171 5.49 1 Yes Yes 5 6 2 1
R:R:F175 R:R:Q171 5.86 1 Yes Yes 6 6 1 1
R:R:Q171 R:R:Y200 6.76 1 Yes Yes 6 7 1 2
L:L:?1 R:R:Q171 5.1 1 Yes Yes 0 6 0 1
R:R:F175 R:R:I174 6.28 1 Yes Yes 6 5 1 2
R:R:I174 R:R:Y200 12.09 1 Yes Yes 5 7 2 2
R:R:A189 R:R:F175 6.93 0 No Yes 5 6 2 1
L:L:?1 R:R:F175 5.6 1 Yes Yes 0 6 0 1
R:R:I201 R:R:V299 10.75 0 No No 5 4 1 2
L:L:?1 R:R:I201 5.47 1 Yes No 0 5 0 1
R:R:F284 R:R:W288 10.02 0 No Yes 9 8 2 1
R:R:F291 R:R:W288 4.01 1 Yes Yes 7 8 1 1
R:R:F292 R:R:W288 8.02 1 Yes Yes 7 8 2 1
R:R:A318 R:R:W288 7.78 1 No Yes 7 8 2 1
R:R:N321 R:R:W288 13.56 0 No Yes 9 8 2 1
L:L:?1 R:R:W288 7.86 1 Yes Yes 0 8 0 1
R:R:F291 R:R:F292 15 1 Yes Yes 7 7 1 2
R:R:F291 R:R:Q295 8.2 1 Yes No 7 6 1 1
R:R:A318 R:R:F291 4.16 1 No Yes 7 7 2 1
L:L:?1 R:R:F291 9.33 1 Yes Yes 0 7 0 1
L:L:?1 R:R:Q295 10.2 1 Yes No 0 6 0 1
R:R:F311 R:R:Q295 3.51 0 Yes No 4 6 2 1
R:R:K116 R:R:V115 1.52 1 Yes No 4 6 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.89
Average Nodes In Shell25.00
Average Hubs In Shell12.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell35.00
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 Links10.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.89
Average Nodes In Shell25.00
Average Hubs In Shell12.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell35.00

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 🔍)