CodeQDA
NameN~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
Synonyms
Identifier~{N}4,~{N}6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine
FormulaC15 H23 N5 O2 S
Molecular Weight337.44
SMILESCSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3
PubChem6604928
Formal Charge0
Total Atoms46
Total Chiral Atoms0
Total Bonds48
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
6UO8 C Aminoacid GABAB GABAB1; GABAB2 Homo sapiens SKF97541 GS39783 - 3.63 2020-06-10 10.1038/s41586-020-2408-4

A 2D representation of the interactions of QDA in 6UO8
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:I785 R:R:Y810 4.84 0 No Yes 6 9 2 1
R:R:K792 R:R:Y789 2.39 0 No No 9 8 2 1
R:R:Y789 W:W:?1009 20.04 0 No Yes 8 0 1 0
R:R:M807 R:R:V851 3.04 0 No No 7 7 1 2
R:R:M807 W:W:?1009 4.6 0 No Yes 7 0 1 0
R:R:Y810 S:S:Y697 1.99 30 Yes Yes 9 9 1 1
R:R:Y810 S:S:N698 5.81 30 Yes Yes 9 9 1 1
R:R:Y810 W:W:?1009 37.22 30 Yes Yes 9 0 1 0
R:R:N811 S:S:Y697 4.65 0 No Yes 8 9 2 1
S:S:K690 S:S:M694 2.88 0 No No 8 6 2 1
S:S:M694 W:W:?1009 13.81 0 No Yes 6 0 1 0
S:S:N698 S:S:Y697 3.49 30 Yes Yes 9 9 1 1
S:S:I701 S:S:Y697 2.42 0 No Yes 6 9 2 1
S:S:Y697 W:W:?1009 11.45 30 Yes Yes 9 0 1 0
S:S:I734 S:S:N698 2.83 0 No Yes 4 9 2 1
S:S:N698 W:W:?1009 10.06 30 Yes Yes 9 0 1 0
StatisticsValue
Average Number Of Links6.00
Average Number Of Links With An Hub3.00
Average Interaction Strength16.20
Average Nodes In Shell14.00
Average Hubs In Shell4.00
Average Links In Shell16.00
Average Links Mediated by Hubs In Shell13.00
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 Links6.00
Average Number Of Links With An Hub3.00
Average Interaction Strength16.20
Average Nodes In Shell14.00
Average Hubs In Shell4.00
Average Links In Shell16.00
Average Links Mediated by Hubs In Shell13.00

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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 🔍)