CodeFN0
Name(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
Synonyms
Identifier(3~{S})-5,7-di~{tert}-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
FormulaC17 H21 F3 O3
Molecular Weight330.342
SMILESCC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O
PubChem7023848
Formal Charge0
Total Atoms44
Total Chiral Atoms1
Total Bonds45
Total Aromatic Bonds6
Networks3
 missing image

This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7C7Q C Aminoacid GABAB GABAB1; GABAB2 Homo sapiens Baclofen PubChem 7023848 - 3 2020-07-01 10.1038/s41422-020-0350-5

A 2D representation of the interactions of FN0 in 7C7Q
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 9 No Yes 6 9 1 1
R:R:A813 R:R:I785 3.25 0 No No 7 6 2 1
R:R:I785 W:W:?1 2.79 9 No Yes 6 0 1 0
R:R:A788 R:R:I809 3.25 0 No Yes 9 8 1 2
R:R:A788 W:W:?1 3.08 0 No Yes 9 0 1 0
R:R:K792 R:R:Y789 10.75 9 No No 9 8 1 1
R:R:Y789 W:W:?1 24.06 9 No Yes 8 0 1 0
R:R:K792 W:W:?1 9.65 9 No Yes 9 0 1 0
R:R:Y810 S:S:M694 5.99 9 Yes No 9 6 1 1
R:R:Y810 S:S:Y697 2.98 9 Yes Yes 9 9 1 2
R:R:Y810 S:S:N698 8.14 9 Yes Yes 9 9 1 2
R:R:Y810 W:W:?1 9.16 9 Yes Yes 9 0 1 0
S:S:D688 S:S:Y691 5.75 0 No Yes 9 6 2 1
S:S:K690 S:S:Y691 10.75 9 No Yes 8 6 1 1
S:S:K690 W:W:?1 9.65 9 No Yes 8 0 1 0
S:S:P742 S:S:Y691 11.13 0 No Yes 9 6 2 1
S:S:Y691 W:W:?1 6.87 9 Yes Yes 6 0 1 0
S:S:L738 S:S:M694 2.83 9 No No 7 6 1 1
S:S:M694 W:W:?1 15.2 9 No Yes 6 0 1 0
S:S:N698 S:S:Y697 4.65 9 Yes Yes 9 9 2 2
S:S:I734 S:S:N698 2.83 9 No Yes 4 9 2 2
S:S:I734 S:S:L738 7.14 9 No No 4 7 2 1
S:S:L738 W:W:?1 2.7 9 No Yes 7 0 1 0
R:R:M807 W:W:?1 1.38 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub2.00
Average Interaction Strength8.45
Average Nodes In Shell18.00
Average Hubs In Shell6.00
Average Links In Shell24.00
Average Links Mediated by Hubs In Shell20.00
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
7CA3 C Aminoacid GABAB GABAB1; GABAB2 Homo sapiens - rac-BHFF - 4.5 2020-11-11 10.1016/j.jmb.2020.09.023

A 2D representation of the interactions of FN0 in 7CA3
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 W:W:?902 2.79 0 No Yes 6 0 1 0
R:R:A788 W:W:?902 4.62 0 No Yes 9 0 1 0
R:R:K792 R:R:S793 3.06 10 No No 9 7 1 2
R:R:K792 S:S:Y691 3.58 10 No Yes 9 6 1 1
R:R:K792 W:W:?902 9.65 10 No Yes 9 0 1 0
R:R:Y810 S:S:M694 3.59 10 No No 9 6 1 1
R:R:Y810 S:S:N698 5.81 10 No No 9 9 1 2
R:R:Y810 W:W:?902 8.02 10 No Yes 9 0 1 0
S:S:D688 S:S:Y691 12.64 0 No Yes 9 6 2 1
S:S:K690 W:W:?902 4.13 0 No Yes 8 0 1 0
S:S:P742 S:S:Y691 11.13 10 No Yes 9 6 2 1
S:S:Y691 W:W:?902 12.6 10 Yes Yes 6 0 1 0
S:S:M694 W:W:?902 13.81 10 No Yes 6 0 1 0
S:S:L738 W:W:?902 2.7 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub1.00
Average Interaction Strength7.29
Average Nodes In Shell13.00
Average Hubs In Shell2.00
Average Links In Shell14.00
Average Links Mediated by Hubs In Shell11.00
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
7EB2 C Aminoacid GABAB GABAB1; GABAB2 Homo sapiens Baclofen rac-BHFF Gi1/Beta1/Gamma2 3.5 2021-05-05 10.1038/s41586-021-03507-1

A 2D representation of the interactions of FN0 in 7EB2
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 3.63 0 No Yes 6 9 2 1
R:R:K792 R:R:Y789 7.17 21 No No 9 8 1 1
R:R:Y789 W:W:?901 12.6 21 No Yes 8 0 1 0
R:R:K792 W:W:?901 12.4 21 No Yes 9 0 1 0
R:R:V814 R:R:Y810 8.83 0 No Yes 6 9 2 1
R:R:Y810 S:S:M694 7.18 21 Yes No 9 6 1 1
R:R:Y810 S:S:Y697 2.98 21 Yes No 9 9 1 2
R:R:Y810 S:S:N698 8.14 21 Yes No 9 9 1 2
R:R:Y810 W:W:?901 6.87 21 Yes Yes 9 0 1 0
S:S:K690 W:W:?901 17.91 0 No Yes 8 0 1 0
S:S:P742 S:S:Y691 8.34 0 No No 9 6 2 1
S:S:Y691 W:W:?901 8.02 0 No Yes 6 0 1 0
S:S:M694 S:S:N698 5.61 21 No No 6 9 1 2
S:S:M694 W:W:?901 6.91 21 No Yes 6 0 1 0
S:S:N698 S:S:Y697 3.49 21 No No 9 9 2 2
R:R:M807 W:W:?901 2.76 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub1.00
Average Interaction Strength9.64
Average Nodes In Shell13.00
Average Hubs In Shell2.00
Average Links In Shell16.00
Average Links Mediated by Hubs In Shell12.00
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 Links8.33
Average Number Of Links With An Hub1.33
Average Interaction Strength8.46
Average Nodes In Shell14.67
Average Hubs In Shell3.33
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell14.33

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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 🔍)