CodeXTD
Name{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
Synonyms
Identifier[2-azanyl-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
FormulaC19 H10 Cl F6 N O S
Molecular Weight449.797
SMILESc1cc(ccc1C(=O)c2c(csc2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl
PubChem25263603
Formal Charge0
Total Atoms39
Total Chiral Atoms0
Total Bonds41
Total Aromatic Bonds17
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
7LD3 A Nucleotide Adenosine A1 Homo sapiens Adenosine PubChem 25263603 Gi2/Beta1/Gamma2 3.2 2021-09-08 10.1038/s41586-021-03897-2

A 2D representation of the interactions of XTD in 7LD3
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:L18 W:W:?1 3.74 0 No Yes 5 0 1 0
R:R:F275 R:R:I19 3.77 0 Yes No 5 7 2 1
R:R:G279 R:R:I19 5.29 1 No No 5 7 1 1
R:R:I19 W:W:?1 15.43 1 No Yes 7 0 1 0
R:R:A282 R:R:V22 3.39 0 No No 6 4 1 2
R:R:F241 R:R:L245 7.31 0 No No 5 6 2 1
R:R:L242 R:R:M283 4.24 1 No No 6 6 2 1
R:R:S246 R:R:W247 3.71 1 No Yes 8 8 1 2
R:R:N280 R:R:S246 8.94 1 No No 9 8 2 1
R:R:S246 W:W:?1 5.41 1 No Yes 8 0 1 0
R:R:N280 R:R:W247 6.78 1 No Yes 9 8 2 2
R:R:L276 R:R:P249 3.28 0 No No 7 9 1 2
R:R:L276 W:W:?1 8.73 0 No Yes 7 0 1 0
R:R:G279 W:W:?1 7.71 1 No Yes 5 0 1 0
R:R:A282 W:W:?1 2.84 0 No Yes 6 0 1 0
R:R:I286 R:R:M283 2.92 0 No No 7 6 2 1
R:R:M283 W:W:?1 17.83 0 No Yes 6 0 1 0
R:R:L245 W:W:?1 2.49 0 No Yes 6 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub0.00
Average Interaction Strength8.02
Average Nodes In Shell17.00
Average Hubs In Shell3.00
Average Links In Shell18.00
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 🔍)
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub0.00
Average Interaction Strength8.02
Average Nodes In Shell17.00
Average Hubs In Shell3.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell11.00

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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 🔍)