Code7OS
Name(2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid
Synonyms
Identifier(2~{S},3~{R})-3-cyclopropyl-3-[(2~{R})-2-[1-[(1~{S})-1-[5-fluoranyl-2-(trifluoromethyloxy)phenyl]ethyl]piperidin-4-yl]-3,4-dihydro-2~{H}-chromen-7-yl]-2-methyl-propanoic acid
FormulaC30 H35 F4 N O4
Molecular Weight549.597
SMILESC[C@@H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)O
PubChem127053597
Formal Charge0
Total Atoms74
Total Chiral Atoms4
Total Bonds78
Total Aromatic Bonds12
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
5TZY A Lipid Free fatty acid FFA1 (GPR40) Homo sapiens - MK8666; PubChem 127053597 - 3.22 2017-06-07 10.1038/nsmb.3417

A 2D representation of the interactions of 7OS in 5TZY
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:P40 R:R:Y114 6.95 1 No Yes 7 6 2 1
R:R:P40 R:R:R118 10.09 1 No No 7 8 2 2
R:R:S123 R:R:V43 3.23 1 No No 8 7 1 2
R:R:A99 R:R:Y44 9.34 1 No Yes 6 7 1 1
R:R:L100 R:R:Y44 4.69 0 Yes Yes 8 7 2 1
R:R:S123 R:R:Y44 10.17 1 No Yes 8 7 1 1
R:R:V126 R:R:Y44 10.09 1 No Yes 5 7 1 1
R:R:Y44 W:W:?2 9.76 1 Yes Yes 7 0 1 0
R:R:F88 R:R:V134 7.87 6 Yes No 5 7 2 1
R:R:L190 R:R:Y91 3.52 1 Yes Yes 6 8 1 2
R:R:G95 R:R:I130 3.53 1 No Yes 5 6 1 1
R:R:G95 W:W:?2 5.48 1 No Yes 5 0 1 0
R:R:F96 R:R:I130 11.3 1 Yes Yes 6 6 2 1
R:R:A98 R:R:I197 3.25 1 No No 7 6 1 1
R:R:A98 W:W:?2 4.04 1 No Yes 7 0 1 0
R:R:A99 W:W:?2 5.05 1 No Yes 6 0 1 0
R:R:A102 W:W:?2 6.06 0 No Yes 6 0 1 0
R:R:L106 R:R:Y114 11.72 0 No Yes 7 6 2 1
R:R:R118 R:R:Y114 6.17 1 No Yes 8 6 2 1
R:R:Y114 W:W:?2 9.76 1 Yes Yes 6 0 1 0
R:R:S123 W:W:?2 3.85 1 No Yes 8 0 1 0
R:R:I130 R:R:V126 3.07 1 Yes No 6 5 1 1
R:R:V126 W:W:?2 8.59 1 No Yes 5 0 1 0
R:R:I130 W:W:?2 8.23 1 Yes Yes 6 0 1 0
R:R:L133 R:R:L190 4.15 1 No Yes 5 6 1 1
R:R:L133 W:W:?2 10.64 1 No Yes 5 0 1 0
R:R:V134 W:W:?2 3.82 0 No Yes 7 0 1 0
R:R:H137 R:R:L190 11.57 0 Yes Yes 5 6 2 1
R:R:L190 W:W:?2 6.21 1 Yes Yes 6 0 1 0
R:R:L193 W:W:?2 3.55 0 No Yes 4 0 1 0
R:R:P194 W:W:?2 12.63 0 No Yes 9 0 1 0
R:R:I197 W:W:?2 8.23 1 No Yes 6 0 1 0
R:R:A103 R:R:Y44 2.67 0 No Yes 8 7 2 1
R:R:G94 R:R:G95 2.11 0 No No 8 5 2 1
R:R:G107 R:R:Y114 1.45 0 No Yes 8 6 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub4.00
Average Interaction Strength7.06
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell31.00
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 Links15.00
Average Number Of Links With An Hub4.00
Average Interaction Strength7.06
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell31.00

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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 🔍)