Code7I4
Name1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
Synonyms
Identifier1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
FormulaC23 H24 F N3 O3
Molecular Weight409.453
SMILESCC(C)Cc1ccc(cc1)c2nc(no2)c3ccc(c(c3)F)CN4CC(C4)C(=O)O
PubChem117972004
Formal Charge0
Total Atoms54
Total Chiral Atoms0
Total Bonds57
Total Aromatic Bonds17
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7VIG A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens CBP-307 - Gi1/Beta1/Gamma2 2.89 2022-09-28 10.1073/pnas.2117716119

A 2D representation of the interactions of 7I4 in 7VIG
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:K34 R:R:Y29 7.17 1 No Yes 6 7 2 1
R:R:T109 R:R:Y29 4.99 1 Yes Yes 5 7 1 1
R:R:Y110 R:R:Y29 7.94 1 Yes Yes 5 7 2 1
R:R:W117 R:R:Y29 6.75 1 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 13.91 1 No Yes 3 7 2 1
L:L:?1 R:R:Y29 5.23 1 Yes Yes 0 7 0 1
R:R:K34 R:R:P196 10.04 1 No No 6 3 2 2
R:R:N101 R:R:Y98 3.49 1 Yes Yes 5 6 1 2
R:R:M124 R:R:Y98 8.38 1 No Yes 6 6 2 2
R:R:L297 R:R:Y98 10.55 0 No Yes 5 6 1 2
R:R:N101 R:R:S105 7.45 1 Yes Yes 5 4 1 1
R:R:N101 R:R:R120 8.44 1 Yes Yes 5 6 1 1
R:R:M124 R:R:N101 4.21 1 No Yes 6 5 2 1
L:L:?1 R:R:N101 7.15 1 Yes Yes 0 5 0 1
R:R:R120 R:R:S105 3.95 1 Yes Yes 6 4 1 1
L:L:?1 R:R:S105 7.82 1 Yes Yes 0 4 0 1
R:R:T109 R:R:Y110 3.75 1 Yes Yes 5 5 1 2
R:R:R120 R:R:T109 5.17 1 Yes Yes 6 5 1 1
L:L:?1 R:R:T109 5.48 1 Yes Yes 0 5 0 1
R:R:L112 R:R:R120 3.64 0 No Yes 5 6 2 1
R:R:R120 R:R:W117 8 1 Yes Yes 6 9 1 2
R:R:E121 R:R:W117 23.99 1 Yes Yes 5 9 1 2
R:R:W117 R:R:Y198 4.82 1 Yes Yes 9 4 2 2
R:R:E121 R:R:R120 17.45 1 Yes Yes 5 6 1 1
L:L:?1 R:R:R120 7.23 1 Yes Yes 0 6 0 1
R:R:E121 R:R:L195 6.63 1 Yes Yes 5 3 1 1
R:R:E121 R:R:Y198 4.49 1 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 3.94 1 Yes Yes 0 5 0 1
R:R:F125 R:R:Y198 10.32 1 Yes Yes 5 4 1 2
R:R:F125 R:R:Y202 4.13 1 Yes Yes 5 7 1 2
R:R:C206 R:R:F125 4.19 1 No Yes 6 5 2 1
L:L:?1 R:R:F125 26.28 1 Yes Yes 0 5 0 1
R:R:L128 R:R:W269 7.97 1 No Yes 6 8 1 1
L:L:?1 R:R:L128 10.3 1 Yes No 0 6 0 1
R:R:S129 R:R:S171 6.52 0 No No 6 8 1 2
L:L:?1 R:R:S129 5.59 1 Yes No 0 6 0 1
R:R:F265 R:R:V132 5.24 1 Yes No 9 7 2 2
R:R:V132 R:R:W269 4.9 1 No Yes 7 8 2 1
R:R:L195 R:R:V194 4.47 1 Yes Yes 3 4 1 2
R:R:L195 R:R:Y198 8.21 1 Yes Yes 3 4 1 2
L:L:?1 R:R:L195 5.15 1 Yes Yes 0 3 0 1
R:R:Y198 R:R:Y202 6.95 1 Yes Yes 4 7 2 2
R:R:C206 R:R:Y202 9.41 1 No Yes 6 7 2 2
R:R:F210 R:R:F265 4.29 1 Yes Yes 7 9 2 2
R:R:F210 R:R:W269 13.03 1 Yes Yes 7 8 2 1
R:R:F265 R:R:W269 10.02 1 Yes Yes 9 8 2 1
R:R:F265 R:R:N303 7.25 1 Yes Yes 9 9 2 2
R:R:L272 R:R:W269 3.42 1 No Yes 6 8 1 1
R:R:A300 R:R:W269 3.89 0 No Yes 7 8 2 1
R:R:N303 R:R:W269 7.91 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W269 5.08 1 Yes Yes 0 8 0 1
L:L:?1 R:R:L272 4.12 1 Yes No 0 6 0 1
L:L:?1 R:R:L297 11.33 1 Yes No 0 5 0 1
R:R:L104 R:R:R120 2.43 0 No Yes 4 6 2 1
R:R:G106 R:R:S105 1.86 0 No Yes 4 4 2 1
R:R:F125 R:R:G122 1.51 1 Yes No 5 6 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength8.05
Average Nodes In Shell34.00
Average Hubs In Shell19.00
Average Links In Shell56.00
Average Links Mediated by Hubs In Shell54.00
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
7VIH A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens CBP-307 - Gi1/Beta1/Gamma2 2.98 2022-09-28 10.1073/pnas.2117716119

A 2D representation of the interactions of 7I4 in 7VIH
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:K34 R:R:Y29 5.97 2 Yes Yes 6 7 1 2
R:R:W117 R:R:Y29 4.82 2 Yes Yes 9 7 2 2
R:R:P196 R:R:Y29 15.3 2 No Yes 3 7 2 2
R:R:K34 R:R:T32 3 2 Yes No 6 8 1 2
R:R:P196 R:R:T32 10.49 2 No No 3 8 2 2
R:R:K34 R:R:P196 8.36 2 Yes No 6 3 1 2
R:R:F291 R:R:K34 7.44 0 No Yes 1 6 2 1
L:L:?1 R:R:K34 7.34 2 Yes Yes 0 6 0 1
R:R:M124 R:R:Y98 7.18 2 Yes Yes 6 6 2 2
R:R:L297 R:R:Y98 4.69 2 Yes Yes 5 6 1 2
R:R:N101 R:R:S105 4.47 2 Yes Yes 5 4 1 1
R:R:N101 R:R:R120 7.23 2 Yes Yes 5 6 1 2
R:R:M124 R:R:N101 8.41 2 Yes Yes 6 5 2 1
L:L:?1 R:R:N101 10.22 2 Yes Yes 0 5 0 1
R:R:R120 R:R:S105 3.95 2 Yes Yes 6 4 2 1
L:L:?1 R:R:S105 7.82 2 Yes Yes 0 4 0 1
R:R:R120 R:R:W117 7 2 Yes Yes 6 9 2 2
R:R:E121 R:R:W117 16.36 2 Yes Yes 5 9 1 2
R:R:L195 R:R:W117 6.83 2 Yes Yes 3 9 2 2
R:R:W117 R:R:Y198 3.86 2 Yes Yes 9 4 2 2
R:R:E121 R:R:R120 4.65 2 Yes Yes 5 6 1 2
R:R:E121 R:R:L195 9.28 2 Yes Yes 5 3 1 2
R:R:E121 R:R:Y198 4.49 2 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 7.89 2 Yes Yes 0 5 0 1
R:R:L297 R:R:M124 4.24 2 Yes Yes 5 6 1 2
R:R:F125 R:R:Y198 11.35 0 No Yes 5 4 1 2
R:R:C206 R:R:F125 4.19 0 No No 6 5 2 1
L:L:?1 R:R:F125 18.12 2 Yes No 0 5 0 1
L:L:?1 R:R:L128 11.33 2 Yes No 0 6 0 1
R:R:S129 R:R:S171 3.26 0 No No 6 8 1 2
L:L:?1 R:R:S129 4.47 2 Yes No 0 6 0 1
R:R:L195 R:R:Y198 14.07 2 Yes Yes 3 4 2 2
L:L:?1 R:R:L272 9.27 2 Yes No 0 6 0 1
L:L:?1 R:R:L297 13.39 2 Yes Yes 0 5 0 1
R:R:G106 R:R:S105 1.86 0 No Yes 4 4 2 1
R:R:E121 R:R:G122 1.64 2 Yes No 5 6 1 2
R:R:A300 R:R:L128 1.58 0 No No 7 6 2 1
R:R:A300 R:R:L272 1.58 0 No No 7 6 2 1
R:R:A300 R:R:L297 1.58 0 No Yes 7 5 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.98
Average Nodes In Shell25.00
Average Hubs In Shell13.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00
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 Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.02
Average Nodes In Shell29.50
Average Hubs In Shell16.00
Average Links In Shell47.50
Average Links Mediated by Hubs In Shell44.00

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 🔍)