Code4OT
Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone
Synonyms
Identifier[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone
FormulaC24 H21 F N4 O2 S
Molecular Weight448.513
SMILESCc1nc(c(s1)c2ccccc2F)C(=O)N3CCC[C@H]3Cc4nnc(o4)c5ccccc5
PubChem10204153
Formal Charge0
Total Atoms53
Total Chiral Atoms1
Total Bonds57
Total Aromatic Bonds22
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
4ZJC A Peptide Orexin OX1 Homo sapiens SB-674042 - - 2.83 2016-03-09 10.1038/nsmb.3183

A 2D representation of the interactions of 4OT in 4ZJC
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:L100 R:R:Y53 4.69 1 Yes Yes 8 7 2 2
R:R:S103 R:R:Y53 6.36 1 No Yes 7 7 1 2
R:R:D107 R:R:Y53 3.45 0 No Yes 6 7 2 2
R:R:Y348 R:R:Y53 4.96 1 Yes Yes 7 7 1 2
R:R:Q126 R:R:V95 4.3 1 Yes No 8 8 1 2
R:R:C99 R:R:I122 3.27 1 No Yes 8 6 2 2
R:R:C99 R:R:Q126 7.63 1 No Yes 8 8 2 1
R:R:C99 R:R:Y348 4.03 1 No Yes 8 7 2 1
R:R:L100 R:R:Y348 10.55 1 Yes Yes 8 7 2 1
R:R:S103 R:R:Y348 10.17 1 No Yes 7 7 1 1
L:L:?1 R:R:S103 5.08 1 Yes No 0 7 0 1
R:R:D107 R:R:H344 8.82 0 No Yes 6 7 2 1
R:R:I122 R:R:P123 3.39 0 Yes No 6 6 2 1
R:R:M183 R:R:P123 6.71 1 Yes No 4 6 2 1
L:L:?1 R:R:P123 14.44 1 Yes No 0 6 0 1
R:R:Q126 R:R:Y348 11.27 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Q126 19.8 1 Yes Yes 0 8 0 1
R:R:A127 R:R:M176 6.44 0 No Yes 6 8 2 2
R:R:A127 R:R:Q179 4.55 0 No Yes 6 7 2 1
R:R:V130 R:R:Y311 7.57 0 No Yes 7 8 1 2
L:L:?1 R:R:V130 5.04 1 Yes No 0 7 0 1
R:R:F219 R:R:M176 4.98 0 No Yes 6 8 1 2
R:R:M183 R:R:Q179 5.44 1 Yes Yes 4 7 2 1
R:R:E204 R:R:Q179 5.1 1 Yes Yes 5 7 2 1
R:R:Q179 R:R:Y215 11.27 1 Yes Yes 7 7 1 2
L:L:?1 R:R:Q179 12.6 1 Yes Yes 0 7 0 1
R:R:E204 R:R:M183 5.41 1 Yes Yes 5 4 2 2
R:R:E204 R:R:H216 8.62 1 Yes Yes 5 6 2 2
R:R:E204 R:R:R322 20.93 1 Yes Yes 5 6 2 2
R:R:H216 R:R:Y215 6.53 1 Yes Yes 6 7 2 2
R:R:H216 R:R:N318 6.38 1 Yes No 6 7 2 1
R:R:H216 R:R:R322 19.18 1 Yes Yes 6 6 2 2
R:R:F219 R:R:T223 11.67 0 No No 6 6 1 2
L:L:?1 R:R:F219 9.06 1 Yes No 0 6 0 1
R:R:V347 R:R:Y311 8.83 0 No Yes 7 8 2 2
R:R:I314 R:R:S343 4.64 1 Yes No 7 6 1 2
R:R:H344 R:R:I314 3.98 1 Yes Yes 7 7 1 1
R:R:I314 R:R:V347 4.61 1 Yes No 7 7 1 2
L:L:?1 R:R:I314 11.58 1 Yes Yes 0 7 0 1
R:R:N318 R:R:R322 4.82 1 No Yes 7 6 1 2
L:L:?1 R:R:N318 12.07 1 Yes No 0 7 0 1
R:R:F340 R:R:H344 4.53 1 Yes Yes 5 7 2 1
L:L:?1 R:R:H344 6.96 1 Yes Yes 0 7 0 1
L:L:?1 R:R:Y348 5.55 1 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.22
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell43.00
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 Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.22
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell43.00

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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 🔍)