CodeL76
Name1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine
Synonyms
Identifier1-[4-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1~{H}-1,2,3-triazol-5-yl]-~{N},~{N}-dimethyl-methanamine
FormulaC26 H28 F7 N5 O2
Molecular Weight575.522
SMILESC[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F
PubChem9809077
Formal Charge0
Total Atoms68
Total Chiral Atoms3
Total Bonds71
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
6E59 A Peptide Tachykinin NK1 Homo sapiens L-760735 - - 3.4 2018-12-12 10.1073/pnas.1812717115

A 2D representation of the interactions of L76 in 6E59
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:F90 R:R:H108 11.31 1 Yes No 6 5 1 2
R:R:F90 R:R:Y287 5.16 1 Yes No 6 5 1 2
R:R:F90 R:R:M291 9.95 1 Yes Yes 6 5 1 2
L:L:?1 R:R:F90 7.25 1 Yes Yes 0 6 0 1
R:R:N109 R:R:Q165 11.88 1 No Yes 5 6 1 1
R:R:I182 R:R:N109 9.91 1 Yes No 4 5 2 1
L:L:?1 R:R:N109 4.9 1 Yes No 0 5 0 1
L:L:?1 R:R:P112 9.77 1 Yes No 0 6 0 1
R:R:I113 R:R:Q165 4.12 1 Yes Yes 5 6 1 1
R:R:I113 R:R:V200 4.61 1 Yes No 5 5 1 2
L:L:?1 R:R:I113 9.34 1 Yes Yes 0 5 0 1
R:R:I204 R:R:V116 6.14 1 No No 6 7 1 1
R:R:V116 R:R:W261 3.68 1 No Yes 7 8 1 1
L:L:?1 R:R:V116 7.98 1 Yes No 0 7 0 1
R:R:F117 R:R:I204 3.77 1 Yes No 7 6 2 1
R:R:I182 R:R:Q165 6.86 1 Yes Yes 4 6 2 1
R:R:Q165 R:R:Y196 11.27 1 Yes No 6 6 1 2
L:L:?1 R:R:Q165 14.26 1 Yes Yes 0 6 0 1
R:R:E183 R:R:E193 8.88 0 No Yes 3 4 2 1
R:R:E193 R:R:Y192 10.1 0 Yes No 4 4 1 2
L:L:?1 R:R:E193 7.1 1 Yes Yes 0 4 0 1
R:R:H197 R:R:I198 6.63 1 Yes No 5 5 1 2
R:R:H197 R:R:T201 4.11 1 Yes No 5 6 1 2
R:R:H197 R:R:L269 9 1 Yes No 5 5 1 2
R:R:H197 R:R:Y272 11.98 1 Yes No 5 5 1 2
L:L:?1 R:R:H197 8.42 1 Yes Yes 0 5 0 1
R:R:H265 R:R:T201 6.85 0 No No 7 6 1 2
R:R:L269 R:R:T201 4.42 1 No No 5 6 2 2
L:L:?1 R:R:I204 8.49 1 Yes No 0 6 0 1
R:R:H265 R:R:Y205 7.62 0 No Yes 7 8 1 2
R:R:F257 R:R:W261 7.02 0 No Yes 9 8 2 1
R:R:A294 R:R:W261 3.89 0 No Yes 7 8 2 1
R:R:S297 R:R:W261 7.41 0 No Yes 9 8 2 1
L:L:?1 R:R:W261 5.42 1 Yes Yes 0 8 0 1
R:R:F264 R:R:F268 6.43 1 Yes No 7 6 1 1
R:R:F264 R:R:M291 4.98 1 Yes Yes 7 5 1 2
R:R:A294 R:R:F264 4.16 0 No Yes 7 7 2 1
L:L:?1 R:R:F264 17.4 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H265 9.95 1 Yes No 0 7 0 1
R:R:F267 R:R:F268 7.5 0 No No 4 6 2 1
R:R:F267 R:R:Y287 7.22 0 No No 4 5 2 2
L:L:?1 R:R:F268 18.12 1 Yes No 0 6 0 1
R:R:M291 R:R:Y287 4.79 1 Yes No 5 5 2 2
R:R:A162 R:R:I113 3.25 0 No Yes 7 5 2 1
R:R:E193 R:R:N189 2.63 0 Yes No 4 3 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.88
Average Nodes In Shell34.00
Average Hubs In Shell12.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell40.00
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 Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.88
Average Nodes In Shell34.00
Average Hubs In Shell12.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)