CodeF7N
Name[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
Synonyms
Identifier[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
FormulaC24 H35 F3 N3 O3
Molecular Weight470.548
SMILESCC(C)[C@@]1(CC[C@H](C1)[NH2+][C@H]2CCOC[C@H]2OC)C(=O)N3CCc4c(cc(cn4)C(F)(F)F)C3
PubChem53316397
Formal Charge1
Total Atoms68
Total Chiral Atoms4
Total Bonds71
Total Aromatic Bonds6
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
6GPS A Protein Chemokine CCR2 Homo sapiens - MK0812 - 3.3 2019-01-02 10.1016/j.str.2018.10.027

A 2D representation of the interactions of F7N in 6GPS
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:G41 W:W:?1 6.19 0 No Yes 3 0 1 0
R:R:L44 R:R:L45 4.15 0 No Yes 5 6 2 1
R:R:L45 R:R:Y49 16.41 1 Yes Yes 6 7 1 2
R:R:L45 R:R:T292 4.42 1 Yes No 6 5 1 2
R:R:L45 W:W:?1 12.53 1 Yes Yes 6 0 1 0
R:R:T292 R:R:Y49 6.24 1 No Yes 5 7 2 2
R:R:M295 R:R:Y49 11.97 1 Yes Yes 7 7 1 2
R:R:F91 R:R:Y120 9.28 1 No Yes 6 6 2 1
R:R:F91 R:R:M295 4.98 1 No Yes 6 7 2 1
R:R:T94 R:R:W98 7.28 0 No Yes 7 6 2 1
R:R:W106 R:R:W98 4.69 1 Yes Yes 8 6 2 1
R:R:M295 R:R:W98 4.65 1 Yes Yes 7 6 1 1
R:R:W98 W:W:?1 15.8 1 Yes Yes 6 0 1 0
R:R:T117 R:R:T179 10.99 0 No No 6 5 1 2
R:R:T117 W:W:?1 7.11 0 No Yes 6 0 1 0
R:R:H121 R:R:Y120 8.71 1 Yes Yes 5 6 1 1
R:R:E291 R:R:Y120 4.49 1 No Yes 5 6 1 1
R:R:M295 R:R:Y120 4.79 1 Yes Yes 7 6 1 1
R:R:Y120 W:W:?1 7.78 1 Yes Yes 6 0 1 0
R:R:F125 R:R:H121 5.66 0 Yes Yes 7 5 2 1
R:R:H121 R:R:S172 4.18 1 Yes No 5 7 1 2
R:R:H121 R:R:N175 25.51 1 Yes Yes 5 4 1 2
R:R:H121 W:W:?1 4.65 1 Yes Yes 5 0 1 0
R:R:E291 R:R:Y259 8.98 1 No Yes 5 6 1 2
R:R:Q288 W:W:?1 11.24 0 No Yes 4 0 1 0
R:R:E291 W:W:?1 17.59 1 No Yes 5 0 1 0
R:R:M295 W:W:?1 5.12 1 Yes Yes 7 0 1 0
R:R:I40 W:W:?1 3.44 0 No Yes 4 0 1 0
R:R:A102 R:R:L45 3.15 0 No Yes 5 6 2 1
R:R:Q288 R:R:V37 2.87 0 No No 4 5 1 2
R:R:V289 W:W:?1 2.7 0 No Yes 5 0 1 0
R:R:D284 R:R:Q288 1.31 0 No No 4 4 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.56
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell29.00
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
6GPX A Protein Chemokine CCR2 Homo sapiens - MK0812 - 2.7 2019-01-02 10.1016/j.str.2018.10.027

A 2D representation of the interactions of F7N in 6GPX
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:Q288 R:R:V37 4.3 0 No No 4 5 1 2
R:R:G41 W:W:?4 5.16 0 No Yes 3 0 1 0
R:R:L44 R:R:L45 4.15 0 No Yes 5 6 2 1
R:R:L45 R:R:Y49 12.89 1 Yes Yes 6 7 1 2
R:R:L45 R:R:T292 5.9 1 Yes No 6 5 1 1
R:R:L45 W:W:?4 14.2 1 Yes Yes 6 0 1 0
R:R:T292 R:R:Y49 8.74 1 No Yes 5 7 1 2
R:R:M295 R:R:Y49 15.57 1 Yes Yes 7 7 1 2
R:R:F91 R:R:Y120 16.5 0 No Yes 6 6 2 1
R:R:T94 R:R:W98 8.49 0 No Yes 7 6 2 1
R:R:W106 R:R:W98 6.56 1 Yes Yes 8 6 2 1
R:R:W98 R:R:Y120 4.82 1 Yes Yes 6 6 1 1
R:R:M295 R:R:W98 4.65 1 Yes Yes 7 6 1 1
R:R:W98 W:W:?4 13.06 1 Yes Yes 6 0 1 0
R:R:T117 R:R:T179 12.56 0 No No 6 5 1 2
R:R:T117 W:W:?4 7.11 0 No Yes 6 0 1 0
R:R:H121 R:R:Y120 10.89 1 Yes Yes 5 6 1 1
R:R:R206 R:R:Y120 4.12 1 Yes Yes 5 6 2 1
R:R:E291 R:R:Y120 5.61 1 Yes Yes 5 6 1 1
R:R:M295 R:R:Y120 4.79 1 Yes Yes 7 6 1 1
R:R:Y120 W:W:?4 12.02 1 Yes Yes 6 0 1 0
R:R:H121 R:R:S172 4.18 1 Yes No 5 7 1 2
R:R:H121 R:R:N175 24.23 1 Yes No 5 4 1 2
R:R:H121 W:W:?4 4.65 1 Yes Yes 5 0 1 0
R:R:R206 R:R:Y259 8.23 1 Yes Yes 5 6 2 2
R:R:E291 R:R:Y259 6.73 1 Yes Yes 5 6 1 2
R:R:Q288 W:W:?4 17.67 0 No Yes 4 0 1 0
R:R:E291 R:R:M295 5.41 1 Yes Yes 5 7 1 1
R:R:E291 W:W:?4 21.58 1 Yes Yes 5 0 1 0
R:R:T292 W:W:?4 8 1 No Yes 5 0 1 0
R:R:M295 W:W:?4 5.12 1 Yes Yes 7 0 1 0
R:R:A102 R:R:L45 3.15 0 No Yes 5 6 2 1
R:R:V289 W:W:?4 2.7 0 No Yes 5 0 1 0
R:R:I40 W:W:?4 2.58 0 No Yes 4 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength9.49
Average Nodes In Shell25.00
Average Hubs In Shell11.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell32.00
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 Links11.50
Average Number Of Links With An Hub5.50
Average Interaction Strength9.02
Average Nodes In Shell25.50
Average Hubs In Shell11.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell30.50

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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 🔍)