Code9EC
Name(1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
Synonyms
Identifier[(1~{S},2~{S},4~{R},5~{R})-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] ~{N}-(4-fluoranyl-2-thiophen-2-yl-phenyl)carbamate
FormulaC20 H22 F N2 O3 S
Molecular Weight389.464
SMILESC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C
PubChem
Formal Charge1
Total Atoms49
Total Chiral Atoms5
Total Bonds53
Total Aromatic Bonds11
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
5ZHP A Amine Acetylcholine (muscarinic) M3 Rattus norvegicus PubChem 134828589 - - 3.1 2018-11-28 10.1073/pnas.1813988115

A 2D representation of the interactions of 9EC in 5ZHP
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:F124 R:R:Y529 16.5 1 Yes Yes 8 7 2 1
R:R:F124 R:R:Y533 7.22 1 Yes Yes 8 9 2 2
R:R:D147 R:R:Y529 6.9 1 Yes Yes 9 7 2 1
R:R:D147 R:R:Y533 11.49 1 Yes Yes 9 9 2 2
R:R:W199 R:R:Y148 11.58 1 Yes Yes 9 9 1 1
R:R:I222 R:R:Y148 10.88 1 Yes Yes 8 9 2 1
R:R:Y148 R:R:Y529 4.96 1 Yes Yes 9 7 1 1
L:L:?1 R:R:Y148 16.2 1 Yes Yes 0 9 0 1
L:L:?1 R:R:S151 9.43 1 Yes No 0 9 0 1
R:R:N152 R:R:S195 8.94 1 No Yes 9 9 1 2
R:R:N152 R:R:W199 7.91 1 No Yes 9 9 1 1
L:L:?1 R:R:N152 3.45 1 Yes No 0 9 0 1
R:R:I203 R:R:W199 3.52 1 Yes Yes 9 9 2 1
R:R:F224 R:R:W199 4.01 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W199 6.44 1 Yes Yes 0 9 0 1
R:R:I203 R:R:I222 8.83 1 Yes Yes 9 8 2 2
R:R:F224 R:R:I222 5.02 1 Yes Yes 9 8 2 2
R:R:I222 R:R:L225 9.99 1 Yes Yes 8 7 2 1
R:R:F224 R:R:L225 14.61 1 Yes Yes 9 7 2 1
R:R:L225 R:R:T231 4.42 1 Yes No 7 9 1 2
L:L:?1 R:R:L225 3.48 1 Yes Yes 0 7 0 1
R:R:T231 R:R:V510 6.35 0 No Yes 9 8 2 2
L:L:?1 R:R:T234 5.56 1 Yes No 0 9 0 1
L:L:?1 R:R:A238 6.93 1 Yes No 0 9 0 1
R:R:F239 R:R:Y240 5.16 1 Yes No 9 8 1 2
R:R:F239 R:R:V243 7.87 1 Yes No 9 8 1 2
R:R:F239 R:R:F499 7.5 1 Yes Yes 9 9 1 2
R:R:F239 R:R:W503 9.02 1 Yes Yes 9 9 1 1
R:R:F239 R:R:N507 26.58 1 Yes No 9 9 1 1
L:L:?1 R:R:F239 3.83 1 Yes Yes 0 9 0 1
R:R:N507 R:R:Y240 4.65 1 No No 9 8 1 2
R:R:F499 R:R:V243 3.93 1 Yes No 9 8 2 2
R:R:F499 R:R:W503 14.03 1 Yes Yes 9 9 2 1
R:R:F499 R:R:N535 3.62 1 Yes Yes 9 9 2 2
R:R:T502 R:R:W503 4.85 1 No Yes 9 9 2 1
R:R:N535 R:R:T502 11.7 1 Yes No 9 9 2 2
R:R:C532 R:R:W503 14.37 1 No Yes 9 9 1 1
R:R:N535 R:R:W503 7.91 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W503 12.17 1 Yes Yes 0 9 0 1
R:R:V510 R:R:Y506 3.79 1 Yes Yes 8 9 2 1
R:R:W525 R:R:Y506 8.68 1 Yes Yes 5 9 2 1
R:R:Y506 R:R:Y529 9.93 1 Yes Yes 9 7 1 1
L:L:?1 R:R:Y506 11.79 1 Yes Yes 0 9 0 1
L:L:?1 R:R:N507 9.49 1 Yes No 0 9 0 1
R:R:V510 R:R:W525 3.68 1 Yes Yes 8 5 2 2
R:R:Y529 R:R:Y533 7.94 1 Yes Yes 7 9 1 2
L:L:?1 R:R:Y529 15.47 1 Yes Yes 0 7 0 1
L:L:?1 R:R:C532 5.98 1 Yes No 0 9 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.48
Average Nodes In Shell29.00
Average Hubs In Shell19.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell47.00
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 Strength8.48
Average Nodes In Shell29.00
Average Hubs In Shell19.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell47.00

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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 🔍)