Code3C0
NameMethscopolamine
Synonyms(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
Identifiern/a
FormulaC18 H24 N O4
Molecular Weight318.387
SMILESC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C
PubChem
Formal Charge1
Total Atoms47
Total Chiral Atoms5
Total Bonds50
Total Aromatic Bonds6
Networks4
 missing image

This ligand is also present in the following 4 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
4U16 A Amine Acetylcholine (muscarinic) M3 Rattus norvegicus N-Methyl Scopolamine - - 3.7 2014-11-26 10.1016/j.str.2014.08.022

A 2D representation of the interactions of 3C0 in 4U16
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:I116 R:R:S120 4.64 1 No Yes 9 9 2 2
R:R:I116 R:R:Y533 3.63 1 No Yes 9 9 2 1
R:R:S120 R:R:W143 3.71 1 Yes Yes 9 7 2 2
R:R:D147 R:R:S120 11.78 1 Yes Yes 9 9 1 2
R:R:S120 R:R:Y533 5.09 1 Yes Yes 9 9 2 1
R:R:F124 R:R:W143 5.01 1 Yes Yes 8 7 2 2
R:R:F124 R:R:Y529 18.57 1 Yes Yes 8 7 2 1
R:R:F124 R:R:W530 4.01 1 Yes Yes 8 8 2 2
R:R:F124 R:R:Y533 6.19 1 Yes Yes 8 9 2 1
R:R:D147 R:R:W143 3.35 1 Yes Yes 9 7 1 2
R:R:D147 R:R:Y529 5.75 1 Yes Yes 9 7 1 1
R:R:D147 R:R:Y533 10.34 1 Yes Yes 9 9 1 1
L:L:?1 R:R:D147 4.49 1 Yes Yes 0 9 0 1
R:R:W199 R:R:Y148 11.58 0 Yes No 9 9 2 1
R:R:I222 R:R:Y148 8.46 6 Yes No 8 9 2 1
L:L:?1 R:R:Y148 16.29 1 Yes No 0 9 0 1
R:R:S151 R:R:W503 3.71 1 No Yes 9 9 1 1
L:L:?1 R:R:S151 6.95 1 Yes No 0 9 0 1
R:R:V155 R:R:W503 3.68 0 No Yes 9 9 2 1
L:L:?1 R:R:A238 3.13 1 Yes No 0 9 0 1
R:R:F239 R:R:Y240 5.16 1 Yes No 9 8 2 2
R:R:F239 R:R:W503 4.01 1 Yes Yes 9 9 2 1
R:R:F239 R:R:N507 27.79 1 Yes No 9 9 2 1
R:R:N507 R:R:Y240 4.65 1 No No 9 8 1 2
R:R:F499 R:R:W503 19.04 1 No Yes 9 9 2 1
R:R:F499 R:R:N535 6.04 1 No Yes 9 9 2 2
R:R:T502 R:R:W503 4.85 1 Yes Yes 9 9 2 1
R:R:N535 R:R:T502 7.31 1 Yes Yes 9 9 2 2
R:R:C532 R:R:W503 10.45 1 No Yes 9 9 1 1
R:R:N535 R:R:W503 5.65 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W503 12.81 1 Yes Yes 0 9 0 1
R:R:W525 R:R:Y506 6.75 0 Yes No 5 9 2 1
R:R:Y506 R:R:Y529 6.95 1 No Yes 9 7 1 1
L:L:?1 R:R:Y506 10.86 1 Yes No 0 9 0 1
L:L:?1 R:R:N507 9.09 1 Yes No 0 9 0 1
R:R:Y529 R:R:Y533 8.94 1 Yes Yes 7 9 1 1
L:L:?1 R:R:Y529 17.84 1 Yes Yes 0 7 0 1
R:R:W530 R:R:Y533 7.72 1 Yes Yes 8 9 2 1
L:L:?1 R:R:C532 5.25 1 Yes No 0 9 0 1
L:L:?1 R:R:Y533 3.88 1 Yes Yes 0 9 0 1
L:L:?1 R:R:A235 2.09 1 Yes No 0 9 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.43
Average Nodes In Shell26.00
Average Hubs In Shell15.00
Average Links In Shell41.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5YC8 A Amine Acetylcholine (muscarinic) M2 Homo sapiens N-Methyl Scopolamine - - 2.5 2018-11-21 10.1038/s41589-018-0152-y

A 2D representation of the interactions of 3C0 in 5YC8
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:I72 R:R:S76 7.74 1 No No 8 8 2 2
R:R:I72 R:R:Y430 6.04 1 No Yes 8 9 2 1
R:R:D103 R:R:S76 10.31 1 Yes No 9 8 1 2
R:R:S76 R:R:Y430 8.9 1 No Yes 8 9 2 1
R:R:M77 R:R:W427 6.98 1 Yes Yes 9 9 2 2
R:R:M77 R:R:Y430 4.79 1 Yes Yes 9 9 2 1
R:R:W99 R:R:Y80 4.82 1 Yes Yes 7 8 2 2
R:R:Y426 R:R:Y80 15.89 1 Yes Yes 7 8 1 2
R:R:W427 R:R:Y80 6.75 1 Yes Yes 9 8 2 2
R:R:Y430 R:R:Y80 5.96 1 Yes Yes 9 8 1 2
R:R:D103 R:R:W99 5.58 1 Yes Yes 9 7 1 2
R:R:D103 R:R:Y430 10.34 1 Yes Yes 9 9 1 1
L:L:?1 R:R:D103 4.49 1 Yes Yes 0 9 0 1
R:R:W155 R:R:Y104 16.4 1 Yes Yes 8 8 1 1
R:R:I178 R:R:Y104 10.88 1 Yes Yes 7 8 2 1
R:R:F181 R:R:Y104 5.16 1 Yes Yes 5 8 2 1
L:L:?1 R:R:Y104 17.84 1 Yes Yes 0 8 0 1
R:R:S107 R:R:W400 6.18 1 No Yes 8 9 1 1
L:L:?1 R:R:S107 9.94 1 Yes No 0 8 0 1
R:R:N108 R:R:W155 7.91 0 Yes Yes 9 8 2 1
R:R:R110 R:R:W400 6 1 Yes Yes 9 9 2 1
R:R:N432 R:R:R110 10.85 1 Yes Yes 9 9 2 2
R:R:T190 R:R:W155 4.85 0 No Yes 9 8 2 1
L:L:?1 R:R:W155 5.28 1 Yes Yes 0 8 0 1
R:R:F181 R:R:I178 17.58 1 Yes Yes 5 7 2 2
R:R:F181 R:R:T190 7.78 1 Yes No 5 9 2 2
L:L:?1 R:R:A194 7.3 1 Yes No 0 8 0 1
R:R:F195 R:R:Y196 9.28 1 Yes Yes 9 8 2 2
R:R:F195 R:R:F396 4.29 1 Yes Yes 9 9 2 2
R:R:F195 R:R:W400 6.01 1 Yes Yes 9 9 2 1
R:R:F195 R:R:N404 20.54 1 Yes No 9 7 2 1
R:R:N404 R:R:Y196 5.81 1 No Yes 7 8 1 2
R:R:F396 R:R:W400 19.04 1 Yes Yes 9 9 2 1
R:R:F396 R:R:N432 6.04 1 Yes Yes 9 9 2 2
R:R:T399 R:R:W400 4.85 1 No Yes 9 9 2 1
R:R:N432 R:R:T399 7.31 1 Yes No 9 9 2 2
R:R:C429 R:R:W400 14.37 1 No Yes 8 9 1 1
R:R:N432 R:R:W400 9.04 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W400 11.3 1 Yes Yes 0 9 0 1
R:R:V407 R:R:Y403 5.05 0 No Yes 8 8 2 1
R:R:W422 R:R:Y403 5.79 1 Yes Yes 6 8 2 1
R:R:Y403 R:R:Y426 6.95 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Y403 14.74 1 Yes Yes 0 8 0 1
L:L:?1 R:R:N404 9.99 1 Yes No 0 7 0 1
R:R:Y426 R:R:Y430 5.96 1 Yes Yes 7 9 1 1
L:L:?1 R:R:Y426 16.29 1 Yes Yes 0 7 0 1
R:R:W427 R:R:Y430 4.82 1 Yes Yes 9 9 2 1
L:L:?1 R:R:C429 6.3 1 Yes No 0 8 0 1
L:L:?1 R:R:Y430 4.65 1 Yes Yes 0 9 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.83
Average Nodes In Shell30.00
Average Hubs In Shell21.00
Average Links In Shell49.00
Average Links Mediated by Hubs In Shell48.00
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
5ZK8 A Amine Acetylcholine (muscarinic) M2 Homo sapiens N-Methyl Scopolamine - - 3 2018-11-21 10.1038/s41589-018-0152-y

A 2D representation of the interactions of 3C0 in 5ZK8
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:D103 R:R:S76 4.42 1 Yes No 9 8 1 2
R:R:S76 R:R:Y430 8.9 1 No Yes 8 9 2 1
R:R:M77 R:R:W427 8.14 1 Yes Yes 9 9 2 2
R:R:M77 R:R:Y430 4.79 1 Yes Yes 9 9 2 1
R:R:Y426 R:R:Y80 17.87 1 Yes Yes 7 8 1 2
R:R:W427 R:R:Y80 5.79 1 Yes Yes 9 8 2 2
R:R:Y430 R:R:Y80 5.96 1 Yes Yes 9 8 1 2
R:R:D103 R:R:Y104 6.9 1 Yes Yes 9 8 1 1
R:R:D103 R:R:Y430 4.6 1 Yes Yes 9 9 1 1
L:L:?1 R:R:D103 7.18 1 Yes Yes 0 9 0 1
R:R:W155 R:R:Y104 13.5 1 Yes Yes 8 8 1 1
R:R:I159 R:R:Y104 4.84 1 No Yes 8 8 2 1
R:R:I178 R:R:Y104 9.67 1 Yes Yes 7 8 2 1
L:L:?1 R:R:Y104 19.39 1 Yes Yes 0 8 0 1
R:R:S107 R:R:W400 6.18 1 No Yes 8 9 1 1
L:L:?1 R:R:S107 10.93 1 Yes No 0 8 0 1
R:R:N108 R:R:W155 10.17 0 Yes Yes 9 8 2 1
R:R:T190 R:R:W155 4.85 0 No Yes 9 8 2 1
L:L:?1 R:R:W155 6.03 1 Yes Yes 0 8 0 1
R:R:I159 R:R:I178 5.89 1 No Yes 8 7 2 2
L:L:?1 R:R:A194 7.3 1 Yes No 0 8 0 1
R:R:F195 R:R:F396 4.29 1 Yes Yes 9 9 2 2
R:R:F195 R:R:W400 6.01 1 Yes Yes 9 9 2 1
R:R:F195 R:R:N404 24.17 1 Yes No 9 7 2 1
R:R:F396 R:R:W400 16.04 1 Yes Yes 9 9 2 1
R:R:F396 R:R:N432 4.83 1 Yes Yes 9 9 2 2
R:R:T399 R:R:W400 4.85 1 No Yes 9 9 2 1
R:R:N432 R:R:T399 10.24 1 Yes No 9 9 2 2
R:R:C429 R:R:W400 11.75 1 No Yes 8 9 1 1
R:R:N432 R:R:W400 9.04 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W400 10.55 1 Yes Yes 0 9 0 1
R:R:W422 R:R:Y403 5.79 1 Yes No 6 8 2 1
R:R:Y403 R:R:Y426 5.96 1 No Yes 8 7 1 1
L:L:?1 R:R:Y403 13.19 1 Yes No 0 8 0 1
L:L:?1 R:R:N404 9.09 1 Yes No 0 7 0 1
R:R:Y426 R:R:Y430 8.94 1 Yes Yes 7 9 1 1
L:L:?1 R:R:Y426 17.07 1 Yes Yes 0 7 0 1
R:R:W427 R:R:Y430 4.82 1 Yes Yes 9 9 2 1
L:L:?1 R:R:C429 7.35 1 Yes No 0 8 0 1
L:L:?1 R:R:Y430 4.65 1 Yes Yes 0 9 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.25
Average Nodes In Shell25.00
Average Hubs In Shell16.00
Average Links In Shell40.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5ZKC A Amine Acetylcholine (muscarinic) M2 Homo sapiens N-Methyl Scopolamine - - 2.3 2018-11-21 10.1038/s41589-018-0152-y

A 2D representation of the interactions of 3C0 in 5ZKC
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:I72 R:R:S76 7.74 1 No No 8 8 2 2
R:R:I72 R:R:Y430 6.04 1 No Yes 8 9 2 1
R:R:D103 R:R:S76 10.31 1 Yes No 9 8 1 2
R:R:S76 R:R:Y430 8.9 1 No Yes 8 9 2 1
R:R:M77 R:R:W427 6.98 1 Yes Yes 9 9 2 2
R:R:M77 R:R:Y430 4.79 1 Yes Yes 9 9 2 1
R:R:W99 R:R:Y80 4.82 1 Yes Yes 7 8 2 2
R:R:Y426 R:R:Y80 15.89 1 Yes Yes 7 8 1 2
R:R:W427 R:R:Y80 5.79 1 Yes Yes 9 8 2 2
R:R:Y430 R:R:Y80 5.96 1 Yes Yes 9 8 1 2
R:R:D103 R:R:W99 5.58 1 Yes Yes 9 7 1 2
R:R:D103 R:R:Y430 10.34 1 Yes Yes 9 9 1 1
L:L:?1 R:R:D103 4.49 1 Yes Yes 0 9 0 1
R:R:W155 R:R:Y104 15.43 1 Yes Yes 8 8 1 1
R:R:I159 R:R:Y104 3.63 1 No Yes 8 8 2 1
R:R:I178 R:R:Y104 10.88 1 Yes Yes 7 8 2 1
R:R:F181 R:R:Y104 5.16 1 Yes Yes 5 8 2 1
L:L:?1 R:R:Y104 17.07 1 Yes Yes 0 8 0 1
R:R:S107 R:R:W400 6.18 1 No Yes 8 9 1 1
L:L:?1 R:R:S107 11.92 1 Yes No 0 8 0 1
R:R:N108 R:R:W155 7.91 0 Yes Yes 9 8 2 1
R:R:R110 R:R:W400 5 1 Yes Yes 9 9 2 1
R:R:N432 R:R:R110 6.03 1 Yes Yes 9 9 2 2
R:R:T190 R:R:W155 4.85 0 No Yes 9 8 2 1
L:L:?1 R:R:W155 3.77 1 Yes Yes 0 8 0 1
R:R:I159 R:R:I178 5.89 1 No Yes 8 7 2 2
R:R:F181 R:R:I178 17.58 1 Yes Yes 5 7 2 2
R:R:F181 R:R:T190 7.78 1 Yes No 5 9 2 2
L:L:?1 R:R:A194 7.3 1 Yes No 0 8 0 1
R:R:F195 R:R:F396 4.29 1 Yes Yes 9 9 2 2
R:R:F195 R:R:W400 6.01 1 Yes Yes 9 9 2 1
R:R:F195 R:R:N404 22.96 1 Yes No 9 7 2 1
R:R:F396 R:R:W400 18.04 1 Yes Yes 9 9 2 1
R:R:F396 R:R:N432 3.62 1 Yes Yes 9 9 2 2
R:R:T399 R:R:W400 4.85 1 No Yes 9 9 2 1
R:R:N432 R:R:T399 8.77 1 Yes No 9 9 2 2
R:R:C429 R:R:W400 13.06 1 No Yes 8 9 1 1
R:R:N432 R:R:W400 9.04 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W400 11.3 1 Yes Yes 0 9 0 1
R:R:V407 R:R:Y403 5.05 0 No Yes 8 8 2 1
R:R:W422 R:R:Y403 4.82 1 Yes Yes 6 8 2 1
R:R:Y403 R:R:Y426 5.96 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Y403 15.51 1 Yes Yes 0 8 0 1
L:L:?1 R:R:N404 9.99 1 Yes No 0 7 0 1
R:R:Y426 R:R:Y430 5.96 1 Yes Yes 7 9 1 1
L:L:?1 R:R:Y426 17.07 1 Yes Yes 0 7 0 1
R:R:W427 R:R:Y430 5.79 1 Yes Yes 9 9 2 1
L:L:?1 R:R:C429 5.25 1 Yes No 0 8 0 1
L:L:?1 R:R:Y430 4.65 1 Yes Yes 0 9 0 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.85
Average Nodes In Shell30.00
Average Hubs In Shell20.00
Average Links In Shell49.00
Average Links Mediated by Hubs In Shell48.00
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 Hub6.00
Average Interaction Strength9.59
Average Nodes In Shell27.75
Average Hubs In Shell18.00
Average Links In Shell44.75
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 🔍)