Code5XI
Namemethyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
Synonyms
Identifiermethyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
FormulaC20 H28 N4 O3
Molecular Weight372.461
SMILESCN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC
PubChem9864275
Formal Charge0
Total Atoms55
Total Chiral Atoms0
Total Bonds58
Total Aromatic Bonds6
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
7V6A A Amine Acetylcholine (muscarinic) M4 Homo sapiens PubChem 9864275 - Gi1/Beta1/Gamma2 3.6 2022-05-11 10.1038/s41467-022-30595-y

A 2D representation of the interactions of 5XI in 7V6A
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:D432 R:R:Y92 8.05 0 No Yes 3 8 1 2
R:R:Y113 R:R:Y416 10.92 1 Yes Yes 9 9 2 1
R:R:Y113 R:R:Y439 6.95 1 Yes Yes 9 7 2 2
R:R:F186 R:R:V180 5.24 0 No No 4 5 1 2
R:R:D432 R:R:Q184 3.92 0 No No 3 5 1 2
R:R:F186 R:R:L190 4.87 0 No Yes 4 5 1 2
L:L:?1 R:R:F186 31.7 1 Yes No 0 4 0 1
R:R:L190 R:R:N423 4.12 0 Yes No 5 5 2 1
R:R:N417 R:R:Y416 4.65 1 No Yes 9 9 2 1
R:R:V420 R:R:Y416 3.79 1 No Yes 8 9 1 1
R:R:Y416 R:R:Y439 9.93 1 Yes Yes 9 7 1 2
R:R:C442 R:R:Y416 4.03 0 No Yes 9 9 2 1
L:L:?1 R:R:Y416 5.62 1 Yes Yes 0 9 0 1
R:R:M419 R:R:W435 5.82 0 No Yes 7 6 2 1
L:L:?1 R:R:V420 5.1 1 Yes No 0 8 0 1
L:L:?1 R:R:N423 3.76 1 Yes No 0 5 0 1
L:L:?1 R:R:S428 3.09 1 Yes No 0 3 0 1
R:R:I430 R:R:W435 21.14 27 No Yes 6 6 2 1
L:L:?1 R:R:D432 10.23 1 Yes No 0 3 0 1
L:L:?1 R:R:W435 19.5 1 Yes Yes 0 6 0 1
R:R:C429 R:R:W435 2.61 26 No Yes 7 6 2 1
R:R:Q427 R:R:S428 1.44 0 No No 3 3 2 1
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub2.00
Average Interaction Strength11.29
Average Nodes In Shell20.00
Average Hubs In Shell7.00
Average Links In Shell22.00
Average Links Mediated by Hubs In Shell19.00
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 Links7.00
Average Number Of Links With An Hub2.00
Average Interaction Strength11.29
Average Nodes In Shell20.00
Average Hubs In Shell7.00
Average Links In Shell22.00
Average Links Mediated by Hubs In Shell19.00

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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 🔍)