Code3IQ
Name(3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium
Synonyms
Identifier3-[(3~{R})-3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-pyrrolo[2,3-b]pyridine
FormulaC13 H16 N3
Molecular Weight214.286
SMILESC[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3
PubChem164575847
Formal Charge1
Total Atoms32
Total Chiral Atoms1
Total Bonds34
Total Aromatic Bonds10
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
7RAN A Amine 5-Hydroxytryptamine 5-HT2A Homo sapiens PubChem 164575847 - chim(NtGi2L-Gs-CtGq)/Beta1/Gamma2 3.45 2022-07-06 10.1038/s41586-022-05258-z

A 2D representation of the interactions of 3IQ in 7RAN
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:D155 R:R:V127 5.84 4 No No 8 8 1 2
R:R:M128 R:R:Y370 2.39 4 Yes Yes 8 7 2 1
R:R:D155 R:R:Y370 10.34 4 No Yes 8 7 1 1
L:L:?1 R:R:D155 16.79 4 Yes No 0 8 0 1
L:L:?1 R:R:V156 10.75 4 Yes No 0 6 0 1
L:L:?1 R:R:S159 7.74 4 Yes No 0 7 0 1
R:R:S242 R:R:T160 3.2 0 No No 6 7 1 2
R:R:N343 R:R:V235 4.43 0 No No 7 6 1 2
R:R:G238 R:R:I237 1.76 0 No No 6 4 1 2
L:L:?1 R:R:G238 1.76 4 Yes No 0 6 0 1
R:R:F340 R:R:S239 6.61 4 Yes No 7 6 1 2
L:L:?1 R:R:S242 4.64 4 Yes No 0 6 0 1
R:R:F243 R:R:W336 3.01 4 Yes Yes 8 8 2 2
R:R:F243 R:R:F340 21.43 4 Yes Yes 8 7 2 1
R:R:F339 R:R:W336 3.01 4 Yes Yes 7 8 1 2
R:R:F340 R:R:W336 3.01 4 Yes Yes 7 8 1 2
R:R:F339 R:R:F340 9.65 4 Yes Yes 7 7 1 1
R:R:F339 R:R:L362 2.44 4 Yes No 7 3 1 2
R:R:F339 R:R:F365 2.14 4 Yes Yes 7 5 1 2
L:L:?1 R:R:F339 15.06 4 Yes Yes 0 7 0 1
L:L:?1 R:R:F340 15.06 4 Yes Yes 0 7 0 1
L:L:?1 R:R:N343 2.83 4 Yes No 0 7 0 1
R:R:V366 R:R:Y370 6.31 4 No Yes 6 7 1 1
L:L:?1 R:R:V366 3.07 4 Yes No 0 6 0 1
R:R:W367 R:R:Y370 7.72 0 Yes Yes 6 7 2 1
L:L:?1 R:R:Y370 3.63 4 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.13
Average Nodes In Shell22.00
Average Hubs In Shell9.00
Average Links In Shell26.00
Average Links Mediated by Hubs In Shell22.00
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 Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.13
Average Nodes In Shell22.00
Average Hubs In Shell9.00
Average Links In Shell26.00
Average Links Mediated by Hubs In Shell22.00

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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 🔍)