Code1I8
Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Synonyms
Identifier(3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
FormulaC33 H41 Cl N6 O2
Molecular Weight589.171
SMILESc1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6
PubChem9938402
Formal Charge0
Total Atoms83
Total Chiral Atoms2
Total Bonds88
Total Aromatic Bonds17
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
7F58 A Peptide Melanocortin MC4 Homo sapiens THIQ - Gs/Beta1/Gamma2 3.1 2021-11-03 10.1038/s41422-021-00552-3

A 2D representation of the interactions of 1I8 in 7F58
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:N285 R:R:Q43 7.92 0 No No 4 3 1 2
L:L:?1 R:R:F45 4.72 11 Yes No 0 3 0 1
R:R:F51 R:R:L288 3.65 21 Yes No 6 4 2 1
R:R:I129 R:R:N97 14.16 11 Yes No 5 6 1 2
R:R:L288 R:R:N97 10.98 0 No No 4 6 1 2
R:R:D122 R:R:E100 7.8 11 No Yes 8 5 2 1
R:R:E100 R:R:I125 6.83 11 Yes No 5 5 1 2
R:R:D126 R:R:E100 10.39 11 Yes Yes 4 5 1 1
R:R:E100 R:R:I129 5.47 11 Yes Yes 5 5 1 1
L:L:?1 R:R:E100 13.7 11 Yes Yes 0 5 0 1
R:R:D122 R:R:D126 6.65 11 No Yes 8 4 2 1
R:R:D126 R:R:I185 4.2 11 Yes Yes 4 5 1 2
L:L:?1 R:R:D126 11.4 11 Yes Yes 0 4 0 1
L:L:?1 R:R:I129 8.3 11 Yes Yes 0 5 0 1
R:R:D189 R:R:S188 4.42 0 No No 5 4 2 1
R:R:I194 R:R:I269 7.36 0 No No 4 4 1 2
L:L:?1 R:R:I194 3.69 11 Yes No 0 4 0 1
R:R:F261 R:R:F262 7.5 11 Yes No 5 5 1 2
R:R:F261 R:R:L265 4.87 11 Yes No 5 5 1 1
R:R:F261 R:R:F284 7.5 11 Yes No 5 3 1 1
R:R:F261 R:R:I291 5.02 11 Yes No 5 6 1 2
L:L:?1 R:R:F261 3.94 11 Yes Yes 0 5 0 1
R:R:H264 R:R:L265 3.86 11 Yes No 4 5 1 1
R:R:H264 R:R:M281 5.25 11 Yes No 4 3 1 2
R:R:F284 R:R:H264 10.18 11 No Yes 3 4 1 1
R:R:H264 R:R:Y287 4.36 11 Yes Yes 4 5 1 2
L:L:?1 R:R:H264 4.99 11 Yes Yes 0 4 0 1
L:L:?1 R:R:L265 4.47 11 Yes No 0 5 0 1
L:L:?1 R:R:Y268 15.91 11 Yes No 0 5 0 1
L:L:?1 R:R:F284 11.02 11 Yes No 0 3 0 1
L:L:?1 R:R:N285 5.32 11 Yes No 0 4 0 1
L:L:?1 R:R:L288 7.16 11 Yes No 0 4 0 1
R:R:I129 R:R:S96 3.1 11 Yes No 5 6 1 2
L:L:?1 R:R:S188 2.91 11 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.50
Average Nodes In Shell27.00
Average Hubs In Shell9.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell30.00
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 Hub5.00
Average Interaction Strength7.50
Average Nodes In Shell27.00
Average Hubs In Shell9.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell30.00

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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 🔍)