Code7IC
Name6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole
Synonyms
Identifier6-methyl-3-[(1~{S})-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1~{H}-indole
FormulaC21 H18 N2 O2 S
Molecular Weight362.445
SMILESCc1ccc2c(c1)[nH]c(c2[C@@H](C[N+](=O)[O-])c3cccs3)c4ccccc4
PubChem129407013
Formal Charge0
Total Atoms44
Total Chiral Atoms1
Total Bonds47
Total Aromatic Bonds21
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7FEE A Lipid Cannabinoid CB1 Homo sapiens PubMed 104895 ZCZ011 - 2.7 2022-06-15 10.1038/s41589-022-01038-y

A 2D representation of the interactions of 7IC in 7FEE
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:G166 R:R:S199 3.71 0 No No 8 7 2 1
R:R:I169 R:R:V196 3.07 0 No No 5 7 1 2
R:R:I169 W:W:?1 17.63 0 No Yes 5 0 1 0
R:R:F191 R:R:L252 4.87 0 No No 5 5 1 2
R:R:F191 W:W:?1 33.1 0 No Yes 5 0 1 0
R:R:G195 W:W:?1 15.5 0 No Yes 4 0 1 0
R:R:A198 R:R:I245 3.25 5 No No 5 4 1 1
R:R:A198 W:W:?1 3.89 5 No Yes 5 0 1 0
R:R:S199 W:W:?1 4.95 0 No Yes 7 0 1 0
R:R:I245 W:W:?1 9.4 5 No Yes 4 0 1 0
R:R:L253 R:R:V249 5.96 0 No No 5 5 2 1
R:R:V249 W:W:?1 4.91 0 No Yes 5 0 1 0
R:R:L165 R:R:V161 2.98 0 No No 6 6 1 2
R:R:L165 W:W:?1 2.28 0 No Yes 6 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub0.00
Average Interaction Strength11.46
Average Nodes In Shell14.00
Average Hubs In Shell1.00
Average Links In Shell14.00
Average Links Mediated by Hubs In Shell8.00
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
7WV9 A Lipid Cannabinoid CB1 Homo sapiens PubMed 104895 ZCZ011 Gi2/Beta1/Gamma2 3.36 2022-06-15 10.1038/s41589-022-01038-y

A 2D representation of the interactions of 7IC in 7WV9
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:G166 R:R:L165 5.13 9 No Yes 8 6 2 1
R:R:I169 R:R:L165 2.85 9 No Yes 5 6 1 1
R:R:L165 R:R:S199 4.5 9 Yes No 6 7 1 2
R:R:L165 W:W:?1 3.42 9 Yes Yes 6 0 1 0
R:R:G166 R:R:S199 3.71 9 No No 8 7 2 2
R:R:I169 R:R:V168 1.54 9 No No 5 4 1 2
R:R:I169 W:W:?1 11.76 9 No Yes 5 0 1 0
R:R:K192 R:R:S173 3.06 0 No No 6 4 1 2
R:R:F191 W:W:?1 9.03 0 No Yes 5 0 1 0
R:R:K192 W:W:?1 3.48 0 No Yes 6 0 1 0
R:R:G194 R:R:G195 2.11 9 No No 6 4 1 1
R:R:G194 R:R:L252 1.71 9 No No 6 5 1 2
R:R:G194 W:W:?1 8.45 9 No Yes 6 0 1 0
R:R:A198 R:R:G195 1.95 9 No No 5 4 1 1
R:R:G195 W:W:?1 8.45 9 No Yes 4 0 1 0
R:R:A198 R:R:A248 1.79 9 No No 5 7 1 1
R:R:A198 W:W:?1 2.6 9 No Yes 5 0 1 0
R:R:A248 W:W:?1 2.6 9 No Yes 7 0 1 0
R:R:V249 W:W:?1 6.14 0 No Yes 5 0 1 0
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub1.00
Average Interaction Strength6.21
Average Nodes In Shell15.00
Average Hubs In Shell2.00
Average Links In Shell19.00
Average Links Mediated by Hubs In Shell12.00
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 Links8.50
Average Number Of Links With An Hub0.50
Average Interaction Strength8.84
Average Nodes In Shell14.50
Average Hubs In Shell1.50
Average Links In Shell16.50
Average Links Mediated by Hubs In Shell10.00

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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 🔍)