CodeT0B
Name[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
Synonyms
Identifier[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
FormulaC23 H27 N5 O4
Molecular Weight437.492
SMILESCOc1cc2c(cc1OC)nc(nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccco5
PubChem132266
Formal Charge0
Total Atoms59
Total Chiral Atoms2
Total Bonds63
Total Aromatic Bonds16
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
7B6W A Amine Adrenergic Alpha1B Homo sapiens Cyclazosin - - 2.87 2022-01-12 10.1038/s41467-021-27911-3

A 2D representation of the interactions of T0B in 7B6W
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:D125 R:R:V98 5.84 1 No No 7 7 1 2
R:R:V98 R:R:Y338 3.79 1 No Yes 7 7 2 2
R:R:F101 R:R:F117 12.86 1 No Yes 4 4 2 2
R:R:F101 R:R:W121 23.05 1 No Yes 4 6 2 1
R:R:S102 R:R:W121 6.18 0 No Yes 6 6 2 1
R:R:C118 R:R:G114 3.92 1 Yes No 9 7 1 2
R:R:F117 R:R:W121 5.01 1 Yes Yes 4 6 2 1
R:R:C118 R:R:C195 7.28 1 Yes No 9 9 1 2
L:L:?1 R:R:W121 21.28 1 Yes Yes 0 6 0 1
L:L:?1 R:R:A122 4.6 1 Yes No 0 5 0 1
R:R:D125 R:R:Y338 11.49 1 No Yes 7 7 1 2
L:L:?1 R:R:D125 12.68 1 Yes No 0 7 0 1
L:L:?1 R:R:V126 9.57 1 Yes No 0 7 0 1
R:R:C129 R:R:W307 9.14 0 No Yes 6 8 1 2
L:L:?1 R:R:C129 3.71 1 Yes No 0 6 0 1
R:R:P180 R:R:W184 4.05 1 No Yes 7 7 2 2
R:R:P180 R:R:Y203 5.56 1 No Yes 7 7 2 1
R:R:E200 R:R:W184 6.54 1 Yes Yes 6 7 2 2
R:R:W184 R:R:Y203 3.86 1 Yes Yes 7 7 2 1
R:R:F310 R:R:V197 5.24 1 Yes Yes 7 5 1 1
R:R:L314 R:R:V197 4.47 0 No Yes 7 5 2 1
R:R:F330 R:R:V197 10.49 1 Yes Yes 4 5 2 1
L:L:?1 R:R:V197 13.91 1 Yes Yes 0 5 0 1
R:R:E199 R:R:E200 7.61 1 No Yes 5 6 2 2
R:R:E199 R:R:Y203 5.61 1 No Yes 5 7 2 1
R:R:E200 R:R:Y203 3.37 1 Yes Yes 6 7 2 1
R:R:S207 R:R:Y203 16.53 0 No Yes 7 7 2 1
L:L:?1 R:R:Y203 5.47 1 Yes Yes 0 7 0 1
R:R:F311 R:R:S208 3.96 1 Yes No 7 7 1 2
R:R:L314 R:R:S208 4.5 0 No No 7 7 2 2
R:R:F212 R:R:F311 21.43 0 Yes Yes 8 7 2 1
R:R:F310 R:R:W307 6.01 1 Yes Yes 7 8 1 2
R:R:F311 R:R:W307 5.01 1 Yes Yes 7 8 1 2
R:R:F310 R:R:F311 9.65 1 Yes Yes 7 7 1 1
R:R:F310 R:R:F330 4.29 1 Yes Yes 7 4 1 2
R:R:F310 R:R:L334 9.74 1 Yes No 7 6 1 1
L:L:?1 R:R:F310 11.38 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F311 7.82 1 Yes Yes 0 7 0 1
L:L:?1 R:R:D327 3.96 1 Yes No 0 1 0 1
R:R:L334 R:R:Y338 8.21 1 No Yes 6 7 1 2
L:L:?1 R:R:L334 8.89 1 Yes No 0 6 0 1
L:L:?1 R:R:G196 3 1 Yes No 0 4 0 1
L:L:?1 R:R:C118 2.78 1 Yes Yes 0 9 0 1
R:R:C118 R:R:V112 1.71 1 Yes Yes 9 3 1 2
R:R:C195 R:R:V112 1.71 1 No Yes 9 3 2 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.39
Average Nodes In Shell32.00
Average Hubs In Shell15.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell43.00
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 Hub6.00
Average Interaction Strength8.39
Average Nodes In Shell32.00
Average Hubs In Shell15.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell43.00

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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 🔍)