Code8VS
Name4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
Synonyms
Identifier4-[(2~{S})-3-[[(2~{S})-3-(3-bromophenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{R})-2-cyclohexyl-2-phenyl-ethanoyl]amino]-3-oxidanylidene-propyl]benzamide
FormulaC34 H39 Br N4 O4
Molecular Weight647.602
SMILESCNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)[C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3ccccc3)C4CCCCC4
PubChem129318963
Formal Charge0
Total Atoms82
Total Chiral Atoms3
Total Bonds85
Total Aromatic Bonds18
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
5X7D A Amine Adrenergic Beta2 Homo sapiens (S)-Carazolol PubChem 129318963 - 2.7 2017-08-16 10.1038/nature23652

A 2D representation of the interactions of 8VS in 5X7D
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:V54 R:R:Y326 5.05 0 No Yes 9 9 2 1
R:R:I58 R:R:N69 5.66 0 No Yes 7 9 2 1
R:R:F61 R:R:L64 4.87 0 No No 6 8 2 1
R:R:E62 R:R:R63 4.65 0 No No 6 6 2 1
R:R:R63 W:W:?1 18.99 0 No Yes 6 0 1 0
R:R:L64 R:R:N69 4.12 2 No Yes 8 9 1 1
R:R:L64 W:W:?1 12.98 2 No Yes 8 0 1 0
R:R:N69 R:R:T66 5.85 2 Yes No 9 7 1 2
R:R:N69 W:W:?1 15.03 2 Yes Yes 9 0 1 0
R:R:I72 R:R:Y326 9.67 0 No Yes 8 9 2 1
R:R:D331 R:R:K267 8.3 2 No No 7 6 1 2
R:R:A271 W:W:?1 4.93 0 No Yes 8 0 1 0
R:R:R328 R:R:T274 11.64 0 No No 7 8 2 1
R:R:T274 W:W:?1 6.91 0 No Yes 8 0 1 0
R:R:I278 R:R:N322 9.91 2 No Yes 8 9 2 2
R:R:I278 R:R:Y326 9.67 2 No Yes 8 9 2 1
R:R:N322 R:R:Y326 6.98 2 Yes Yes 9 9 2 1
R:R:Y326 W:W:?1 8.55 2 Yes Yes 9 0 1 0
R:R:D331 R:R:S329 5.89 2 No No 7 8 1 1
R:R:S329 W:W:?1 18 2 No Yes 8 0 1 0
R:R:D331 W:W:?1 26.88 2 No Yes 7 0 1 0
R:R:F332 R:R:F336 15 2 No Yes 9 7 1 2
R:R:F332 W:W:?1 8.89 2 No Yes 9 0 1 0
R:R:P330 R:R:S329 3.56 0 No No 5 8 2 1
R:R:C327 R:R:F332 2.79 2 No No 7 9 2 1
R:R:C327 R:R:F336 2.79 2 No Yes 7 7 2 2
R:R:K270 W:W:?1 0.73 0 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub2.00
Average Interaction Strength12.19
Average Nodes In Shell24.00
Average Hubs In Shell5.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell20.00
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 Hub2.00
Average Interaction Strength12.19
Average Nodes In Shell24.00
Average Hubs In Shell5.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell20.00

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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 🔍)