CodeI32
Name4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile
SynonymsIODOCYANOPINDOLOL
Identifier4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-3-iodanyl-1H-indole-2-carbonitrile
FormulaC16 H20 I N3 O2
Molecular Weight413.253
SMILESCC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O
PubChem52918356
Formal Charge0
Total Atoms42
Total Chiral Atoms1
Total Bonds43
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
2YCZ A Amine Adrenergic Beta1 Meleagris gallopavo Iodocyanopindolol - - 3.65 2011-06-01 10.1073/pnas.1100185108

A 2D representation of the interactions of I32 in 2YCZ
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:V94 R:R:W117 4.9 1 Yes Yes 7 6 2 1
R:R:D121 R:R:V94 7.3 1 No Yes 7 7 1 2
R:R:V94 R:R:Y333 6.31 1 Yes Yes 7 7 2 1
R:R:F97 R:R:W107 6.01 1 No Yes 4 7 2 2
R:R:F97 R:R:W117 7.02 1 No Yes 4 6 2 1
R:R:G98 R:R:W117 5.63 0 No Yes 6 6 2 1
R:R:W107 R:R:W117 10.31 1 Yes Yes 7 6 2 1
L:L:?1 R:R:W117 3.28 1 Yes Yes 0 6 0 1
R:R:F201 R:R:T118 5.19 1 Yes No 4 6 1 2
R:R:D121 R:R:Y333 10.34 1 No Yes 7 7 1 1
L:L:?1 R:R:D121 18.59 1 Yes No 0 7 0 1
R:R:S173 R:R:V122 6.46 0 No No 7 6 2 1
L:L:?1 R:R:V122 4.3 1 Yes No 0 6 0 1
R:R:V125 R:R:W303 7.36 1 No Yes 6 8 1 1
L:L:?1 R:R:V125 4.3 1 Yes No 0 6 0 1
R:R:S173 R:R:T126 4.8 0 No Yes 7 6 2 2
R:R:S215 R:R:T126 9.59 0 No Yes 6 6 1 2
R:R:F201 R:R:W182 6.01 1 Yes Yes 4 5 1 2
R:R:T203 R:R:W182 7.28 1 Yes Yes 4 5 1 2
R:R:W182 R:R:Y207 5.79 1 Yes Yes 5 7 2 1
R:R:F201 R:R:T203 7.78 1 Yes Yes 4 4 1 1
R:R:F201 R:R:Y207 4.13 1 Yes Yes 4 7 1 1
L:L:?1 R:R:F201 7.9 1 Yes Yes 0 4 0 1
R:R:T203 R:R:Y207 4.99 1 Yes Yes 4 7 1 1
L:L:?1 R:R:T203 3.19 1 Yes Yes 0 4 0 1
R:R:N204 R:R:Y207 3.49 0 No Yes 5 7 2 1
R:R:S211 R:R:Y207 15.26 1 No Yes 6 7 1 1
L:L:?1 R:R:Y207 4.23 1 Yes Yes 0 7 0 1
L:L:?1 R:R:S211 8.66 1 Yes No 0 6 0 1
L:L:?1 R:R:S215 3.25 1 Yes No 0 6 0 1
R:R:F216 R:R:Y217 9.28 1 No Yes 7 5 2 2
R:R:F216 R:R:F307 31.08 1 No Yes 7 7 2 1
R:R:F307 R:R:Y217 5.16 1 Yes Yes 7 5 1 2
R:R:F299 R:R:W303 6.01 1 Yes Yes 9 8 2 1
R:R:F299 R:R:N335 8.46 1 Yes No 9 9 2 2
R:R:F306 R:R:W303 7.02 1 Yes Yes 7 8 1 1
R:R:F307 R:R:W303 6.01 1 Yes Yes 7 8 1 1
R:R:G332 R:R:W303 12.67 0 No Yes 6 8 2 1
R:R:N335 R:R:W303 3.39 1 No Yes 9 8 2 1
L:L:?1 R:R:W303 4.11 1 Yes Yes 0 8 0 1
R:R:F306 R:R:F307 7.5 1 Yes Yes 7 7 1 1
R:R:F306 R:R:F325 5.36 1 Yes No 7 4 1 2
R:R:F306 R:R:N329 13.29 1 Yes No 7 6 1 1
L:L:?1 R:R:F306 11.42 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F307 12.29 1 Yes Yes 0 7 0 1
R:R:F325 R:R:N310 6.04 0 No No 4 6 2 1
L:L:?1 R:R:N310 6.93 1 Yes No 0 6 0 1
R:R:N329 R:R:Y333 9.3 1 No Yes 6 7 1 1
L:L:?1 R:R:N329 15.84 1 Yes No 0 6 0 1
R:R:W330 R:R:Y333 10.61 0 Yes Yes 6 7 2 1
L:L:?1 R:R:Y333 3.38 1 Yes Yes 0 7 0 1
R:R:P176 R:R:Y207 2.78 0 No Yes 7 7 2 1
R:R:S215 R:R:V172 1.62 0 No No 6 5 1 2
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub8.00
Average Interaction Strength7.44
Average Nodes In Shell34.00
Average Hubs In Shell16.00
Average Links In Shell53.00
Average Links Mediated by Hubs In Shell50.00
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 Links15.00
Average Number Of Links With An Hub8.00
Average Interaction Strength7.44
Average Nodes In Shell34.00
Average Hubs In Shell16.00
Average Links In Shell53.00
Average Links Mediated by Hubs In Shell50.00

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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 🔍)