CodeIVB
NameNalfurafine
Synonyms~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide
Identifier(~{E})-~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-prop-2-enamide
FormulaC28 H32 N2 O5
Molecular Weight476.564
SMILESCN([C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O)C(=O)/C=C/c7ccoc7
PubChem6445230
Formal Charge0
Total Atoms67
Total Chiral Atoms5
Total Bonds73
Total Aromatic Bonds11
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
7YIT A Peptide Opioid KOP Homo Sapiens Nalfurafine - - 3.3 2023-04-12 10.1038/s41467-023-37041-7

A 2D representation of the interactions of IVB in 7YIT
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:M112 R:R:Y66 4.79 0 Yes Yes 7 6 2 2
R:R:Y313 R:R:Y66 6.95 0 Yes Yes 4 6 2 2
R:R:I316 R:R:Y66 6.04 1 Yes Yes 5 6 1 2
R:R:D138 R:R:T111 8.67 1 No No 6 7 1 2
R:R:T111 R:R:Y320 8.74 1 No Yes 7 6 2 1
R:R:M112 R:R:Y320 15.57 0 Yes Yes 7 6 2 1
R:R:I316 R:R:Q115 9.61 1 Yes No 5 7 1 1
R:R:Q115 R:R:Y320 6.76 1 No Yes 7 6 1 1
L:L:?1 R:R:Q115 17.91 1 Yes No 0 7 0 1
L:L:?1 R:R:L135 6.21 1 Yes No 0 4 0 1
R:R:D138 R:R:Y320 3.45 1 No Yes 6 6 1 1
L:L:?1 R:R:D138 18.26 1 Yes No 0 6 0 1
R:R:M142 R:R:Y139 4.79 1 No Yes 7 5 1 1
R:R:A193 R:R:Y139 4 0 No Yes 5 5 2 1
R:R:L212 R:R:Y139 5.86 0 No Yes 4 5 2 1
L:L:?1 R:R:Y139 18.03 1 Yes Yes 0 5 0 1
R:R:M142 R:R:W287 4.65 1 No Yes 7 8 1 1
L:L:?1 R:R:M142 8.15 1 Yes No 0 7 0 1
R:R:F143 R:R:V230 3.93 0 Yes No 6 5 2 1
R:R:F283 R:R:I146 7.54 1 Yes Yes 9 7 2 2
R:R:I146 R:R:W287 7.05 1 Yes Yes 7 8 2 1
R:R:D223 R:R:K227 13.83 0 No No 4 4 2 1
R:R:A298 R:R:K227 4.82 0 No No 4 4 2 1
L:L:?1 R:R:V230 5.73 1 Yes No 0 5 0 1
R:R:F231 R:R:H291 4.53 6 Yes No 5 8 2 1
R:R:F235 R:R:H291 9.05 0 No No 8 8 2 1
R:R:F283 R:R:W287 12.03 1 Yes Yes 9 8 2 1
R:R:F283 R:R:N322 6.04 1 Yes Yes 9 9 2 2
R:R:C286 R:R:W287 3.92 1 No Yes 8 8 2 1
R:R:C286 R:R:N322 4.72 1 No Yes 8 9 2 2
R:R:G319 R:R:W287 4.22 0 No Yes 7 8 2 1
R:R:N322 R:R:W287 14.69 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W287 7.3 1 Yes Yes 0 8 0 1
L:L:?1 R:R:I290 4.57 1 Yes No 0 6 0 1
L:L:?1 R:R:H291 4.94 1 Yes No 0 8 0 1
R:R:E297 R:R:F293 10.49 1 No No 5 5 2 2
R:R:F293 R:R:Y312 7.22 1 No Yes 5 4 2 1
R:R:I294 R:R:Y312 3.63 1 No Yes 5 4 1 1
L:L:?1 R:R:I294 8.23 1 Yes No 0 5 0 1
R:R:E297 R:R:Y312 12.35 1 No Yes 5 4 2 1
R:R:Y312 R:R:Y313 8.94 1 Yes Yes 4 4 1 2
R:R:I316 R:R:Y312 10.88 1 Yes Yes 5 4 1 1
L:L:?1 R:R:Y312 6.01 1 Yes Yes 0 4 0 1
L:L:?1 R:R:I316 3.66 1 Yes Yes 0 5 0 1
L:L:?1 R:R:Y320 13.52 1 Yes Yes 0 6 0 1
L:L:?1 R:R:K227 1.81 1 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.88
Average Nodes In Shell33.00
Average Hubs In Shell14.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00
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 Links14.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.88
Average Nodes In Shell33.00
Average Hubs In Shell14.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00

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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 🔍)