CodeJHC
Name[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
Synonyms
Identifier[(2~{S})-2-[(2~{S})-butan-2-yl]-4-(5-chloranyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone
FormulaC26 H29 Cl N6 O2
Molecular Weight493
SMILESCC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl
PubChem146675152
Formal Charge0
Total Atoms64
Total Chiral Atoms2
Total Bonds68
Total Aromatic Bonds21
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
6V9S A Peptide Orexin OX1 Homo sapiens GTPL11403 - - 3.5 2020-07-15 10.1073/pnas.2002704117

A 2D representation of the interactions of JHC in 6V9S
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:Q126 R:R:V95 5.73 1 Yes No 8 8 1 2
R:R:C99 R:R:Q126 7.63 1 No Yes 8 8 2 1
R:R:C99 R:R:Y348 4.03 1 No Yes 8 7 2 1
R:R:L100 R:R:Y348 9.38 0 Yes Yes 8 7 2 1
R:R:S103 R:R:Y348 8.9 1 No Yes 7 7 1 1
L:L:?1 R:R:S103 5.25 1 Yes No 0 7 0 1
R:R:D107 R:R:H344 10.08 0 No No 6 7 2 1
R:R:F114 R:R:W112 11.02 0 Yes Yes 6 8 2 1
R:R:C119 R:R:W112 5.22 1 No Yes 9 8 2 1
R:R:I122 R:R:W112 3.52 0 Yes Yes 6 8 2 1
R:R:C202 R:R:W112 14.37 1 No Yes 9 8 2 1
L:L:?1 R:R:W112 3.98 1 Yes Yes 0 8 0 1
R:R:C119 R:R:C202 7.28 1 No No 9 9 2 2
R:R:I122 R:R:P123 3.39 0 Yes No 6 6 2 1
R:R:M183 R:R:P123 8.39 0 No No 4 6 2 1
L:L:?1 R:R:P123 16.06 1 Yes No 0 6 0 1
R:R:Q126 R:R:Y348 6.76 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Q126 15.81 1 Yes Yes 0 8 0 1
R:R:A127 R:R:Q179 4.55 0 No Yes 6 7 2 1
R:R:E204 R:R:Q179 3.82 1 Yes Yes 5 7 1 1
R:R:Q179 R:R:Y215 12.4 1 Yes Yes 7 7 1 2
L:L:?1 R:R:Q179 11.16 1 Yes Yes 0 7 0 1
R:R:E204 R:R:M183 6.77 1 Yes No 5 4 1 2
R:R:E204 R:R:W206 8.72 1 Yes Yes 5 7 1 2
R:R:E204 R:R:H216 8.62 1 Yes No 5 6 1 2
R:R:E204 R:R:R322 16.28 1 Yes Yes 5 6 1 2
L:L:?1 R:R:E204 4.63 1 Yes Yes 0 5 0 1
R:R:W206 R:R:Y215 7.72 0 Yes Yes 7 7 2 2
R:R:H216 R:R:Y215 5.44 1 No Yes 6 7 2 2
R:R:H216 R:R:R322 22.57 1 No Yes 6 6 2 2
R:R:I314 R:R:N318 5.66 1 No No 7 7 1 1
L:L:?1 R:R:I314 16.95 1 Yes No 0 7 0 1
L:L:?1 R:R:N318 22.07 1 Yes No 0 7 0 1
R:R:F340 R:R:H344 3.39 0 No No 5 7 2 1
L:L:?1 R:R:H344 6.29 1 Yes No 0 7 0 1
L:L:?1 R:R:Y348 5.73 1 Yes Yes 0 7 0 1
R:R:V106 R:R:W112 2.45 0 No Yes 6 8 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.79
Average Nodes In Shell27.00
Average Hubs In Shell12.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell32.00
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 Hub5.00
Average Interaction Strength10.79
Average Nodes In Shell27.00
Average Hubs In Shell12.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell32.00

missing image


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 🔍)