CodeXI9
Name(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole
Synonyms
Identifier
FormulaC8 H8 N6
Molecular Weight188.189
SMILES
PubChem58708479
Formal Charge0
Total Atoms22
Total Chiral Atoms2
Total Bonds25
Total Aromatic Bonds10
Networks3
 missing image

This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8UUJ A Alicarboxylic acid Hydroxycarboxylic Acid HCA2 Mus Musculus FCH-2296413 - Gi1/Beta1/Gamma2 2.62 2025-02-26 doi.org/10.1016/j.cell.2024.11.001

A 2D representation of the interactions of XI9 in 8UUJ
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
L:L:?1 R:R:L80 5.61 1 Yes Yes 0 6 0 1
L:L:?1 R:R:Y84 3.8 1 Yes Yes 0 5 0 1
L:L:?1 R:R:W88 5.54 1 Yes Yes 0 4 0 1
L:L:?1 R:R:L101 7.85 1 Yes Yes 0 6 0 1
L:L:?1 R:R:L104 13.46 1 Yes Yes 0 6 0 1
L:L:?1 R:R:K108 8 1 Yes No 0 8 0 1
L:L:?1 R:R:S175 7.3 1 Yes No 0 3 0 1
L:L:?1 R:R:S176 9.73 1 Yes No 0 6 0 1
L:L:?1 R:R:F177 15.79 1 Yes Yes 0 4 0 1
L:L:?1 R:R:F274 4.94 1 Yes Yes 0 5 0 1
L:L:?1 R:R:L277 4.49 1 Yes Yes 0 5 0 1
L:L:?1 R:R:Y281 10.45 1 Yes Yes 0 7 0 1
R:R:N87 R:R:R19 13.26 1 No Yes 5 4 2 2
R:R:R19 R:R:W88 5 1 Yes Yes 4 4 2 1
R:R:I23 R:R:L27 5.71 1 Yes No 4 6 2 2
R:R:I23 R:R:Y84 4.84 1 Yes Yes 4 5 2 1
R:R:I23 R:R:W88 7.05 1 Yes Yes 4 4 2 1
R:R:F274 R:R:I23 2.51 1 Yes Yes 5 4 1 2
R:R:L27 R:R:Y84 12.89 1 No Yes 6 5 2 1
R:R:P28 R:R:Y84 2.78 0 Yes Yes 6 5 2 1
R:R:E34 R:R:L31 3.98 1 Yes Yes 7 7 2 2
R:R:L31 R:R:L77 2.77 1 Yes Yes 7 8 2 2
R:R:L31 R:R:L80 2.77 1 Yes Yes 7 6 2 1
R:R:E34 R:R:L77 2.65 1 Yes Yes 7 8 2 2
R:R:E34 R:R:Y281 5.61 1 Yes Yes 7 7 2 1
R:R:K108 R:R:L73 2.82 0 No No 8 6 1 2
R:R:C76 R:R:L104 3.17 0 No Yes 6 6 2 1
R:R:L77 R:R:Y281 7.03 1 Yes Yes 8 7 2 1
R:R:L80 R:R:Y84 4.69 1 Yes Yes 6 5 1 1
R:R:L80 R:R:M100 5.65 1 Yes Yes 6 6 1 2
R:R:L104 R:R:L80 2.77 1 Yes Yes 6 6 1 1
R:R:L80 R:R:Y281 4.69 1 Yes Yes 6 7 1 1
R:R:N83 R:R:W88 4.52 0 No Yes 5 4 2 1
R:R:W88 R:R:Y84 10.61 1 Yes Yes 4 5 1 1
R:R:F274 R:R:Y84 4.13 1 Yes Yes 5 5 1 1
R:R:N87 R:R:W88 3.39 1 No Yes 5 4 2 1
R:R:L173 R:R:W88 4.56 0 No Yes 2 4 2 1
R:R:F274 R:R:W88 14.03 1 Yes Yes 5 4 1 1
R:R:L101 R:R:M100 2.83 0 Yes Yes 6 6 1 2
R:R:L104 R:R:M100 5.65 1 Yes Yes 6 6 1 2
R:R:L101 R:R:M164 7.07 0 Yes No 6 4 1 2
R:R:C174 R:R:L101 4.76 1 No Yes 9 6 2 1
R:R:K108 R:R:T280 9.01 0 No No 8 8 1 2
R:R:S175 R:R:S178 3.26 0 No Yes 3 4 1 2
R:R:F177 R:R:S176 7.93 1 Yes No 4 6 1 1
R:R:H186 R:R:S176 8.37 1 Yes No 5 6 2 1
R:R:F177 R:R:H186 6.79 1 Yes Yes 4 5 1 2
R:R:F177 R:R:F190 3.22 1 Yes Yes 4 5 1 2
R:R:F177 R:R:R248 3.21 1 Yes Yes 4 6 1 2
R:R:F177 R:R:F273 12.86 1 Yes Yes 4 4 1 2
R:R:F177 R:R:L277 4.87 1 Yes Yes 4 5 1 1
R:R:F190 R:R:R248 4.28 1 Yes Yes 5 6 2 2
R:R:F190 R:R:F273 3.22 1 Yes Yes 5 4 2 2
R:R:F273 R:R:R248 13.9 1 Yes Yes 4 6 2 2
R:R:D270 R:R:F274 8.36 0 No Yes 4 5 2 1
R:R:F273 R:R:F274 5.36 1 Yes Yes 4 5 2 1
R:R:F273 R:R:L277 9.74 1 Yes Yes 4 5 2 1
R:R:F274 R:R:L277 2.44 1 Yes Yes 5 5 1 1
R:R:L277 R:R:Y281 3.52 1 Yes Yes 5 7 1 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub9.00
Average Interaction Strength8.08
Average Nodes In Shell35.00
Average Hubs In Shell22.00
Average Links In Shell59.00
Average Links Mediated by Hubs In Shell57.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
9CIB A Alicarboxylic acid Hydroxycarboxylic acid HCA2 Mus Musculus FCH-2296413 - - 2.62 2025-05-14 doi.org/10.1016/j.cell.2024.11.001

A 2D representation of the interactions of XI9 in 9CIB
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
L:L:?1 R:R:L80 5.61 1 Yes Yes 0 6 0 1
L:L:?1 R:R:Y84 3.8 1 Yes Yes 0 5 0 1
L:L:?1 R:R:W88 5.54 1 Yes Yes 0 4 0 1
L:L:?1 R:R:L101 7.85 1 Yes No 0 6 0 1
L:L:?1 R:R:L104 13.46 1 Yes No 0 6 0 1
L:L:?1 R:R:K108 8 1 Yes No 0 8 0 1
L:L:?1 R:R:S175 7.3 1 Yes No 0 3 0 1
L:L:?1 R:R:S176 9.73 1 Yes No 0 6 0 1
L:L:?1 R:R:F177 15.79 1 Yes Yes 0 4 0 1
L:L:?1 R:R:F274 4.94 1 Yes Yes 0 5 0 1
L:L:?1 R:R:L277 4.49 1 Yes No 0 5 0 1
L:L:?1 R:R:Y281 10.45 1 Yes Yes 0 7 0 1
R:R:R19 R:R:W88 5 0 Yes Yes 4 4 2 1
R:R:I23 R:R:L27 5.71 1 Yes No 4 6 2 2
R:R:I23 R:R:Y84 4.84 1 Yes Yes 4 5 2 1
R:R:I23 R:R:W88 7.05 1 Yes Yes 4 4 2 1
R:R:L27 R:R:Y84 12.89 1 No Yes 6 5 2 1
R:R:E34 R:R:Y281 5.61 0 No Yes 7 7 2 1
R:R:L77 R:R:Y281 7.03 0 No Yes 8 7 2 1
R:R:L80 R:R:Y84 4.69 1 Yes Yes 6 5 1 1
R:R:L80 R:R:M100 5.65 1 Yes No 6 6 1 2
R:R:L80 R:R:Y281 4.69 1 Yes Yes 6 7 1 1
R:R:N83 R:R:W88 4.52 0 No Yes 5 4 2 1
R:R:W88 R:R:Y84 10.61 1 Yes Yes 4 5 1 1
R:R:F274 R:R:Y84 4.13 1 Yes Yes 5 5 1 1
R:R:L173 R:R:W88 4.56 0 No Yes 2 4 2 1
R:R:F274 R:R:W88 14.03 1 Yes Yes 5 4 1 1
R:R:L104 R:R:M100 5.65 0 No No 6 6 1 2
R:R:L101 R:R:M164 7.07 0 No No 6 4 1 2
R:R:C174 R:R:L101 4.76 0 No No 9 6 2 1
R:R:K108 R:R:T280 9.01 0 No No 8 8 1 2
R:R:F177 R:R:S176 7.93 1 Yes No 4 6 1 1
R:R:H186 R:R:S176 8.37 1 Yes No 5 6 2 1
R:R:F177 R:R:H186 6.79 1 Yes Yes 4 5 1 2
R:R:F177 R:R:F273 12.86 1 Yes Yes 4 4 1 2
R:R:F177 R:R:L277 4.87 1 Yes No 4 5 1 1
R:R:D270 R:R:F274 8.36 0 No Yes 4 5 2 1
R:R:F273 R:R:F274 5.36 1 Yes Yes 4 5 2 1
R:R:F273 R:R:L277 9.74 1 Yes No 4 5 2 1
R:R:S175 R:R:S178 3.26 0 No No 3 4 1 2
R:R:C76 R:R:L104 3.17 0 No No 6 6 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.08
Average Nodes In Shell29.00
Average Hubs In Shell11.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell35.00
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 Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.08
Average Nodes In Shell31.00
Average Hubs In Shell14.67
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell42.33

missing image


Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)