CodeEFD
NameAvacopan
Synonyms(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
Identifier(2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoranyl-6-methyl-phenyl)carbonyl-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
FormulaC33 H35 F4 N3 O2
Molecular Weight581.644
SMILESCc1cccc(c1C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F
PubChem49841217
Formal Charge0
Total Atoms77
Total Chiral Atoms2
Total Bonds81
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
6C1R A Peptide Complement peptide C5a1 Homo sapiens PMX53 Avacopan; Na - 2.2 2018-05-30 10.1038/s41594-018-0067-z

A 2D representation of the interactions of EFD in 6C1R
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:T129 R:R:W74 3.64 0 No Yes 6 7 1 2
R:R:I124 R:R:P214 6.77 0 No No 8 9 2 1
R:R:L125 R:R:L163 5.54 0 No No 6 4 1 2
R:R:L125 W:W:?1 9.34 0 No Yes 6 0 1 0
R:R:A128 W:W:?1 7.73 0 No Yes 7 0 1 0
R:R:T129 W:W:?1 7.23 0 No Yes 6 0 1 0
R:R:F135 R:R:F139 13.93 2 Yes Yes 8 7 1 2
R:R:C221 R:R:F135 4.19 2 No Yes 6 8 1 1
R:R:F135 R:R:F224 8.57 2 Yes No 8 3 1 2
R:R:F135 R:R:I225 3.77 2 Yes No 8 8 1 2
R:R:F135 W:W:?1 6.72 2 Yes Yes 8 0 1 0
R:R:F139 R:R:F224 4.29 2 Yes No 7 3 2 2
R:R:L209 W:W:?1 4.25 0 No Yes 4 0 1 0
R:R:P214 R:R:W213 4.05 2 No No 9 5 1 1
R:R:T217 R:R:W213 9.7 2 No No 5 5 1 1
R:R:W213 W:W:?1 14.67 2 No Yes 5 0 1 0
R:R:P214 W:W:?1 4.03 2 No Yes 9 0 1 0
R:R:T217 W:W:?1 11.75 2 No Yes 5 0 1 0
R:R:C221 R:R:Y222 4.03 2 No Yes 6 8 1 2
R:R:C221 W:W:?1 10.71 2 No Yes 6 0 1 0
R:R:L209 R:R:V205 2.98 0 No No 4 3 1 2
R:R:A132 W:W:?1 2.9 0 No Yes 5 0 1 0
R:R:V159 W:W:?1 2.74 0 No Yes 1 0 1 0
R:R:A156 R:R:T129 1.68 0 No No 5 6 2 1
R:R:I155 R:R:V159 1.54 0 No No 2 1 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub1.00
Average Interaction Strength7.46
Average Nodes In Shell22.00
Average Hubs In Shell5.00
Average Links In Shell25.00
Average Links Mediated by Hubs In Shell18.00
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 Links11.00
Average Number Of Links With An Hub1.00
Average Interaction Strength7.46
Average Nodes In Shell22.00
Average Hubs In Shell5.00
Average Links In Shell25.00
Average Links Mediated by Hubs In Shell18.00

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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 🔍)