Code7Y5
NameSelatogrel
Synonyms[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; 4-((R)-2-((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester
Identifier[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid
FormulaC28 H39 N6 O8 P
Molecular Weight618.618
SMILESCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC
PubChem59534142
Formal Charge0
Total Atoms82
Total Chiral Atoms2
Total Bonds85
Total Aromatic Bonds12
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
7PP1 A Nucleotide P2Y P2Y12 Homo sapiens Selatogrel - - 2.78 2022-11-02 10.1016/j.bcp.2022.115291

A 2D representation of the interactions of 7Y5 in 7PP1
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:F104 R:R:Y105 6.19 2 Yes Yes 6 5 2 1
R:R:F104 R:R:L284 4.87 2 Yes No 6 6 2 2
R:R:F252 R:R:Y105 5.16 2 Yes Yes 7 5 1 1
R:R:L284 R:R:Y105 4.69 2 No Yes 6 5 2 1
L:L:?1 R:R:Y105 26.01 2 Yes Yes 0 5 0 1
R:R:F106 R:R:S156 9.25 3 Yes No 5 6 2 1
R:R:C194 R:R:Y109 17.47 0 No No 5 7 1 2
R:R:H253 R:R:Y109 9.8 0 Yes No 8 7 2 2
L:L:?1 R:R:S156 5.26 2 Yes No 0 6 0 1
R:R:N159 R:R:W186 6.78 2 No Yes 5 5 2 2
R:R:H187 R:R:N159 5.1 0 No No 4 5 1 2
R:R:N159 R:R:V190 4.43 2 No Yes 5 5 2 1
R:R:V190 R:R:W186 4.9 2 Yes Yes 5 5 1 2
L:L:?1 R:R:H187 9.01 2 Yes No 0 4 0 1
L:L:?1 R:R:V190 6.96 2 Yes Yes 0 5 0 1
R:R:N191 R:R:R256 4.82 2 No Yes 5 6 1 1
L:L:?1 R:R:N191 4.81 2 Yes No 0 5 0 1
L:L:?1 R:R:C194 5.56 2 Yes No 0 5 0 1
R:R:H253 R:R:Q195 7.42 0 Yes No 8 3 2 2
R:R:Q195 R:R:R256 15.19 0 No Yes 3 6 2 1
R:R:F252 R:R:H253 10.18 2 Yes Yes 7 8 1 2
R:R:F252 R:R:T283 6.49 2 Yes No 7 6 1 2
R:R:F252 R:R:L284 7.31 2 Yes No 7 6 1 2
L:L:?1 R:R:F252 5.69 2 Yes Yes 0 7 0 1
R:R:R256 R:R:T260 9.06 2 Yes No 6 5 1 1
L:L:?1 R:R:R256 26.24 2 Yes Yes 0 6 0 1
R:R:L261 R:R:T260 5.9 0 No No 4 5 2 1
L:L:?1 R:R:T260 5.16 2 Yes No 0 5 0 1
L:L:?1 R:R:K280 19.76 2 Yes No 0 5 0 1
R:R:E188 R:R:H187 3.69 0 No No 4 4 2 1
R:R:L155 R:R:V190 2.98 0 No Yes 5 5 2 1
L:L:?1 R:R:V279 1.74 2 Yes No 0 5 0 1
R:R:A255 R:R:V279 1.7 0 No No 4 5 2 1
R:R:S156 R:R:V102 1.62 0 No No 6 6 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.56
Average Nodes In Shell26.00
Average Hubs In Shell9.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell28.00
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 Hub4.00
Average Interaction Strength10.56
Average Nodes In Shell26.00
Average Hubs In Shell9.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell28.00

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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 🔍)