Ligand

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Ligand Name:   (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
HET ID:   XP5 PubChem:   193376
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCC
Standard InChI:   InChI=1S/C16H32NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3/p+1/t14-/m1/s1
Molecular Formula:   C16H33NO8P+ Mol. Weight:   398.40887 Heavy Atoms:   26
Charge:   1 Is Chiral:   True logP:   1.8814
HBD:   1 HBA:   8 TPSA:   118.17
#Bonds:   26 #Rotatable Bonds:   16 Shape Complexity:   0.875
Stereocomplexity:   0.125
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
1-phosphatidylinositol phosphodiesterase P45723 (PLC_STAAE) Staphylococcus aureus 4I9J
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