Ligand

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Ligand Name:   (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
HET ID:   6PL PubChem:   449006
DrugBank:   - ChEMBL:   CHEMBL1230515
Canonical SMILES:   CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCC
Standard InChI:   InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1
Molecular Formula:   C42H85NO8P+ Mol. Weight:   763.1 Heavy Atoms:   52
Charge:   1 Is Chiral:   True logP:   12.024
HBD:   1 HBA:   8 TPSA:   118.17
#Bonds:   52 #Rotatable Bonds:   42 Shape Complexity:   0.95238096
Stereocomplexity:   0.04761905
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
CRAL-TRIO domain-containing protein YKL091C P33324 (YKJ1_YEAST) Saccharomyces cerevisiae 3B7Q
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