|
| Ligand ID | WUA |
| InChI | InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1 |
| InChIKey | QEDPUVGSSDPBMD-ZVBYXNGSSA-O |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCCCCCCC)O | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O | | ACDLabs 12.01 | [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C | | CACTVS 3.385 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC | | CACTVS 3.385 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C\CCCCCCCCCCCCC |
|
| Formula | C47 H96 N2 O6 P |
| Name | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium;
N-lignoceroylsphingosine-1-phosphocholine;
C24 Sphingomyelin |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 7kp0 Chain A Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
