SEQ2FUN

BioLiP

PDB CCD ID: 6F6
Number of entries in BioLiP: 8
Chemical formula: C44 H89 N O8 P
InChI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1
InChIKey: NRJAVPSFFCBXDT-HUESYALOSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
ACDLabs 12.01O=P(O)(OCC[N+](C)(C)C)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Name:(4S,7R)-4-hydroxy-N,N,N-trimethyl-7-(octadecanoyloxy)-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosan-1-aminium
DrugBank: DB04178
ZINC: ZINC000085433138
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).