SEQ2FUN

BioLiP

PDB CCD ID: A1LYA
Number of entries in BioLiP: 0
Chemical formula: C42 H82 N O8 P
InChI: InChI=1S/C42H82NO8P/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/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17+/t40-/m1/s1
InChIKey: LJUDFFWSOQEQKW-NTUCYIKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Name:[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
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).