SEQ2FUN

BioLiP

PDB CCD ID: 9Y0
Number of entries in BioLiP: 76
Chemical formula: C39 H76 N O8 P
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKey: DVXMEPWDARXHCX-OTMQOFQLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
ACDLabs 12.01NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OCCN
Name:(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
ZINC: ZINC000032838054
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).