SEQ2FUN

BioLiP

PDB CCD ID: A1L34
Number of entries in BioLiP: 2
Chemical formula: C42 H79 O10 P
InChI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39-,40-/m0/s1
InChIKey: ZCXRIDHJRROVJY-JOZUOZHYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO)O)CO
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)CO[P](O)(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)O[CH](CO)CO[P](O)(=O)OC[CH](CO)OC(=O)CCCCCCCC=CCCCCCCCC
Name:[(2~{S})-1-[[(2~{S})-2-[(~{Z})-octadec-9-enoyl]oxy-3-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{Z})-octadec-9-enoate
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).