BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFM

Number of entries in BioLiP:

Chemical formula:

C25 H49 O10 P

InChI:

InChI=1S/C25H49O10P/c1-3-5-7-9-11-13-15-17-25(29)35-23(21-34-36(30,31)33-19-22(27)18-26)20-32-24(28)16-14-12-10-8-6-4-2/h22-23,26-27H,3-21H2,1-2H3,(H,30,31)/t22-,23+/m0/s1

InChIKey:

OPEOXRZNASBKOI-XZOQPEGZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](CO)O
OpenEye OEToolkits 2.0.7	CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCC(CO)O
CACTVS 3.385	CCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
CACTVS 3.385	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO

Name:

[(2~{R})-1-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] decanoate

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).