BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7S

Number of entries in BioLiP:

Chemical formula:

C43 H78 N O7 P

InChI:

InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,42H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11+,19-17+,23-21-,29-27-/t42-/m1/s1

InChIKey:

BCVRSQNGADAZKS-GZACMAKJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC\C=C/C/C=C\C/C=C/C/C=C/C/C=C\CC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)O[CH](COCCCCC=CCC=CCC=CCC=CCC=CCC)CO[P](O)(=O)OCCN

Name:

[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{Z},8~{Z},11~{E},14~{E},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate

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).