BioLiP

PDB

BioLiP

PDB CCD ID:

SBJ

Number of entries in BioLiP:

Chemical formula:

C31 H62 N O8 P

InChI:

InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1

InChIKey:

UXEZQBUDEBPDGU-LJAQVGFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN

Name:

[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-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).