BioLiP

PDB

BioLiP

PDB CCD ID:

A1EM3

Number of entries in BioLiP:

Chemical formula:

C27 H54 N O8 P

InChI:

InChI=1S/C27H54NO8P/c1-3-5-7-9-11-12-14-15-17-19-26(29)33-23-25(24-35-37(31,32)34-22-21-28)36-27(30)20-18-16-13-10-8-6-4-2/h25H,3-24,28H2,1-2H3,(H,31,32)/t25-/m1/s1

InChIKey:

GFVZVLNRUBXMQX-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

Name:

[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] dodecanoate

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).