BioLiP

PDB

BioLiP

PDB CCD ID:

6ER

Number of entries in BioLiP:

Chemical formula:

C20 H41 N O8 P

InChI:

InChI=1S/C20H41NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18,24H,6-17H2,1-5H3/t18-/m0/s1

InChIKey:

ZQODAMILHYQXDS-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC(=O)OC[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
CACTVS 3.385	CCCCCC(=O)OC[C@@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 2.0.5	CCCCCC(=O)OCC(COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 2.0.5	CCCCCC(=O)OC[C@@H](COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC

Name:

(S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate

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).