BioLiP

PDB

BioLiP

PDB CCD ID:

LIO

Number of entries in BioLiP:

Chemical formula:

C33 H67 N O8 P

InChI:

InChI=1S/C33H66NO8P/c1-6-8-10-12-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34(3,4)5)42-33(36)26-24-22-19-13-11-9-7-2/h31H,6-30H2,1-5H3/p+1/t31-/m1/s1

InChIKey:

YAOVLDDMIGILIT-WJOKGBTCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
CACTVS 3.341	CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
CACTVS 3.341	CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
ACDLabs 10.04	O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCC

Name:

[1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CHOLINE

ZINC:

ZINC000015493930

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).