BioLiP

PDB

BioLiP

PDB CCD ID:

GEL

Number of entries in BioLiP:

Chemical formula:

C20 H45 N O8 P2

InChI:

InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1

InChIKey:

RCCNUBYROFOKAU-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCCCCOC[C@H](CO[P@@](O)(=O)OCCN)O[P@](O)(=O)CCCCCCC
CACTVS 3.341	CCCCCCCCOC[CH](CO[P](O)(=O)OCCN)O[P](O)(=O)CCCCCCC
ACDLabs 10.04	O=P(OCC(OP(=O)(O)CCCCCCC)COCCCCCCCC)(OCCN)O
OpenEye OEToolkits 1.5.0	CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O
OpenEye OEToolkits 1.5.0	CCCCCCCCOCC(CO[P@](=O)(O)OCCN)O[P@](=O)(CCCCCCC)O

Name:

1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

ChEMBL:

CHEMBL1159973

DrugBank:

DB03565

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).