BioLiP

PDB

BioLiP

PDB CCD ID:

U9N

Number of entries in BioLiP:

Chemical formula:

C33 H66 N O8 P

InChI:

InChI=1S/C33H66NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m0/s1

InChIKey:

IQGMGIHASGWWFZ-HKBQPEDESA-N

SMILES:

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

Name:

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