BioLiP

PDB

BioLiP

PDB CCD ID:

A1INB

Number of entries in BioLiP:

Chemical formula:

C30 H60 N O8 P

InChI:

InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-14-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1

InChIKey:

PGDKJXWZRREZOX-MUUNZHRXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN
CACTVS 3.385	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

Name:

[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl]-tridecnoate

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).