BioLiP

PDB

BioLiP

PDB CCD ID:

8ND

Number of entries in BioLiP:

Chemical formula:

C37 H73 N O5

InChI:

InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1

InChIKey:

UWTLPHGXKLBELN-DHUJRADRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCCCCCCCCCCCCC
ACDLabs 12.01	C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)OC[CH](COCCN)OC(=O)CCCCCCCCCCCCCCC

Name:

(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate

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).