BioLiP

PDB

BioLiP

PDB CCD ID:

LBR

Number of entries in BioLiP:

Chemical formula:

C30 H57 Br O5

InChI:

InChI=1S/C30H57BrO5/c1-2-3-4-5-6-7-8-12-15-18-21-24-30(34)36-28(26-32)27-35-29(33)23-20-17-14-11-9-10-13-16-19-22-25-31/h28,32H,2-27H2,1H3/t28-/m0/s1

InChIKey:

VHCCBJMTBOAHLF-NDEPHWFRSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
OpenEye OEToolkits 1.9.2	CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCBr
ACDLabs 12.01	BrCCCCCCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCC)=O)CO
CACTVS 3.385	CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCBr

Name:

(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate

ZINC:

ZINC000263621119

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).