BioLiP

PDB

BioLiP

PDB CCD ID:

B3H

Number of entries in BioLiP:

Chemical formula:

C16 H30 O5

InChI:

InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

InChIKey:

JCEXPOMAGTUEEX-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC(COC(=O)CCCCCCCC)CO)CCC
CACTVS 3.341	CCCCCCCCC(=O)OC[CH](CO)OC(=O)CCC
OpenEye OEToolkits 1.5.0	CCCCCCCCC(=O)OCC(CO)OC(=O)CCC
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC

Name:

(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE

DrugBank:

DB07416

ZINC:

ZINC000053683038

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).