BioLiP

PDB

BioLiP

PDB CCD ID:

J3G

Number of entries in BioLiP:

Chemical formula:

C11 H20 O5

InChI:

InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3

InChIKey:

KBWFWZJNPVZRRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCC(=O)OCC(COC(=O)CCC)O
CACTVS 3.385	CCCC(=O)OCC(O)COC(=O)CCC
ACDLabs 12.01	CCCC(OCC(COC(=O)CCC)O)=O

Name:

2-hydroxypropane-1,3-diyl dibutanoate

ZINC:

ZINC000005819616

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).