BioLiP

PDB

BioLiP

PDB CCD ID:

J3J

Number of entries in BioLiP:

Chemical formula:

C7 H14 O4

InChI:

InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3

InChIKey:

PVPWPCLNZDBNFK-UHFFFAOYSA-N

SMILES:

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

Name:

1,3-dihydroxypropan-2-yl butanoate

ZINC:

ZINC000079894169

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).