BioLiP

PDB

BioLiP

PDB CCD ID:

3N0

Number of entries in BioLiP:

Chemical formula:

C12 H16 O4

InChI:

InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-10(14)12(16)11(15)7-8/h6-7,14-16H,2-5H2,1H3

InChIKey:

IFYDUMLMLPWDRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCC(=O)c1cc(c(c(c1)O)O)O
CACTVS 3.385	CCCCCC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01	O=C(c1cc(O)c(O)c(O)c1)CCCCC

Name:

1-(3,4,5-trihydroxyphenyl)hexan-1-one

ZINC:

ZINC000001676261

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).