BioLiP

PDB

BioLiP

PDB CCD ID:

3MX

Number of entries in BioLiP:

Chemical formula:

C16 H24 O4

InChI:

InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-13(17)12-10-14(18)16(20)15(19)11-12/h10-11,18-20H,2-9H2,1H3

InChIKey:

HZQGIOUWWQWGCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCC
CACTVS 3.385	CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.9.2	CCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O

Name:

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

ZINC:

ZINC000263620541

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).