BioLiP

PDB

BioLiP

PDB CCD ID:

3MZ

Number of entries in BioLiP:

Chemical formula:

C15 H22 O4

InChI:

InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-10-13(17)15(19)14(11)18/h9-10,17-19H,2-8H2,1H3

InChIKey:

ANXCQMITRFACCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1c(O)c(O)c(O)cc1)CCCCCCCC
CACTVS 3.385	CCCCCCCCC(=O)c1ccc(O)c(O)c1O
OpenEye OEToolkits 1.7.6	CCCCCCCCC(=O)c1ccc(c(c1O)O)O

Name:

1-(2,3,4-trihydroxyphenyl)nonan-1-one

ZINC:

ZINC000081201105

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).