BioLiP

PDB

BioLiP

PDB CCD ID:

38A

Number of entries in BioLiP:

Chemical formula:

C12 H18 O3

InChI:

InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3

InChIKey:

RZPWWYFQBDXLBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(c(c(c(c1CO)C)CO)C)CO
CACTVS 3.385	Cc1c(CO)c(C)c(CO)c(C)c1CO
ACDLabs 12.01	OCc1c(c(c(c(c1C)CO)C)CO)C

Name:

(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol

ZINC:

ZINC000030836071

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).