BioLiP

PDB

BioLiP

PDB CCD ID:

HVO

Number of entries in BioLiP:

Chemical formula:

C18 H20 O3

InChI:

InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3

InChIKey:

WSVZSZVSZTYTCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)c1ccc(cc1)Oc2ccc(c(c2)C(C)(C)C)O
CACTVS 3.385	CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1

Name:

1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone;
1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one

ChEMBL:

CHEMBL4760865

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).