BioLiP

PDB

BioLiP

PDB CCD ID:

VUN

Number of entries in BioLiP:

Chemical formula:

C11 H14 O3

InChI:

InChI=1S/C11H14O3/c1-8(2)14-7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChIKey:

CDUSEBOKXBZUSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccc(COC(C)C)cc1
OpenEye OEToolkits 2.0.7	CC(C)OCc1ccc(cc1)C(=O)O
CACTVS 3.385	CC(C)OCc1ccc(cc1)C(O)=O

Name:

4-{[(propan-2-yl)oxy]methyl}benzoic acid

ZINC:

ZINC000003491483

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).