BioLiP

PDB

BioLiP

PDB CCD ID:

HWK

Number of entries in BioLiP:

Chemical formula:

C16 H14 O4

InChI:

InChI=1S/C16H14O4/c17-16(18)12-6-2-1-5-11(12)9-10-15-19-13-7-3-4-8-14(13)20-15/h1-8,15H,9-10H2,(H,17,18)

InChIKey:

FPSRKTHSSUQHQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1CCC2Oc3ccccc3O2

Name:

2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid

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).