BioLiP

PDB

BioLiP

PDB CCD ID:

Q6T

Number of entries in BioLiP:

Chemical formula:

C8 H6 O4

InChI:

InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)

InChIKey:

DBUAYOWCIUQXQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c2c(c1)OCO2)C(=O)O
CACTVS 3.385	OC(=O)c1cccc2OCOc12
ACDLabs 12.01	O=C(O)c1cccc2OCOc12

Name:

1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000000332540

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).