BioLiP

PDB

BioLiP

PDB CCD ID:

53E

Number of entries in BioLiP:

Chemical formula:

C9 H8 O4

InChI:

InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)

InChIKey:

VCLSWKVAHAJSFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c2c(c1)OCCO2)C(=O)O
CACTVS 3.385	OC(=O)c1cccc2OCCOc12
ACDLabs 12.01	C1Oc2c(OC1)c(C(O)=O)ccc2

Name:

2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

ZINC:

ZINC000004255460

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).