BioLiP

PDB

BioLiP

PDB CCD ID:

FQ6

Number of entries in BioLiP:

Chemical formula:

C9 H8 O3

InChI:

InChI=1S/C9H8O3/c10-4-7-1-2-9-8(3-7)5-11-6-12-9/h1-4H,5-6H2

InChIKey:

GNQQVGXSVAZLGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C=O)COCO2
CACTVS 3.385	O=Cc1ccc2OCOCc2c1

Name:

4H-1,3-benzodioxine-6-carbaldehyde;
4H-benzo[d][1,3]dioxine-6-carbaldehyde

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).