BioLiP

PDB

BioLiP

PDB CCD ID:

FQ3

Number of entries in BioLiP:

Chemical formula:

C11 H12 O3

InChI:

InChI=1S/C11H12O3/c1-11(2)13-7-9-5-8(6-12)3-4-10(9)14-11/h3-6H,7H2,1-2H3

InChIKey:

KNGWEAQJZJKFLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)OCc2cc(C=O)ccc2O1
OpenEye OEToolkits 2.0.7	CC1(OCc2cc(ccc2O1)C=O)C

Name:

2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde;
2,2-dimethyl-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).