BioLiP

PDB

BioLiP

PDB CCD ID:

YFR

Number of entries in BioLiP:

Chemical formula:

C10 H9 Br O4

InChI:

InChI=1S/C10H9BrO4/c1-10(2)14-8-4-7(12)6(11)3-5(8)9(13)15-10/h3-4,12H,1-2H3

InChIKey:

FOZVJTHORLMHQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(Oc2cc(c(cc2C(=O)O1)Br)O)C
ACDLabs 12.01	Brc1cc2C(=O)OC(C)(C)Oc2cc1O
CACTVS 3.385	CC1(C)OC(=O)c2cc(Br)c(O)cc2O1

Name:

6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one

ZINC:

ZINC000032099188

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).