BioLiP

PDB

BioLiP

PDB CCD ID:

789

Number of entries in BioLiP:

Chemical formula:

C15 H9 Br O3

InChI:

InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

InChIKey:

DHPCBFMFERFZLR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
ACDLabs 10.04	BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O

Name:

3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE

ChEMBL:

CHEMBL190467

DrugBank:

DB07230

ZINC:

ZINC000016051727

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).