SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C13 H8 Br N O4

InChI:

InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H

InChIKey:

LZACPHWPRDKUPK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1
OpenEye OEToolkits 1.5.0	c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br
ACDLabs 10.04	Brc3cc(c2noc1cc(O)ccc12)c(O)cc3O

Name:

4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol

ChEMBL:

DrugBank:

ZINC:

ZINC000013583554

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).