BioLiP

PDB

BioLiP

PDB CCD ID:

BVB

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br O2

InChI:

InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+

InChIKey:

NCJVLKFAQIWASE-OWOJBTEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1/C=C/c2cc(cc(c2)O)O)Br
CACTVS 3.385	Oc1cc(O)cc(C=Cc2ccc(Br)cc2)c1
ACDLabs 12.01	Brc2ccc(/C=C/c1cc(O)cc(O)c1)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1C=Cc2cc(cc(c2)O)O)Br
CACTVS 3.385	Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1

Name:

5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol

ChEMBL:

CHEMBL2208038

ZINC:

ZINC000002561223

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).