BioLiP

PDB

BioLiP

PDB CCD ID:

IW3

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br2 N O

InChI:

InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+

InChIKey:

AZVOHBNUGLEXNG-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 1.7.0	c1cc(ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N
ACDLabs 11.02	Brc1cc(cc(Br)c1O)\C=C\c2ccc(N)cc2
OpenEye OEToolkits 1.7.0	c1cc(ccc1C=Cc2cc(c(c(c2)Br)O)Br)N
CACTVS 3.352	Nc1ccc(cc1)\C=C\c2cc(Br)c(O)c(Br)c2

Name:

4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol

ChEMBL:

CHEMBL1233692

ZINC:

ZINC000058649599

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).