BioLiP

PDB

BioLiP

PDB CCD ID:

IW6

Number of entries in BioLiP:

Chemical formula:

C16 H15 Br2 N O2

InChI:

InChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+

InChIKey:

HGWBUXCGPMRHAS-VOTSOKGWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC
ACDLabs 11.02	Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC
OpenEye OEToolkits 1.7.0	COc1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC
CACTVS 3.352	COc1cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2
CACTVS 3.352	COc1cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2

Name:

2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline

ChEMBL:

CHEMBL1233695

ZINC:

ZINC000058649614

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).