BioLiP

PDB

BioLiP

PDB CCD ID:

IW5

Number of entries in BioLiP:

Chemical formula:

C14 H12 Br2 N2

InChI:

InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8H,17-18H2/b2-1+

InChIKey:

JADLJYGSTKXGCQ-OWOJBTEDSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Brc1cc(cc(Br)c1N)\C=C\c2ccc(N)cc2
OpenEye OEToolkits 1.7.0	c1cc(ccc1/C=C/c2cc(c(c(c2)Br)N)Br)N
CACTVS 3.352	Nc1ccc(cc1)C=Cc2cc(Br)c(N)c(Br)c2
OpenEye OEToolkits 1.7.0	c1cc(ccc1C=Cc2cc(c(c(c2)Br)N)Br)N
CACTVS 3.352	Nc1ccc(cc1)/C=C/c2cc(Br)c(N)c(Br)c2

Name:

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

ChEMBL:

CHEMBL1233694

ZINC:

ZINC000058649613

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).