BioLiP

PDB

BioLiP

PDB CCD ID:

IW4

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)5-4-9-2-1-3-11(17)6-9/h1-8H,17-18H2/b5-4+

InChIKey:

KYCYQIDURIMUDR-SNAWJCMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)N)C=Cc2cc(c(c(c2)Br)N)Br
ACDLabs 11.02	Brc1cc(cc(Br)c1N)\C=C\c2cccc(N)c2
CACTVS 3.352	Nc1cccc(C=Cc2cc(Br)c(N)c(Br)c2)c1
CACTVS 3.352	Nc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)c1
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)N)/C=C/c2cc(c(c(c2)Br)N)Br

Name:

4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline

ChEMBL:

CHEMBL1233693

ZINC:

ZINC000058649611

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).