BioLiP

PDB

BioLiP

PDB CCD ID:

BR6

Number of entries in BioLiP:

Chemical formula:

C14 H12 Br N3

InChI:

InChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+

InChIKey:

JQXAHUQWUIRBGQ-GIJQJNRQSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2
OpenEye OEToolkits 1.7.0	c1cc(ccc1C=Nc2ccc(cc2)Br)C(=N)N
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1ccc(cc1)/C=N/c2ccc(cc2)Br)\N
CACTVS 3.352	NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2

Name:

(E)-4-((4-bromophenylimino)methyl)benzimidamide

ZINC:

ZINC000058638380

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).