BioLiP

PDB

BioLiP

PDB CCD ID:

A1II2

Number of entries in BioLiP:

Chemical formula:

C13 H14 Br N3

InChI:

InChI=1S/C13H14BrN3/c14-12-5-11(8-17-9-12)7-16-6-10-1-3-13(15)4-2-10/h1-5,8-9,16H,6-7,15H2

InChIKey:

XYXFWJIPNFLQRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNCc2cc(cnc2)Br)N
CACTVS 3.385	Nc1ccc(CNCc2cncc(Br)c2)cc1

Name:

4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline

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).