BioLiP

PDB

BioLiP

PDB CCD ID:

A1AW2

Number of entries in BioLiP:

Chemical formula:

C12 H17 Br N2

InChI:

InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2

InChIKey:

PUTBARDRYLXING-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	Brc1ccc(CN2CCCNCC2)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCCNCC2)Br

Name:

1-[(4-bromophenyl)methyl]-1,4-diazepane

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).