BioLiP

PDB

BioLiP

PDB CCD ID:

6PB

Number of entries in BioLiP:

Chemical formula:

C11 H8 Br N5

InChI:

InChI=1S/C11H8BrN5/c12-7-3-1-2-6(4-7)8-9-10(15-5-14-9)17-11(13)16-8/h1-5H,(H3,13,14,15,16,17)

InChIKey:

OBKRZWFDMHKSFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)Br)c2c3c(nc[nH]3)nc(n2)N
ACDLabs 12.01	Brc3cccc(c1nc(nc2ncnc12)N)c3
CACTVS 3.370	Nc1nc2nc[nH]c2c(n1)c3cccc(Br)c3

Name:

6-(3-bromophenyl)-7H-purin-2-amine

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).