BioLiP

PDB

BioLiP

PDB CCD ID:

JXN

Number of entries in BioLiP:

Chemical formula:

C7 H8 Br N5

InChI:

InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)

InChIKey:

GACDSQLJMZANKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1c(Br)nc2c(N)ncnc12
OpenEye OEToolkits 2.0.7	CCn1c2c(c(ncn2)N)nc1Br

Name:

8-bromanyl-9-ethyl-purin-6-amine

ChEMBL:

CHEMBL468633

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).