BioLiP

PDB

BioLiP

PDB CCD ID:

FJX

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br Cl N5 O3

InChI:

InChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19)

InChIKey:

JGUUSDOBVPWHAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(cc2c1OCO2)Br)Cn3c4c(c(nc(n4)N)Cl)nc3O
CACTVS 3.385	Nc1nc(Cl)c2nc(O)n(Cc3cc4OCOc4cc3Br)c2n1

Name:

2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol

ChEMBL:

CHEMBL4869481

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).