BioLiP

PDB

BioLiP

PDB CCD ID:

8MF

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br Cl N5 O2

InChI:

InChI=1S/C13H9BrClN5O2/c14-8-2-10-9(21-5-22-10)1-6(8)4-20-12-7(3-17-20)11(15)18-13(16)19-12/h1-3H,4-5H2,(H2,16,18,19)

InChIKey:

BIABSXPPEYWVER-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
OpenEye OEToolkits 2.0.6	c1c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl

Name:

1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine

ChEMBL:

CHEMBL4068596

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).