BioLiP

PDB

BioLiP

PDB CCD ID:

FK0

Number of entries in BioLiP:

Chemical formula:

C12 H8 Br Cl F N5 O

InChI:

InChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)

InChIKey:

CCUHAWKQXDIYIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)F)Cn2c3c(c(nc(n3)N)Cl)nc2O

Name:

2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol

ChEMBL:

CHEMBL4866705

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).