BioLiP

PDB

BioLiP

PDB CCD ID:

IT6

Number of entries in BioLiP:

Chemical formula:

C7 H8 Cl N5

InChI:

InChI=1S/C7H8ClN5/c1-9-5-4-6(12-7(8)11-5)13(2)3-10-4/h3H,1-2H3,(H,9,11,12)

InChIKey:

QJIKFSSGNBZNAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)C
CACTVS 3.385	CNc1nc(Cl)nc2n(C)cnc12

Name:

2-chloranyl-~{N},9-dimethyl-purin-6-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).