BioLiP

PDB

BioLiP

PDB CCD ID:

IYQ

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N6 O

InChI:

InChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20)

InChIKey:

DMZNZMOMVYHSJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)N
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12

Name:

3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide

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).