BioLiP

PDB

BioLiP

PDB CCD ID:

JBD

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl2 N6 O2 S

InChI:

InChI=1S/C14H14Cl2N6O2S/c1-17-12-11-13(20-14(16)19-12)22(7-18-11)6-8-5-9(15)3-4-10(8)21-25(2,23)24/h3-5,7,21H,6H2,1-2H3,(H,17,19,20)

InChIKey:

VFTMKZXKNIRBJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(=O)C)Cl
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12

Name:

~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide

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).