BioLiP

PDB

BioLiP

PDB CCD ID:

LD5

Number of entries in BioLiP:

Chemical formula:

C13 H12 N6 O2 S

InChI:

InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)

InChIKey:

KGGMBTYAIOMGPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1
OpenEye OEToolkits 2.0.7	C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N

Name:

4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide

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).