BioLiP

PDB

BioLiP

PDB CCD ID:

XU0

Number of entries in BioLiP:

Chemical formula:

C13 H12 Br N7 S

InChI:

InChI=1S/C13H12BrN7S/c1-20-7-19-11(14)10(20)8-4-21(2-3-22-8)13-9-12(16-5-15-9)17-6-18-13/h4-7H,2-3H2,1H3,(H,15,16,17,18)

InChIKey:

PKNMXSKJZWOKSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34
ACDLabs 12.01	Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12
OpenEye OEToolkits 2.0.7	Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3)Br

Name:

6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine

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).