BioLiP

PDB

BioLiP

PDB CCD ID:

XTI

Number of entries in BioLiP:

Chemical formula:

C13 H13 N7 S

InChI:

InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18)

InChIKey:

IEDDDZFQZKDRBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12
CACTVS 3.385	Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34
OpenEye OEToolkits 2.0.7	Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3

Name:

6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine;
Aplithianine A

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).