BioLiP

PDB

BioLiP

PDB CCD ID:

JPF

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 S

InChI:

InChI=1S/C21H21N7S/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)

InChIKey:

PIOPFGAPEWSFOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
ACDLabs 12.01	Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)Sc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5

Name:

6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-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).