BioLiP

PDB

BioLiP

PDB CCD ID:

A1CI7

Number of entries in BioLiP:

Chemical formula:

C8 H10 N4 O S

InChI:

InChI=1S/C8H10N4OS/c1-2-3-14-8-10-6-5(4-9-12-6)7(13)11-8/h4H,2-3H2,1H3,(H2,9,10,11,12,13)

InChIKey:

CNXWMVZWQIUZRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCCSC1=Nc2c(cn[nH]2)C(=O)N1
CACTVS 3.385	CCCSC1=Nc2[nH]ncc2C(=O)N1
ACDLabs 14.52	CCCSC1=Nc2[NH]ncc2C(=O)N1

Name:

6-(propylsulfanyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL1545550

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).