BioLiP

PDB

BioLiP

PDB CCD ID:

J6F

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O2 S

InChI:

InChI=1S/C12H18N4O2S/c1-3-4-5-6-7-16-8-9(13-12(16)19)15(2)11(18)14-10(8)17/h3-7H2,1-2H3,(H,13,19)(H,14,17,18)

InChIKey:

UXIHCIYDMGYKSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCN1C2=C(NC1=S)N(C(=O)NC2=O)C
CACTVS 3.385	CCCCCCN1C(=S)NC2=C1C(=O)NC(=O)N2C

Name:

7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

ZINC:

ZINC000100048327

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).