BioLiP

PDB

BioLiP

PDB CCD ID:

7UM

Number of entries in BioLiP:

Chemical formula:

C9 H12 N4 O2

InChI:

InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)

InChIKey:

MHNVSFOURBQRPK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCn1cnc2c1C(=O)NC(=O)N2C
CACTVS 3.385	CCCn1cnc2N(C)C(=O)NC(=O)c12

Name:

3-methyl-7-propyl-purine-2,6-dione

ZINC:

ZINC000000224909

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).