BioLiP

PDB

BioLiP

PDB CCD ID:

POY

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O3

InChI:

InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

InChIKey:

RBQOQRRFDPXAGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCn1cnc2c1C(=O)N(C(=O)N2C)CCCCC(=O)C
CACTVS 3.370	CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
ACDLabs 12.01	O=C2c1n(cnc1N(C(=O)N2CCCCC(=O)C)C)CCC

Name:

3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione;
Propentofylline

ChEMBL:

CHEMBL1079905

DrugBank:

DB06479

ZINC:

ZINC000001915505

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).