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BioLiP

PDB CCD ID: PNX
Number of entries in BioLiP: 11
Chemical formula: C13 H18 N4 O3
InChI: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChIKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
OpenEye OEToolkits 1.5.0CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C
Name:3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
PENTOXIFYLLINE
ChEMBL: CHEMBL628
DrugBank: DB00806
ZINC: ZINC000001530776
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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