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BioLiP Library

PDB CCD ID: 7UM
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCn1cnc2c1C(=O)NC(=O)N2C
CACTVS 3.385CCCn1cnc2N(C)C(=O)NC(=O)c12
Name:3-methyl-7-propyl-purine-2,6-dione
ZINC: ZINC000000224909
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)(download the PDF file).
  • 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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