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BioLiP

PDB CCD ID: 209
Number of entries in BioLiP: 1
Chemical formula: C7 H9 N5 O2
InChI: InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
InChIKey: ZZESAIGPDOBLKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2c1nc(nc1N(C(=O)N2C)C)N
CACTVS 3.341CN1C(=O)N(C)c2[nH]c(N)nc2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C
Name:8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
ChEMBL: CHEMBL298737
DrugBank: DB01778
ZINC: ZINC000018250788
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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