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BioLiP

PDB CCD ID: TEP
Number of entries in BioLiP: 22
Chemical formula: C7 H8 N4 O2
InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
ACDLabs 10.04O=C2N(c1ncnc1C(=O)N2C)C
Name:THEOPHYLLINE
ChEMBL: CHEMBL190
DrugBank: DB00277
ZINC: ZINC000018043251
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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