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BioLiP

PDB CCD ID: 37T
Number of entries in BioLiP: 8
Chemical formula: C7 H8 N4 O2
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)NC(=O)N2C
CACTVS 3.341Cn1cnc2N(C)C(=O)NC(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2)C)C
Name:THEOBROMINE;
3,7-DIMETHYLXANTHINE;
3,7-DIMETHYLPURINE-2,6-DIONE
ChEMBL: CHEMBL1114
DrugBank: DB01412
ZINC: ZINC000000002151
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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