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BioLiP

PDB CCD ID: X0Y
Number of entries in BioLiP: 3
Chemical formula: C8 H9 N3 O2
InChI: InChI=1S/C8H9N3O2/c1-10-6-4-9-3-5(6)7(12)11(2)8(10)13/h3-4,9H,1-2H3
InChIKey: MNPOFAXKBZPGNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c[nH]cc2C(=O)N(C1=O)C
ACDLabs 12.01C1(N(C(=O)N(c2c1cnc2)C)C)=O
CACTVS 3.385CN1C(=O)N(C)c2c[nH]cc2C1=O
Name:1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
ZINC: ZINC000084324960
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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