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BioLiP

PDB CCD ID: A1AQH
Number of entries in BioLiP: 3
Chemical formula: C9 H11 N3 O
InChI: InChI=1S/C9H11N3O/c1-5-4-6(2)10-8-7(5)9(13)11-12(8)3/h4H,1-3H3,(H,11,13)
InChIKey: XQCLUVVQJMLNAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1C(=O)NN2C)C
CACTVS 3.385CN1NC(=O)c2c(C)cc(C)nc12
ACDLabs 12.01O=C1NN(C)c2nc(C)cc(C)c12
Name:1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
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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