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BioLiP

PDB CCD ID: IR1
Number of entries in BioLiP: 2
Chemical formula: C18 H10 N6 O
InChI: InChI=1S/C18H10N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H
InChIKey: RURYGRIJIZXNQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45
CACTVS 3.370O=C1N=Nc2nnc(cc12)c3c4ccccn4nc3c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)N=NC5=O
Name:5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
ZINC: ZINC000095920846
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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