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BioLiP Library

PDB CCD ID: 89J
Number of entries in BioLiP: 0
Chemical formula: C12 H13 N3 O
InChI: InChI=1S/C12H13N3O/c1-13-10-8-11(16)15(2)14-12(10)9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChIKey: ZRCCUVSDZQJQEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccccc1C=2C(=CC(N(C)N=2)=O)NC
CACTVS 3.385CNC1=CC(=O)N(C)N=C1c2ccccc2
OpenEye OEToolkits 2.0.6CNC1=CC(=O)N(N=C1c2ccccc2)C
Name:2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
ChEMBL: CHEMBL4068525
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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