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BioLiP

PDB CCD ID: WF8
Number of entries in BioLiP: 3
Chemical formula: C15 H16 N6 O
InChI: InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)
InChIKey: VZIFGHQBDGDZHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3
ACDLabs 12.01O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccccc3
Name:5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
ChEMBL: CHEMBL3110304
ZINC: ZINC000095921013
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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