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BioLiP

PDB CCD ID: JW7
Number of entries in BioLiP: 3
Chemical formula: C18 H20 N6 O
InChI: InChI=1S/C18H20N6O/c25-16-11-15(21-13-7-3-1-4-8-13)17(18-19-12-20-22-18)23-24(16)14-9-5-2-6-10-14/h2,5-6,9-13,21H,1,3-4,7-8H2,(H,19,20,22)
InChIKey: CRZJAUQQVQGZNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC4CCCCC4
CACTVS 3.385O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4
ACDLabs 12.01O=C2C=C(C(=NN2c1ccccc1)c3nncn3)NC4CCCCC4
Name:5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
ChEMBL: CHEMBL3110303
ZINC: ZINC000095920871
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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