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BioLiP

PDB CCD ID: IVY
Number of entries in BioLiP: 4
Chemical formula: C20 H12 F4 N4 O
InChI: InChI=1S/C20H12F4N4O/c21-15-6-1-2-7-16(15)28-17(8-10-25-28)19-18(29)9-11-27(26-19)14-5-3-4-13(12-14)20(22,23)24/h1-12H
InChIKey: SABOFQQPIQQDHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F
CACTVS 3.385Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F
Name:3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-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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