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BioLiP

PDB CCD ID: JOO
Number of entries in BioLiP: 4
Chemical formula: C20 H14 F2 N4 O3 S
InChI: InChI=1S/C20H14F2N4O3S/c1-30(28,29)15-4-2-3-14(12-15)25-10-8-19(27)20(24-25)17-7-9-23-26(17)18-11-13(21)5-6-16(18)22/h2-12H,1H3
InChIKey: IGNVDUCPAMHXJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F
CACTVS 3.385C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F
Name:3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)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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