SEQ2FUN

BioLiP

PDB CCD ID: IYW
Number of entries in BioLiP: 4
Chemical formula: C20 H16 N4 O
InChI: InChI=1S/C20H16N4O/c25-19-12-14-23(15-16-7-3-1-4-8-16)22-20(19)18-11-13-21-24(18)17-9-5-2-6-10-17/h1-14H,15H2
InChIKey: ZSHVSOBTUIHUTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C=CN(Cc2ccccc2)N=C1c1ccnn1c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
CACTVS 3.385O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4ccccc4
Name:1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).