SEQ2FUN

BioLiP

PDB CCD ID: 89G
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O3
InChI: InChI=1S/C18H16N2O3/c1-20-17(21)12-16(22-2)18(19-20)14-10-6-7-11-15(14)23-13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKey: MDTCYTNEBYQKFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C(=O)C=C(C(=N1)c2ccccc2Oc3ccccc3)OC
CACTVS 3.385COC1=CC(=O)N(C)N=C1c2ccccc2Oc3ccccc3
ACDLabs 12.01c1cc(ccc1)Oc2c(cccc2)C=3C(=CC(N(C)N=3)=O)OC
Name:5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
ChEMBL: CHEMBL4092002
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).