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BioLiP

PDB CCD ID: PDZ
Number of entries in BioLiP: 1
Chemical formula: C17 H12 Cl F N2 O2
InChI: InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKey: NOVPOXGMADEKPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C=CC(=NN1)Cc3ccc(Cl)c(Oc2ccccc2)c3F
CACTVS 3.341Fc1c(CC2=NNC(=O)C=C2)ccc(Cl)c1Oc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2c(ccc(c2F)CC3=NNC(=O)C=C3)Cl
Name:6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one
ChEMBL: CHEMBL479032
DrugBank: DB08379
ZINC: ZINC000040404526
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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