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BioLiP

PDB CCD ID: XVQ
Number of entries in BioLiP: 1
Chemical formula: C19 H13 Cl3 N2 O2 S
InChI: InChI=1S/C19H13Cl3N2O2S/c1-27-16-4-2-10(6-11(16)7-13-3-5-17(25)24-23-13)19(26)18-14(21)8-12(20)9-15(18)22/h2-6,8-9H,7H2,1H3,(H,24,25)
InChIKey: KDKNKCJCQMEPPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)cc(Cl)cc3Cl
ACDLabs 12.01Clc1cc(Cl)cc(Cl)c1C(=O)c1cc(CC=2C=CC(=O)NN=2)c(SC)cc1
OpenEye OEToolkits 2.0.7CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(cc(cc3Cl)Cl)Cl
Name:6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2H)-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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