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BioLiP

PDB CCD ID: Y92
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl F N4 O
InChI: InChI=1S/C19H20ClFN4O/c20-17-5-6-18(23-22-17)24-7-9-25(10-8-24)19(26)12-13-1-4-15(14-2-3-14)16(21)11-13/h1,4-6,11,14H,2-3,7-10,12H2
InChIKey: GGZFNPBICDFCKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)ccc1C4CC4
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)F)C4CC4
ACDLabs 12.01O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(CC1)c1ccc(Cl)nn1
Name:1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-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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