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BioLiP

PDB CCD ID: 09J
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Cl F N5 O2
InChI: InChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4c(F)cccc4Cl)c(cc5)C
OpenEye OEToolkits 1.7.2CCN1C(=O)C(=Cc2n1c(nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5
CACTVS 3.370CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC4)nnc2c5c(F)cccc5Cl
Name:3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
ChEMBL: CHEMBL1945723
ZINC: ZINC000082156178
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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