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BioLiP

PDB CCD ID: IJ0
Number of entries in BioLiP: 4
Chemical formula: C20 H15 F2 N5
InChI: InChI=1S/C20H15F2N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14/h3-7,9,11-12,20H,1-2H3
InChIKey: QFLLCXKNGXVARH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F
ACDLabs 12.01FC(F)c1nc2ccc(nn2c1C)C#Cc1nc(cn1C)c1ccccc1
Name:(4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine
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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