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BioLiP

PDB CCD ID: IJH
Number of entries in BioLiP: 4
Chemical formula: C20 H21 N5
InChI: InChI=1S/C20H21N5/c1-14-15(2)25-20(21-14)12-10-17(23-25)9-11-19-22-18(13-24(19)3)16-7-5-4-6-8-16/h4-8,10,12-13H,9,11H2,1-3H3
InChIKey: CJQVUNRRLHJYNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1cc(nc1CCc1ccc2nc(C)c(C)n2n1)c1ccccc1
CACTVS 3.385Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc4)C
Name:(4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]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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