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BioLiP

PDB CCD ID: IKH
Number of entries in BioLiP: 4
Chemical formula: C20 H17 N5 O
InChI: InChI=1S/C20H17N5O/c1-14-18(13-26)25-20(21-14)11-9-16(23-25)8-10-19-22-17(12-24(19)2)15-6-4-3-5-7-15/h3-7,9,11-12,26H,13H2,1-2H3
InChIKey: DJYHFAKYAJKFJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccccc4)CO
ACDLabs 12.01Cn1cc(nc1C#Cc1ccc2nc(C)c(CO)n2n1)c1ccccc1
Name:{(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
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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