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BioLiP

PDB CCD ID: IIR
Number of entries in BioLiP: 8
Chemical formula: C22 H19 N5 O
InChI: InChI=1S/C22H19N5O/c1-26-13-18(15-5-3-2-4-6-15)23-20(26)11-9-17-10-12-21-24-22(16-7-8-16)19(14-28)27(21)25-17/h2-6,10,12-13,16,28H,7-8,14H2,1H3
InChIKey: NRZGQNLAJIVVOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5ccccc5
CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n3n2)c5ccccc5
ACDLabs 12.01Cn1cc(nc1C#Cc1ccc2nc(c(CO)n2n1)C1CC1)c1ccccc1
Name:{(4S)-2-cyclopropyl-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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