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BioLiP

PDB CCD ID: IK0
Number of entries in BioLiP: 4
Chemical formula: C19 H26 N8 O
InChI: InChI=1S/C19H26N8O/c1-12-13(2)27-17(21-12)15(18(28)20-3)11-14(23-27)7-8-16-22-19(24-25(16)4)26-9-5-6-10-26/h11H,5-10H2,1-4H3,(H,20,28)
InChIKey: QVYSNYAVPXYRGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)C(=O)NC)C
CACTVS 3.385CNC(=O)c1cc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
ACDLabs 12.01Cn1nc(nc1CCc1cc(C(=O)NC)c2nc(C)c(C)n2n1)N1CCCC1
Name:(4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide
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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