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BioLiP Library

PDB CCD ID: 84P
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N9 O
InChI: InChI=1S/C21H19N9O/c1-28-10-15(9-22-28)14-4-6-17-18(8-14)29(27-25-17)11-16-5-7-20-23-19(12-30(20)26-16)24-21(31)13-2-3-13/h4-10,12-13H,2-3,11H2,1H3,(H,24,31)
InChIKey: HQYWUQYKIZIEDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6
ACDLabs 12.01c1c(cn(C)n1)c6cc5n(Cc4ccc2n(cc(n2)NC(=O)C3CC3)n4)nnc5cc6
Name:N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
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)(download the PDF file).
  • 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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