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BioLiP

PDB CCD ID: 4L5
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O2
InChI: InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)
InChIKey: IBZJJCFFBCEGPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3
CACTVS 3.385COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)C)nn23
OpenEye OEToolkits 1.9.2CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3)OC)C(=O)N
Name:2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
ChEMBL: CHEMBL4554474
ZINC: ZINC000263620544
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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