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BioLiP

PDB CCD ID: 5W3
Number of entries in BioLiP: 1
Chemical formula: C20 H25 Cl N6 O5 S
InChI: InChI=1S/C20H25ClN6O5S/c1-12-19(14-4-5-16(32-3)17(10-14)33(30,31)24-8-9-28)27-20(25-12)15(11-18(21)26-27)23-7-6-22-13(2)29/h4-5,10-11,23-24,28H,6-9H2,1-3H3,(H,22,29)
InChIKey: MSAKNAXUJISZBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NCCO)OC
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
Name:~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy l]ethanamide;
MI364
ChEMBL: CHEMBL3889874
ZINC: ZINC000584905282
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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