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BioLiP

PDB CCD ID: 5W6
Number of entries in BioLiP: 1
Chemical formula: C24 H31 Cl N6 O5 S
InChI: InChI=1S/C24H31ClN6O5S/c1-15-23(31-24(28-15)19(13-22(25)29-31)27-9-8-26-16(2)33)18-4-5-20(36-3)21(12-18)37(34,35)30-10-6-17(14-32)7-11-30/h4-5,12-13,17,27,32H,6-11,14H2,1-3H3,(H,26,33)
InChIKey: IEPPNMCWFCTFFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCC(CC4)CO)OC
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)N2CCC(CO)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
Name:~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
ChEMBL: CHEMBL3902513
ZINC: ZINC000584905234
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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