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BioLiP Library

PDB CCD ID: 5W8
Number of entries in BioLiP: 1
Chemical formula: C22 H29 Cl N6 O5 S
InChI: InChI=1S/C22H29ClN6O5S/c1-5-16(12-30)28-35(32,33)19-10-15(6-7-18(19)34-4)21-13(2)26-22-17(11-20(23)27-29(21)22)25-9-8-24-14(3)31/h6-7,10-11,16,25,28,30H,5,8-9,12H2,1-4H3,(H,24,31)/t16-/m1/s1
InChIKey: FWLVCDHZPISLAA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
CACTVS 3.385CC[C@H](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
OpenEye OEToolkits 2.0.4CCC(CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C
OpenEye OEToolkits 2.0.4CC[C@H](CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C
Name:~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
ZINC: ZINC000584905205
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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