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BioLiP

PDB CCD ID: 8ZW
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Cl N4 O4 S2
InChI: InChI=1S/C22H23ClN4O4S2/c1-14-4-3-5-18(23)20(14)26-21(28)19-13-24-22(32-19)25-15-10-16(27-6-8-31-9-7-27)12-17(11-15)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,24,25)(H,26,28)
InChIKey: JWVBEFCCTKVFPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)[S](C)(=O)=O)N4CCOCC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)Cl
Name:~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxamide
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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