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BioLiP

PDB CCD ID: 8ZN
Number of entries in BioLiP: 1
Chemical formula: C24 H23 Cl F3 N5 O2 S
InChI: InChI=1S/C24H23ClF3N5O2S/c1-13-3-2-4-18(25)20(13)33-22(35)19-12-30-23(36-19)32-17-10-14(9-15(11-17)24(26,27)28)21(34)31-16-5-7-29-8-6-16/h2-4,9-12,16,29H,5-8H2,1H3,(H,30,32)(H,31,34)(H,33,35)
InChIKey: AMLFZMSYVMSKCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)Cl
Name:~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)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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