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BioLiP Library

PDB CCD ID: 4CJ
Number of entries in BioLiP: 2
Chemical formula: C17 H14 F N3 O S
InChI: InChI=1S/C17H14FN3OS/c1-11(22)19-14-7-5-12(6-8-14)16-10-23-17(21-16)20-15-4-2-3-13(18)9-15/h2-10H,1H3,(H,19,22)(H,20,21)
InChIKey: VXWLHCYIUSTNKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)F
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(F)c3)n2
ACDLabs 12.01CC(=O)Nc1ccc(cc1)c1csc(Nc2cc(F)ccc2)n1
Name:N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
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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