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BioLiP

PDB CCD ID: 5YU
Number of entries in BioLiP: 1
Chemical formula: C21 H20 F N5 O2 S3
InChI: InChI=1S/C21H20FN5O2S3/c1-21(2,3)19-26-17(18(31-19)15-7-9-24-20(23)25-15)13-5-4-6-14(16(13)22)27-32(28,29)12-8-10-30-11-12/h4-11,27H,1-3H3,(H2,23,24,25)
InChIKey: CWSNFEIQSVSXSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4
ACDLabs 12.01CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)c2F)c(s1)c1ccnc(N)n1
Name:N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
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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