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BioLiP Library

PDB CCD ID: XBH
Number of entries in BioLiP: 2
Chemical formula: C19 H16 F3 N3 S
InChI: InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)
InChIKey: MNFFCZFIFAZOEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4
CACTVS 3.385FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
Name:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
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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