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BioLiP Library

PDB CCD ID: 9D4
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F N3 S
InChI: InChI=1S/C19H14FN3S/c20-16-3-1-2-13(10-16)12-22-19-23-17-5-4-15(11-18(17)24-19)14-6-8-21-9-7-14/h1-11H,12H2,(H,22,23)
InChIKey: KCSSSFZRQGBLKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4
ACDLabs 12.01n3c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4
Name:N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-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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