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BioLiP

PDB CCD ID: 2X9
Number of entries in BioLiP: 1
Chemical formula: C17 H13 F3 N2 O2 S
InChI: InChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24)
InChIKey: SGWFOCMKXJYHKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(O)=O
ACDLabs 12.01O=C(O)Cc1cc(c(nc1C)C)Cc2nc3c(F)c(F)cc(F)c3s2
OpenEye OEToolkits 1.7.6Cc1c(cc(c(n1)C)CC(=O)O)Cc2nc3c(c(cc(c3s2)F)F)F
Name:{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
ZINC: ZINC000003942603
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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