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BioLiP

PDB CCD ID: YO6
Number of entries in BioLiP: 2
Chemical formula: C11 H9 F N2 O2 S
InChI: InChI=1S/C11H9FN2O2S/c12-7-1-3-8(4-2-7)13-11-14-9(6-17-11)5-10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKey: DKMOQDZYPOFTDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(cs2)CC(=O)O)F
CACTVS 3.385OC(=O)Cc1csc(Nc2ccc(F)cc2)n1
ACDLabs 12.01O=C(O)Cc1csc(Nc2ccc(F)cc2)n1
Name:[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
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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