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BioLiP

PDB CCD ID: 37V
Number of entries in BioLiP: 1
Chemical formula: C17 H13 F N2 O4 S
InChI: InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22)
InChIKey: XHXQDRCYBSVXOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F
ACDLabs 12.01O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2
Name:{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
ZINC: ZINC000263621216
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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