SEQ2FUN

BioLiP

PDB CCD ID: 9T2
Number of entries in BioLiP: 2
Chemical formula: C16 H12 F N3 O4 S2
InChI: InChI=1S/C16H12FN3O4S2/c1-2-24-16(23)20-12(21)8-7-11(17)26-14(8)19-13(22)15-18-9-5-3-4-6-10(9)25-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23)
InChIKey: QMDPRTOSNLYXIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)NC(=O)c1cc(sc1NC(=O)c2nc3ccccc3s2)F
CACTVS 3.385CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3ccccc3n2
Name:ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate
ChEMBL: CHEMBL5201246
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).