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BioLiP

PDB CCD ID: 657
Number of entries in BioLiP: 9
Chemical formula: C8 H5 F3 N2 O S
InChI: InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1sc2cc(OC(F)(F)F)ccc2n1
ACDLabs 12.01c12cc(OC(F)(F)F)ccc1nc(N)s2
OpenEye OEToolkits 2.0.4c1cc2c(cc1OC(F)(F)F)sc(n2)N
Name:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;
Riluzole
ChEMBL: CHEMBL744
DrugBank: DB00740
ZINC: ZINC000000006481
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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