SEQ2FUN

BioLiP

PDB CCD ID: TOL
Number of entries in BioLiP: 8
Chemical formula: C16 H14 F3 N O3 S
InChI: InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F)F)C
OpenEye OEToolkits 1.5.0CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC
CACTVS 3.341COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Name:TOLRESTAT
ChEMBL: CHEMBL436
DrugBank: DB02383
ZINC: ZINC000003780343
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).