SEQ2FUN

BioLiP

PDB CCD ID: TFM
Number of entries in BioLiP: 2
Chemical formula: C10 H11 F3 N2 S
InChI: InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCSC(=Nc1ccc(cc1)C(F)(F)F)N
CACTVS 3.341CCSC(N)=Nc1ccc(cc1)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccc(\N=C(/SCC)N)cc1
Name:S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA
ChEMBL: CHEMBL323542
DrugBank: DB02991
ZINC: ZINC000003872533
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).