SEQ2FUN

BioLiP

PDB CCD ID: A1EC5
Number of entries in BioLiP: 2
Chemical formula: C20 H20 F N5 O3 S3
InChI: InChI=1S/C20H20FN5O3S3/c1-2-18-24-25-20(31-18)26-32(28,29)16-10-8-15(9-11-16)22-19(30)23-17(27)12-5-13-3-6-14(21)7-4-13/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)(H2,22,23,27,30)
InChIKey: LBICUQJQZKBWIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1sc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccc(F)cc3)cc2)nn1
OpenEye OEToolkits 2.0.7CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)CCc3ccc(cc3)F
Name:~{N}-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)propanamide
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).