SEQ2FUN

BioLiP

PDB CCD ID: U1V
Number of entries in BioLiP: 2
Chemical formula: C8 H10 F N O2 S
InChI: InChI=1S/C8H10FNO2S/c1-6-4-8(9)3-2-7(6)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12)
InChIKey: NSTXYAFVZNXQTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1CS(=O)(=O)N)F
ACDLabs 12.01c1cc(CS(N)(=O)=O)c(C)cc1F
CACTVS 3.385Cc1cc(F)ccc1C[S](N)(=O)=O
Name:1-(4-fluoro-2-methylphenyl)methanesulfonamide
ChEMBL: CHEMBL5009407
ZINC: ZINC000050580874
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).