SEQ2FUN

BioLiP

PDB CCD ID: LVV
Number of entries in BioLiP: 9
Chemical formula: C12 H17 N O2 S
InChI: InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3
InChIKey: PBEMXBVPRZGFNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN2CCS(=O)(=O)CC2
Name:4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
ChEMBL: CHEMBL1419545
ZINC: ZINC000059601259

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).