SEQ2FUN

BioLiP

PDB CCD ID: IC9
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O2 S
InChI: InChI=1S/C10H15NO2S/c1-9-3-5-10(6-4-9)7-14(12,13)8-11-2/h3-6,11H,7-8H2,1-2H3
InChIKey: XASGHCUSPMUTIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNC[S](=O)(=O)Cc1ccc(C)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CS(=O)(=O)CNC
ACDLabs 12.01O=S(=O)(Cc1ccc(cc1)C)CNC
Name:N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
ZINC: ZINC000095921290
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).