SEQ2FUN

BioLiP

PDB CCD ID: PJP
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N O2 S
InChI: InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKey: AOJBACHWNDMRQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CC)S(=O)(=O)c1ccc(cc1)C
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(C)cc1
ACDLabs 12.01CCN(CC)S(c1ccc(cc1)C)(=O)=O
Name:N,N-diethyl-4-methylbenzene-1-sulfonamide
ZINC: ZINC000000028303
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).