SEQ2FUN

BioLiP

PDB CCD ID: B3V
Number of entries in BioLiP: 4
Chemical formula: C13 H22 N2 O3 S
InChI: InChI=1S/C13H22N2O3S/c1-4-15(5-2)10-9-14-19(16,17)13-8-6-7-12(11-13)18-3/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKey: UWYTYLDQZQFXBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)c1cccc(OC)c1
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)c1cccc(c1)OC
ACDLabs 12.01O=S(=O)(NCCN(CC)CC)c1cc(OC)ccc1
Name:N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide
ChEMBL: CHEMBL3087814
ZINC: ZINC000095921237
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).