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BioLiP

PDB CCD ID: Q4Q
Number of entries in BioLiP: 3
Chemical formula: C14 H24 N2 O2 S
InChI: InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3
InChIKey: LLYDBPSCQPGQNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C
ACDLabs 12.01O=S(=O)(NCCN(CC)CC)Cc1ccc(cc1)C
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1
Name:N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
ChEMBL: CHEMBL3087806
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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