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BioLiP

PDB CCD ID: Z5K
Number of entries in BioLiP: 3
Chemical formula: C13 H19 F3 N2 O2 S
InChI: InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3
InChIKey: LCVUXYUASXEIMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F
ACDLabs 12.01O=S(=O)(NCCN(CC)CC)c1cc(ccc1)C(F)(F)F
Name:N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
ChEMBL: CHEMBL3087815
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)(download the PDF file).
  • 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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