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BioLiP

PDB CCD ID: N2K
Number of entries in BioLiP: 2
Chemical formula: C14 H21 F3 N2 O2 S
InChI: InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5-7-13(8-6-12)14(15,16)17/h5-8,18H,3-4,9-11H2,1-2H3
InChIKey: UJMFKSSVUDLNIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)Cc1ccc(cc1)C(F)(F)F
Name:~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
ChEMBL: CHEMBL3087809
ZINC: ZINC000103273841
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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