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BioLiP

PDB CCD ID: A36
Number of entries in BioLiP: 2
Chemical formula: C13 H21 F N2 O2 S
InChI: InChI=1S/C13H21FN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
InChIKey: UKOZIEJMLUYTMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC
OpenEye OEToolkits 1.7.6CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)F
CACTVS 3.370CCN(CC)CCN[S](=O)(=O)Cc1ccc(F)cc1
Name:N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
ChEMBL: CHEMBL3087807
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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