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BioLiP

PDB CCD ID: B3Z
Number of entries in BioLiP: 2
Chemical formula: C12 H19 F N2 O2 S
InChI: InChI=1S/C12H19FN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10H2,1-2H3
InChIKey: DWACGKNOPVYPHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1S(=O)(=O)NCCN(CC)CC
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)c1ccccc1F
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)c1ccccc1F
Name:N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide
ChEMBL: CHEMBL3087813
ZINC: ZINC000002726126
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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