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BioLiP Library

PDB CCD ID: W36
Number of entries in BioLiP: 1
Chemical formula: C9 H13 F N2 O2 S
InChI: InChI=1S/C9H13FN2O2S/c1-7-2-3-8(6-9(7)10)12-15(13,14)5-4-11/h2-3,6,12H,4-5,11H2,1H3
InChIKey: OCSCDNBRMDMHFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(C)c(F)c1)CCN
CACTVS 3.385Cc1ccc(N[S](=O)(=O)CCN)cc1F
OpenEye OEToolkits 2.0.7Cc1ccc(cc1F)NS(=O)(=O)CCN
Name:2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide
ZINC: ZINC000022164121
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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