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BioLiP

PDB CCD ID: WV4
Number of entries in BioLiP: 3
Chemical formula: C9 H12 F N O2 S
InChI: InChI=1S/C9H12FNO2S/c1-3-11-9-5-4-7(6-8(9)10)14(2,12)13/h4-6,11H,3H2,1-2H3
InChIKey: UTXGKZQFKXUXRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(NCC)c(cc1S(C)(=O)=O)F
OpenEye OEToolkits 2.0.7CCNc1ccc(cc1F)S(=O)(=O)C
CACTVS 3.385CCNc1ccc(cc1F)[S](C)(=O)=O
Name:N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
ZINC: ZINC000230840511
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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