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BioLiP

PDB CCD ID: T3G
Number of entries in BioLiP: 1
Chemical formula: C12 H14 F2 N2 O3 S
InChI: InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3
InChIKey: IQKBRWMUAKOXSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F
Name:1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
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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