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BioLiP

PDB CCD ID: T71
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N2 O3 S
InChI: InChI=1S/C14H20N2O3S/c1-11-4-5-12(2)14(10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3
InChIKey: ISTPGRLEOGSGGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C
ACDLabs 12.01N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C)=O
Name:1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
ZINC: ZINC000005120545
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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