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BioLiP

PDB CCD ID: T6M
Number of entries in BioLiP: 1
Chemical formula: C12 H15 Cl N2 O3 S
InChI: InChI=1S/C12H15ClN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3
InChIKey: VTRBWFKJTCGLDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
ACDLabs 12.01N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl
Name:1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
ZINC: ZINC000007308566
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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