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BioLiP

PDB CCD ID: T8D
Number of entries in BioLiP: 1
Chemical formula: C10 H13 Cl N2 O3 S2
InChI: InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3
InChIKey: LFGOPTUHDODAIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2
ACDLabs 12.01N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O
Name:1-{4-[(5-chlorothiophen-2-yl)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)(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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