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BioLiP

PDB CCD ID: T84
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O S
InChI: InChI=1S/C11H16N2OS/c1-10(14)13-5-3-12(4-6-13)8-11-2-7-15-9-11/h2,7,9H,3-6,8H2,1H3
InChIKey: GHWOPOKXTBUQPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CC1)Cc2cscc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)Cc2ccsc2
ACDLabs 12.01N1(CCN(CC1)C(C)=O)Cc2ccsc2
Name:1-{4-[(thiophen-3-yl)methyl]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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