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BioLiP

PDB CCD ID: Q6U
Number of entries in BioLiP: 1
Chemical formula: C9 H14 N2 O
InChI: InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3
InChIKey: IUAFKLWCODTXIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C#CCN1CCN(CC1)C(C)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(=O)N1CCN(CC1)CC#C
Name:1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
ZINC: ZINC000041635675
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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