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BioLiP

PDB CCD ID: 8RA
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N3 O
InChI: InChI=1S/C11H15N3O/c1-10(15)13-6-8-14(9-7-13)11-4-2-3-5-12-11/h2-5H,6-9H2,1H3
InChIKey: LJEYUIVXISYCFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(=O)N1CCN(CC1)c2ccccn2
ACDLabs 12.01N1(C(C)=O)CCN(CC1)c2ncccc2
Name:1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
ZINC: ZINC000005631789
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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