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BioLiP

PDB CCD ID: U1G
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2 O3
InChI: InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
InChIKey: IVYZJWUTDZYPEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(CCN(CC1)C(C)=O)C(c2ccco2)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C(=O)c2ccco2
CACTVS 3.385CC(=O)N1CCN(CC1)C(=O)c2occc2
Name:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
ChEMBL: CHEMBL1719073
ZINC: ZINC000000815570
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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