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BioLiP

PDB CCD ID: VF9
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N O2
InChI: InChI=1S/C12H17NO2/c1-10(14)13-8-4-2-3-6-11(13)12-7-5-9-15-12/h5,7,9,11H,2-4,6,8H2,1H3/t11-/m0/s1
InChIKey: QOYGJLCZJYYQLA-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCCCCC1c2ccco2
ACDLabs 12.01CC(=O)N1CCCCCC1c1ccco1
OpenEye OEToolkits 2.0.7CC(=O)N1CCCCC[C@H]1c2ccco2
CACTVS 3.385CC(=O)N1CCCCC[CH]1c2occc2
CACTVS 3.385CC(=O)N1CCCCC[C@H]1c2occc2
Name:1-[(2S)-2-(furan-2-yl)azepan-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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