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BioLiP

PDB CCD ID: E3B
Number of entries in BioLiP: 1
Chemical formula: C21 H23 F2 N O2
InChI: InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
InChIKey: SEPRJZNGZUHEJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C
Name:1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
ChEMBL: CHEMBL4214796
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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