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BioLiP

PDB CCD ID: X9N
Number of entries in BioLiP: 4
Chemical formula: C16 H23 F N2 O
InChI: InChI=1S/C16H23FN2O/c1-3-5-16(20)13-6-7-15(14(17)12-13)19-10-8-18(4-2)9-11-19/h6-7,12H,3-5,8-11H2,1-2H3
InChIKey: IYDDEPAMENQFDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC
OpenEye OEToolkits 2.0.7CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC
CACTVS 3.385CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1
Name:1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
ZINC: ZINC000004168691
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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