SEQ2FUN

BioLiP

PDB CCD ID: I8G
Number of entries in BioLiP: 5
Chemical formula: C12 H14 F N O2
InChI: InChI=1S/C12H14FNO2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2
InChIKey: AJVMKMWCEVOBPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(COc1ccc(F)cc1)N1CCCC1
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC(=O)N2CCCC2)F
CACTVS 3.385Fc1ccc(OCC(=O)N2CCCC2)cc1
Name:2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
ZINC: ZINC000000316079
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).