SEQ2FUN

BioLiP

PDB CCD ID: A1C90
Number of entries in BioLiP: 4
Chemical formula: C12 H16 N2 O2
InChI: InChI=1S/C12H16N2O2/c13-10-4-3-5-11(8-10)16-9-12(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2
InChIKey: UIQIQMDWGKDTMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)OCC(=O)N2CCCC2)N
CACTVS 3.385Nc1cccc(OCC(=O)N2CCCC2)c1
ACDLabs 14.52O=C(COc1cccc(N)c1)N1CCCC1
Name:2-(3-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
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).