SEQ2FUN

BioLiP

PDB CCD ID: A1LX4
Number of entries in BioLiP: 4
Chemical formula: C17 H21 N O
InChI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCC[CH](Oc1ccccc1C)c2ccccc2
CACTVS 3.385CNCC[C@@H](Oc1ccccc1C)c2ccccc2
OpenEye OEToolkits 2.0.7Cc1ccccc1O[C@H](CCNC)c2ccccc2
OpenEye OEToolkits 2.0.7Cc1ccccc1OC(CCNC)c2ccccc2
Name:(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;
Atomoxetine
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).