SEQ2FUN

BioLiP

PDB CCD ID: A1JOW
Number of entries in BioLiP: 5
Chemical formula: C18 H20 N2 O
InChI: InChI=1S/C18H20N2O/c1-21-18-9-5-2-6-15(18)12-19-11-10-14-13-20-17-8-4-3-7-16(14)17/h2-9,13,19-20H,10-12H2,1H3
InChIKey: HJCSKFSDXDPIKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1CNCCc2c[nH]c3c2cccc3
CACTVS 3.385COc1ccccc1CNCCc2c[nH]c3ccccc23
Name:2-(1~{H}-indol-3-yl)-~{N}-[(2-methoxyphenyl)methyl]ethanamine
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).