SEQ2FUN

BioLiP

PDB CCD ID: A1JO2
Number of entries in BioLiP: 7
Chemical formula: C19 H22 N2 O
InChI: InChI=1S/C19H22N2O/c1-21-14-16(17-8-4-5-9-18(17)21)11-12-20-13-15-7-3-6-10-19(15)22-2/h3-10,14,20H,11-13H2,1-2H3
InChIKey: HPUGWCXSVBHSJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1CNCCc2cn(C)c3ccccc23
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cccc2)CCNCc3ccccc3OC
Name:~{N}-[(2-methoxyphenyl)methyl]-2-(1-methylindol-3-yl)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).