SEQ2FUN

BioLiP

PDB CCD ID: 1HU
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2
InChI: InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.6CNCCc1c[nH]c2c1cccc2
ACDLabs 12.01c1cccc2c1c(cn2)CCNC
Name:2-(1H-indol-3-yl)-N-methylethanamine
ChEMBL: CHEMBL348588
ZINC: ZINC000001995685
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).