SEQ2FUN

BioLiP

PDB CCD ID: 1ES
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2
InChI: InChI=1S/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3
InChIKey: CAAGZPJPCKMFBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cccc2c1c(cn2C)CCN
CACTVS 3.370Cn1cc(CCN)c2ccccc12
OpenEye OEToolkits 1.7.6Cn1cc(c2c1cccc2)CCN
Name:2-(1-methyl-1H-indol-3-yl)ethanamine
ChEMBL: CHEMBL3330641
ZINC: ZINC000000332736
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).