SEQ2FUN

BioLiP

PDB CCD ID: CVW
Number of entries in BioLiP: 4
Chemical formula: C11 H14 N2
InChI: InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2[nH]cc(CCN)c2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c[nH]2)CCN
Name:2-(5-methyl-1~{H}-indol-3-yl)ethanamine
ChEMBL: CHEMBL331241
ZINC: ZINC000000066085

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).