SEQ2FUN

BioLiP

PDB CCD ID: 7AN
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O
InChI: InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
InChIKey: NVUGEQAEQJTCIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.5CC(=O)NCCc1c[nH]c2c1cccc2
Name:~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide;
N-acetyltryptamine
ChEMBL: CHEMBL33171
ZINC: ZINC000000174849
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).