SEQ2FUN

BioLiP

PDB CCD ID: 9BF
Number of entries in BioLiP: 5
Chemical formula: C12 H13 N O
InChI: InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
InChIKey: ZJCUUXGLZWBCIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)CCc1c[nH]c2c1cccc2
CACTVS 3.385CC(=O)CCc1c[nH]c2ccccc12
Name:4-(1~{H}-indol-3-yl)butan-2-one
ChEMBL: CHEMBL4518504
ZINC: ZINC000000162364
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).