SEQ2FUN

BioLiP

PDB CCD ID: 3AK
Number of entries in BioLiP: 4
Chemical formula: C15 H11 N O2
InChI: InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1ccccc1N(C2=O)Cc3ccccc3
CACTVS 3.370O=C1N(Cc2ccccc2)c3ccccc3C1=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2c3ccccc3C(=O)C2=O
Name:1-benzyl-1H-indole-2,3-dione
ChEMBL: CHEMBL115581
ZINC: ZINC000001657402
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).