SEQ2FUN

BioLiP

PDB CCD ID: JQN
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N O2 S
InChI: InChI=1S/C17H15NO2S/c1-11-2-5-14(6-3-11)21-10-16(19)12-4-7-15-13(8-12)9-17(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)
InChIKey: RXONTIZYFOQKAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3
Name:5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one
ChEMBL: CHEMBL4462187
ZINC: ZINC000263621010
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).