SEQ2FUN

BioLiP

PDB CCD ID: FC1
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N O2 S
InChI: InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKey: DIOZFKOOIBATNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)CCCOC1=CC(=O)Sc2ccccc12
OpenEye OEToolkits 1.5.0CN(C)CCCOC1=CC(=O)Sc2c1cccc2
ACDLabs 10.04O=C2Sc1ccccc1C(OCCCN(C)C)=C2
Name:THIOCOUMARIN
DrugBank: DB02462
ZINC: ZINC000012502122
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).