SEQ2FUN

BioLiP

PDB CCD ID: LEQ
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N2 O2 S
InChI: InChI=1S/C14H14N2O2S/c1-15-8-11(2-3-13(15)17)14(18)16-6-4-12-10(9-16)5-7-19-12/h2-3,5,7-8H,4,6,9H2,1H3
InChIKey: PXCRFQLKGNEWBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(C=CC1=O)C(=O)N2CCc3c(ccs3)C2
CACTVS 3.385CN1C=C(C=CC1=O)C(=O)N2CCc3sccc3C2
Name:5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one
ZINC: ZINC000040539343
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).