SEQ2FUN

BioLiP

PDB CCD ID: QCF
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O S
InChI: InChI=1S/C9H13NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7H,5-6H2,1-2H3
InChIKey: JNMZUWJMJSKMON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCC(=O)c1sccc1
OpenEye OEToolkits 2.0.7CN(C)CCC(=O)c1cccs1
Name:3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one;
AAEK1
ChEMBL: CHEMBL407492
ZINC: ZINC000004087108
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).