SEQ2FUN

BioLiP

PDB CCD ID: A1CKU
Number of entries in BioLiP: 2
Chemical formula: C10 H13 N O S
InChI: InChI=1S/C10H13NOS/c1-8(6-7-12)9-4-5-10(13-9)11(2)3/h4-7H,1-3H3/b8-6+
InChIKey: OHTTZWOXIMXANB-SOFGYWHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C/C(=C\C=O)/c1ccc(s1)N(C)C
CACTVS 3.385CN(C)c1sc(cc1)C(/C)=C/C=O
OpenEye OEToolkits 3.1.0.0CC(=CC=O)c1ccc(s1)N(C)C
ACDLabs 14.52C/C(=C\C=O)c1ccc(s1)N(C)C
CACTVS 3.385CN(C)c1sc(cc1)C(C)=CC=O
Name:(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal
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).