SEQ2FUN

BioLiP

PDB CCD ID: A1CKX
Number of entries in BioLiP: 2
Chemical formula: C14 H12 O S
InChI: InChI=1S/C14H12OS/c1-11(9-10-15)13-7-8-14(16-13)12-5-3-2-4-6-12/h2-10H,1H3/b11-9+
InChIKey: KANGHGOOGHOANR-PKNBQFBNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=CC=O)c1sc(cc1)c2ccccc2
OpenEye OEToolkits 3.1.0.0CC(=CC=O)c1ccc(s1)c2ccccc2
OpenEye OEToolkits 3.1.0.0C/C(=C\C=O)/c1ccc(s1)c2ccccc2
CACTVS 3.385C\C(=C/C=O)c1sc(cc1)c2ccccc2
ACDLabs 14.52C/C(=C\C=O)c1ccc(s1)c1ccccc1
Name:(2E)-3-(5-phenylthiophen-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).