BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKW

Number of entries in BioLiP:

Chemical formula:

C15 H14 O2 S

InChI:

InChI=1S/C15H14O2S/c1-11(9-10-16)14-7-8-15(18-14)12-3-5-13(17-2)6-4-12/h3-10H,1-2H3/b11-9+

InChIKey:

KAMTWDJTZDCGFP-PKNBQFBNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2sc(cc2)\C(C)=C\C=O
ACDLabs 14.52	C/C(=C\C=O)c1ccc(s1)c1ccc(OC)cc1
CACTVS 3.385	COc1ccc(cc1)c2sc(cc2)C(C)=CC=O
OpenEye OEToolkits 3.1.0.0	CC(=CC=O)c1ccc(s1)c2ccc(cc2)OC
OpenEye OEToolkits 3.1.0.0	C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)OC

Name:

(2E)-3-[5-(4-methoxyphenyl)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).