BioLiP

PDB

BioLiP

PDB CCD ID:

ZFG

Number of entries in BioLiP:

Chemical formula:

C16 H19 N S

InChI:

InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+

InChIKey:

AMMZMSCAYJQWSM-LFYBBSHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C\C=C(/C)c1sc(cc1)c2ccc(cc2)N(C)C
OpenEye OEToolkits 2.0.7	CC=C(C)c1ccc(s1)c2ccc(cc2)N(C)C
OpenEye OEToolkits 2.0.7	C/C=C(\C)/c1ccc(s1)c2ccc(cc2)N(C)C
ACDLabs 12.01	C/C(=C\C)c1ccc(s1)c1ccc(cc1)N(C)C
CACTVS 3.385	CC=C(C)c1sc(cc1)c2ccc(cc2)N(C)C

Name:

4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline

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).