BioLiP

PDB

BioLiP

PDB CCD ID:

A1AEQ

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O S

InChI:

InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+

InChIKey:

LFXNQATVKSUQRE-ZRDIBKRKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C
OpenEye OEToolkits 2.0.7	C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C
CACTVS 3.385	CN(C)c1ccc(cc1)c2sc(cc2)C(C)=CC=O
CACTVS 3.385	CN(C)c1ccc(cc1)c2sc(cc2)\C(C)=C\C=O
OpenEye OEToolkits 2.0.7	CC(=CC=O)c1ccc(s1)c2ccc(cc2)N(C)C

Name:

(2E)-3-{5-[4-(dimethylamino)phenyl]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).