BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKV

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O S

InChI:

InChI=1S/C17H17NOS/c1-13(9-12-19)16-7-8-17(20-16)14-3-5-15(6-4-14)18-10-2-11-18/h3-9,12H,2,10-11H2,1H3/b13-9+

InChIKey:

LCFKQKBRSZNNCT-UKTHLTGXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C\C(=C/C=O)c1sc(cc1)c2ccc(cc2)N3CCC3
CACTVS 3.385	CC(=CC=O)c1sc(cc1)c2ccc(cc2)N3CCC3
OpenEye OEToolkits 3.1.0.0	C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)N3CCC3
ACDLabs 14.52	C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N1CCC1
OpenEye OEToolkits 3.1.0.0	CC(=CC=O)c1ccc(s1)c2ccc(cc2)N3CCC3

Name:

(2E)-3-{5-[4-(azetidin-1-yl)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).