BioLiP

PDB

BioLiP

PDB CCD ID:

ZFP

Number of entries in BioLiP:

Chemical formula:

C17 H19 N S

InChI:

InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+

InChIKey:

UJDWZSVKXHLFTM-QLKAYGNNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C/C=C(\C)/c1ccc(s1)c2ccc(cc2)N3CCC3
CACTVS 3.385	CC=C(C)c1sc(cc1)c2ccc(cc2)N3CCC3
OpenEye OEToolkits 2.0.7	CC=C(C)c1ccc(s1)c2ccc(cc2)N3CCC3
CACTVS 3.385	C/C=C(C)/c1sc(cc1)c2ccc(cc2)N3CCC3
ACDLabs 12.01	C/C(=C\C)c1ccc(s1)c1ccc(cc1)N1CCC1

Name:

1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine

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).