BioLiP

PDB

BioLiP

PDB CCD ID:

T8M

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O S

InChI:

InChI=1S/C11H16N2OS/c1-10(14)13-6-4-12(5-7-13)9-11-3-2-8-15-11/h2-3,8H,4-7,9H2,1H3

InChIKey:

PEHVQKQLQOREKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)Cc2cccs2
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2sccc2
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)Cc2cccs2

Name:

1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

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).