BioLiP

PDB

BioLiP

PDB CCD ID:

A1CV7

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O S

InChI:

InChI=1S/C11H16N2OS/c1-9(14)10-3-4-11(15-10)13-7-5-12(2)6-8-13/h3-4H,5-8H2,1-2H3

InChIKey:

BLQHZDIATBOGFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2sc(cc2)C(C)=O
ACDLabs 14.52	CC(=O)c1ccc(s1)N1CCN(C)CC1
OpenEye OEToolkits 3.1.0.0	CC(=O)c1ccc(s1)N2CCN(CC2)C

Name:

1-[5-(4-methylpiperazin-1-yl)thiophen-2-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).