BioLiP

PDB

BioLiP

PDB CCD ID:

T8J

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O2 S

InChI:

InChI=1S/C11H14N2O2S/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3

InChIKey:

VSORHSQQVYIMDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)C(=O)c2cccs2
CACTVS 3.385	CC(=O)N1CCN(CC1)C(=O)c2sccc2
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)C(c2cccs2)=O

Name:

1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

ZINC:

ZINC000041245459

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).