BioLiP

PDB

BioLiP

PDB CCD ID:

T6Y

Number of entries in BioLiP:

Chemical formula:

C11 H15 Cl N2 O S

InChI:

InChI=1S/C11H15ClN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3

InChIKey:

KIKCPJKIAGFHCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Cl
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2sc(Cl)cc2
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)Cc2ccc(s2)Cl

Name:

1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ZINC:

ZINC000045291477

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).