BioLiP

PDB

BioLiP

PDB CCD ID:

T47

Number of entries in BioLiP:

Chemical formula:

C13 H17 Cl N2 O

InChI:

InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3

InChIKey:

OACABXAYQRNFDV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl
ACDLabs 12.01	N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2cccc(Cl)c2

Name:

1-{4-[(3-chlorophenyl)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).