BioLiP

PDB

BioLiP

PDB CCD ID:

8RS

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

InChIKey:

YFBOBXSXWBMZCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(C(C)=O)CCN(CC1)c2ccccc2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CC(=O)N1CCN(CC1)c2ccccc2

Name:

1-(4-phenylpiperazin-1-yl)ethan-1-one

ZINC:

ZINC000000030084

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).