BioLiP

PDB

BioLiP

PDB CCD ID:

KS0

Number of entries in BioLiP:

Chemical formula:

C14 H19 F N2 O

InChI:

InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3

InChIKey:

DFWHOCVEAQNIBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F
CACTVS 3.385	CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2
ACDLabs 12.01	CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1

Name:

1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one

ChEMBL:

CHEMBL4204455

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).