BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJ8

Number of entries in BioLiP:

Chemical formula:

C11 H13 F N2 O

InChI:

InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2

InChIKey:

KXFXHXPKGLLUGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(c1)C(=O)N2CCNCC2
ACDLabs 12.01	O=C(c1cccc(F)c1)N1CCNCC1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)C(=O)N2CCNCC2

Name:

(3-fluorophenyl)(piperazin-1-yl)methanone

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).