BioLiP

PDB

BioLiP

PDB CCD ID:

SZE

Number of entries in BioLiP:

Chemical formula:

C10 H12 F N3 O

InChI:

InChI=1S/C10H12FN3O/c1-13-5-6-14(7-9(13)15)10-8(11)3-2-4-12-10/h2-4H,5-7H2,1H3

InChIKey:

LOFSFVFRUNIULW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1=O)c2c(cccn2)F
CACTVS 3.385	CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7	CN1CC[N@](CC1=O)c2c(cccn2)F

Name:

4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one

ZINC:

ZINC000267774015

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).