BioLiP

PDB

BioLiP

PDB CCD ID:

ZW5

Number of entries in BioLiP:

Chemical formula:

C12 H17 F N2 O

InChI:

InChI=1S/C12H17FN2O/c1-16-12-3-2-10(8-11(12)13)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3

InChIKey:

DOHKJEHZIZZYLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CN2CCNCC2)cc1F
ACDLabs 12.01	COc1ccc(cc1F)CN1CCNCC1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1F)CN2CCNCC2

Name:

1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

ZINC:

ZINC000019230012

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).