BioLiP

PDB

BioLiP

PDB CCD ID:

VZ9

Number of entries in BioLiP:

Chemical formula:

C13 H19 F N2 O

InChI:

InChI=1S/C13H19FN2O/c14-13-3-1-12(2-4-13)11-16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11H2

InChIKey:

KCZHNDKCJQKXCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCN1CCN(CC1)Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCN(CC2)CCO)F
ACDLabs 12.01	OCCN1CCN(CC1)Cc1ccc(F)cc1

Name:

2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol

ZINC:

ZINC000019606973

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).