BioLiP

PDB

BioLiP

PDB CCD ID:

A1JFU

Number of entries in BioLiP:

Chemical formula:

C10 H13 F2 N O

InChI:

InChI=1S/C10H13F2NO/c1-10(2,6-13)14-9-4-7(11)3-8(12)5-9/h3-5H,6,13H2,1-2H3

InChIKey:

JZJWBJNYSITKQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(CN)Oc1cc(cc(c1)F)F
CACTVS 3.385	CC(C)(CN)Oc1cc(F)cc(F)c1

Name:

2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-propan-1-amine

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).