BioLiP

PDB

BioLiP

PDB CCD ID:

E3B

Number of entries in BioLiP:

Chemical formula:

C21 H23 F2 N O2

InChI:

InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3

InChIKey:

SEPRJZNGZUHEJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C

Name:

1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone

ChEMBL:

CHEMBL4214796

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).