BioLiP

PDB

BioLiP

PDB CCD ID:

A1IHO

Number of entries in BioLiP:

Chemical formula:

C21 H21 F5 N4 O2

InChI:

InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2

InChIKey:

AQDBIXQGLAUSIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F

Name:

1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

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).