SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C12 H14 F6 N2 O2

InChI:

InChI=1S/C12H14F6N2O2/c13-11(14,15)2-1-9(21)20-5-3-10(4-6-20)7-8(19-22-10)12(16,17)18/h1-7H2

InChIKey:

ZEAVKHMQTZBUND-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CN(CCC12CC(=NO2)C(F)(F)F)C(=O)CCC(F)(F)F
CACTVS 3.385	FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C(F)(F)F

Name:

4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

ChEMBL:

DrugBank:

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).