BioLiP

PDB

BioLiP

PDB CCD ID:

69Y

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N2 O2

InChI:

InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2

InChIKey:

IBVDSAFESRHIBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
OpenEye OEToolkits 2.0.4	c1ccc(cc1)C2=NOC3(C2)CCN(CC3)C(=O)CCC(F)(F)F
CACTVS 3.385	FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3

Name:

4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one

ChEMBL:

CHEMBL5204956

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).