BioLiP

PDB

BioLiP

PDB CCD ID:

S8G

Number of entries in BioLiP:

Chemical formula:

C9 H15 F3 N2 O

InChI:

InChI=1S/C9H15F3N2O/c10-9(11,12)4-3-8(15)14-5-1-2-7(13)6-14/h7H,1-6,13H2/t7-/m1/s1

InChIKey:

GPYQCFFYXYYNET-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F
CACTVS 3.385	N[CH]1CCCN(C1)C(=O)CCC(F)(F)F
OpenEye OEToolkits 2.0.6	C1CC(CN(C1)C(=O)CCC(F)(F)F)N
OpenEye OEToolkits 2.0.6	C1C[C@H](CN(C1)C(=O)CCC(F)(F)F)N

Name:

1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one

ZINC:

ZINC000084124191

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).