BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOE

Number of entries in BioLiP:

Chemical formula:

C15 H21 F3 N2 O2

InChI:

InChI=1S/C15H21F3N2O2/c16-15(17,18)11-2-1-3-14(8-11)22-10-13(21)9-20-6-4-12(19)5-7-20/h1-3,8,12-13,21H,4-7,9-10,19H2/t13-/m1/s1

InChIKey:

ADGXNJWEGDDFPZ-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(CN2CCC(CC2)N)O)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC[C@@H](CN2CCC(CC2)N)O)C(F)(F)F
CACTVS 3.385	NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(F)(F)F
ACDLabs 12.01	OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)(F)F
CACTVS 3.385	NC1CCN(CC1)C[CH](O)COc2cccc(c2)C(F)(F)F

Name:

(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

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).