BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHH

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N2 O2

InChI:

InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1

InChIKey:

GEYDMBNDOVPFJL-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3CC3
CACTVS 3.385	C[C@@H](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3
CACTVS 3.385	C[CH](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3
OpenEye OEToolkits 2.0.7	CC(c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3CC3
ACDLabs 12.01	FC(F)(F)COc1cnc(cc1)C(C)NC(=O)Cc1ccc(cc1)C1CC1

Name:

2-(4-cyclopropylphenyl)-N-{(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide

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).