BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5F

Number of entries in BioLiP:

Chemical formula:

C17 H21 F3 N2 O2

InChI:

InChI=1S/C17H21F3N2O2/c1-3-15(23)22-9-8-21(11-12(22)2)16(24)10-13-4-6-14(7-5-13)17(18,19)20/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1

InChIKey:

BIKYEXUTFXMVAZ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(CC1C)C(=O)Cc2ccc(cc2)C(F)(F)F
CACTVS 3.385	CCC(=O)N1CCN(C[CH]1C)C(=O)Cc2ccc(cc2)C(F)(F)F
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(C[C@H]1C)C(=O)Cc2ccc(cc2)C(F)(F)F

Name:

1-[(2~{R})-2-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

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).