BioLiP

PDB

BioLiP

PDB CCD ID:

0Z2

Number of entries in BioLiP:

Chemical formula:

C18 H21 F6 N3 O3

InChI:

InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1

InChIKey:

COFHEZKAONGFAP-GWCFXTLKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)NC(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F
CACTVS 3.341	CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.341	CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F
ACDLabs 10.04	O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C

Name:

N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide;
TFLA

ZINC:

ZINC000033360209

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).