BioLiP

PDB

BioLiP

PDB CCD ID:

APF

Number of entries in BioLiP:

Chemical formula:

C12 H12 F3 N O2

InChI:

InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

InChIKey:

JTIIYPHJIDENCW-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F
ACDLabs 10.04	FC(F)(F)C(=O)C(NC(=O)C)Cc1ccccc1
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0	CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F

Name:

1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

DrugBank:

DB07380

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).