BioLiP

PDB

BioLiP

PDB CCD ID:

K3U

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 O2 S

InChI:

InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1

InChIKey:

CADIQQIULRUWPM-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
ACDLabs 12.01	O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385	FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385	FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2

Name:

S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate

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).