BioLiP

PDB

BioLiP

PDB CCD ID:

A21

Number of entries in BioLiP:

Chemical formula:

C13 H12 F4 N2 O S

InChI:

InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

InChIKey:

KNHNFKZUNFPPQE-MADCSZMMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
ACDLabs 10.04	O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
CACTVS 3.341	C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
OpenEye OEToolkits 1.5.0	CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F
OpenEye OEToolkits 1.5.0	C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F

Name:

(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

ChEMBL:

CHEMBL218006

DrugBank:

DB07310

ZINC:

ZINC000014953779

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).