BioLiP

PDB

BioLiP

PDB CCD ID:

25Z

Number of entries in BioLiP:

Chemical formula:

C17 H12 F3 N3 O S

InChI:

InChI=1S/C17H12F3N3OS/c18-17(19,20)11-6-4-5-10(9-11)13(24)14-15(21)23-16(25-14)22-12-7-2-1-3-8-12/h1-9H,21H2,(H,22,23)

InChIKey:

DMSXJUBZGKCYAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)(F)F)N
CACTVS 3.370	Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccccc3

Name:

[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone

ChEMBL:

CHEMBL2377836

ZINC:

ZINC000095920875

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).