BioLiP

PDB

BioLiP

PDB CCD ID:

WCY

Number of entries in BioLiP:

Chemical formula:

C21 H16 F6 N4 O S2

InChI:

InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m0/s1

InChIKey:

NKTPIWMJHDVAPY-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3
CACTVS 3.385	C[CH](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3
CACTVS 3.385	C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01	c3nc(C(Nc2ccc(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)cc2)=O)cs3

Name:

N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide

ChEMBL:

CHEMBL323669

ZINC:

ZINC000027077513

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).