BioLiP

PDB

BioLiP

PDB CCD ID:

221

Number of entries in BioLiP:

Chemical formula:

C12 H9 F6 N3 O S

InChI:

InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1

InChIKey:

ZTUMRSFHUOBXAC-LHIURRSHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=O)[C@@H](C#N)[C@@H](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
ACDLabs 10.04	N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1c(cc(cc1C(F)(F)F)NC(C(C#N)C(=O)N)S)C(F)(F)F
CACTVS 3.341	NC(=O)[CH](C#N)[CH](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Name:

(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE

DrugBank:

DB06913

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).