BioLiP

PDB

BioLiP

PDB CCD ID:

30Y

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl F3 N3 O S

InChI:

InChI=1S/C17H11ClF3N3OS/c18-13-6-1-2-7-14(13)24-16(26)12(9-22)15(25)23-11-5-3-4-10(8-11)17(19,20)21/h1-8,12H,(H,23,25)(H,24,26)/t12-/m1/s1

InChIKey:

JBTPUMQIJZGWRT-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cccc(NC(=O)[C@@H](C#N)C(=S)Nc2ccccc2Cl)c1
CACTVS 3.385	FC(F)(F)c1cccc(NC(=O)[CH](C#N)C(=S)Nc2ccccc2Cl)c1
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)NC(=S)C(C#N)C(=O)Nc2cccc(c2)C(F)(F)F)Cl
ACDLabs 12.01	Clc2ccccc2NC(=S)C(C#N)C(=O)Nc1cc(ccc1)C(F)(F)F
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)NC(=S)[C@H](C#N)C(=O)Nc2cccc(c2)C(F)(F)F)Cl

Name:

(2R)-3-[(2-chlorophenyl)amino]-2-cyano-3-thioxo-N-[3-(trifluoromethyl)phenyl]propanamide

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).