BioLiP

PDB

BioLiP

PDB CCD ID:

K7G

Number of entries in BioLiP:

Chemical formula:

C18 H11 Cl N2 O S

InChI:

InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,21H/b18-14-

InChIKey:

VBXLZVRONLPCMO-JXAWBTAJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl)N2
CACTVS 3.385	Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3ccccc3
ACDLabs 12.01	c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=CS2)c3ccccc3)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2=CS/C(=C(/C#N)\C(=O)c3ccccc3Cl)/N2
CACTVS 3.385	Clc1ccccc1C(=O)C(C#N)=C2NC(=CS2)c3ccccc3

Name:

thiapronil;
(2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile

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).