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BioLiP

PDB CCD ID: K7G
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl)N2
CACTVS 3.385Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3ccccc3
ACDLabs 12.01c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=CS2)c3ccccc3)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2=CS/C(=C(/C#N)\C(=O)c3ccccc3Cl)/N2
CACTVS 3.385Clc1ccccc1C(=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, Peter L 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).

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