BioLiP

PDB

BioLiP

PDB CCD ID:

3SH

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N2 O2 S

InChI:

InChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)

InChIKey:

CVZNJBZNWNMDTG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
ACDLabs 12.01	c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3

Name:

ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

ChEMBL:

CHEMBL3410596

ZINC:

ZINC000263620331

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).