BioLiP

PDB

BioLiP

PDB CCD ID:

Y0U

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O S

InChI:

InChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3

InChIKey:

IVDFKPMUDCRTNH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCC3
CACTVS 3.385	CC(C)(C)c1ccc(cc1)C=C2SC(=NC2=O)N3CCCC3
CACTVS 3.385	CC(C)(C)c1ccc(cc1)/C=C/2SC(=NC/2=O)N3CCCC3
ACDLabs 12.01	CC(C)(C)c1ccc(cc1)/C=C1\SC(=NC1=O)N1CCCC1
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)/C=C\2/C(=O)N=C(S2)N3CCCC3

Name:

(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one

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).