SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O S

InChI:

InChI=1S/C18H21N5OS/c1-12-5-7-13(8-6-12)23-15(11-14(22-23)18(2,3)4)20-16(24)21-17-19-9-10-25-17/h5-11H,1-4H3,(H2,19,20,21,24)

InChIKey:

YHFISDMDEBLKPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nccs3

Name:

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea;
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2-yl)urea

ChEMBL:

ZINC:

ZINC000066156998

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).