BioLiP

PDB

BioLiP

PDB CCD ID:

Z83

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O3 S

InChI:

InChI=1S/C19H21N5O3S/c1-19(2,3)14-11-15(21-17(27)22-18-20-8-9-28-18)24(23-14)13-6-4-12(5-7-13)10-16(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,20,21,22,27)

InChIKey:

RBPOVRMRESQJOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)(C)c1cc(NC(=O)Nc2sccn2)n(n1)c3ccc(CC(O)=O)cc3
OpenEye OEToolkits 1.7.0	CC(C)(C)c1cc(n(n1)c2ccc(cc2)CC(=O)O)NC(=O)Nc3nccs3

Name:

(4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid;
2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid

ChEMBL:

CHEMBL1738942

ZINC:

ZINC000066156453

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).