BioLiP

PDB

BioLiP

PDB CCD ID:

6OZ

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 S

InChI:

InChI=1S/C17H19N3S/c1-11-16(21-12(2)18-11)14-10-15(20-19-14)17(3,4)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,19,20)

InChIKey:

FAEGQXWWILYIST-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
OpenEye OEToolkits 2.0.4	Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3
ACDLabs 12.01	c1(ccccc1)C(c2nnc(c2)c3c(C)nc(C)s3)(C)C

Name:

2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole

ChEMBL:

CHEMBL4793611

ZINC:

ZINC000584904693

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).