BioLiP

PDB

BioLiP

PDB CCD ID:

PXK

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 S

InChI:

InChI=1S/C12H14N2S/c1-12(2,3)6-4-5-9-7-13-11-10(9)15-8-14-11/h7-8,13H,5H2,1-3H3

InChIKey:

JBYBLGDRQOCKRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C#CCc1c[nH]c2c1scn2
CACTVS 3.385	CC(C)(C)C#CCc1c[nH]c2ncsc12

Name:

6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole

ZINC:

ZINC000144336186

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).