BioLiP

PDB

BioLiP

PDB CCD ID:

2HV

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2 S

InChI:

InChI=1S/C17H20N4O2S/c1-12(22)18-17-20-14(11-24-17)16(23)19-13-7-3-4-8-15(13)21-9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,23)(H,18,20,22)

InChIKey:

XPDNPGNUQDMFOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3
CACTVS 3.385	CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
ACDLabs 12.01	O=C(Nc3nc(C(=O)Nc2ccccc2N1CCCCC1)cs3)C

Name:

2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

ChEMBL:

CHEMBL3103881

ZINC:

ZINC000031780962

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).