BioLiP

PDB

BioLiP

PDB CCD ID:

G6W

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5 O2 S

InChI:

InChI=1S/C14H17N5O2S/c1-7(20)10-11(8-4-9(15)6-17-5-8)22-13(18-10)19-12(21)14(2,3)16/h4-6H,15-16H2,1-3H3,(H,18,19,21)

InChIKey:

FSRJGJACTVPIED-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1c(sc(n1)NC(=O)C(C)(C)N)c2cc(cnc2)N
CACTVS 3.385	CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(N)c2

Name:

2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide

ChEMBL:

CHEMBL4640849

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).