BioLiP

PDB

BioLiP

PDB CCD ID:

G6E

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O2 S

InChI:

InChI=1S/C13H15N5O2S/c1-6(14)12(20)18-13-17-10(7(2)19)11(21-13)8-3-9(15)5-16-4-8/h3-6H,14-15H2,1-2H3,(H,17,18,20)/t6-/m1/s1

InChIKey:

DVUMUHRRODTQIU-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)N
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)N
CACTVS 3.385	C[C@@H](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O

Name:

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

ChEMBL:

CHEMBL4640214

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).