BioLiP

PDB

BioLiP

PDB CCD ID:

G5Z

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O2 S

InChI:

InChI=1S/C13H14N4O2S/c1-7(14)12(19)17-13-16-10(8(2)18)11(20-13)9-4-3-5-15-6-9/h3-7H,14H2,1-2H3,(H,16,17,19)/t7-/m1/s1

InChIKey:

KLVIQLBTZDKJSI-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)N
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)N
CACTVS 3.385	C[CH](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O

Name:

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

ChEMBL:

CHEMBL4645614

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).