BioLiP

PDB

BioLiP

PDB CCD ID:

G6B

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2 S

InChI:

InChI=1S/C14H16N4O2S/c1-7(15)13(20)18-14-17-11(8(2)19)12(21-14)9-4-3-5-10(16)6-9/h3-7H,15-16H2,1-2H3,(H,17,18,20)/t7-/m1/s1

InChIKey:

NZFSZJLKZIHQBY-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)N)C(=O)C)N
CACTVS 3.385	C[CH](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1)C(C)=O
CACTVS 3.385	C[C@@H](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cccc(c2)N)C(=O)C)N

Name:

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

ChEMBL:

CHEMBL4635290

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).