BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZQ

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O S

InChI:

InChI=1S/C11H18N2OS/c1-6(2)11(14)13-8(4)10-7(3)12-9(5)15-10/h6,8H,1-5H3,(H,13,14)

InChIKey:

ZECWVBZTKUPZEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(sc(n1)C)C(C)NC(=O)C(C)C
ACDLabs 14.52	Cc1nc(C)sc1C(C)NC(=O)C(C)C
CACTVS 3.385	CC(C)C(=O)N[CH](C)c1sc(C)nc1C
CACTVS 3.385	CC(C)C(=O)N[C@@H](C)c1sc(C)nc1C
OpenEye OEToolkits 3.1.0.0	Cc1c(sc(n1)C)[C@H](C)NC(=O)C(C)C

Name:

N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide

ChEMBL:

CHEMBL4932137

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).