BioLiP

PDB

BioLiP

PDB CCD ID:

JRM

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O3 S

InChI:

InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChIKey:

RUJYJZHKENFJPK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2
ACDLabs 12.01	n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
OpenEye OEToolkits 2.0.7	CCC(=O)N(CC(=O)OC)c1nc(cs1)c2ccccc2

Name:

methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate

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).