BioLiP

PDB

BioLiP

PDB CCD ID:

WD8

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O3 S

InChI:

InChI=1S/C11H15NO3S/c1-8(2)12(6-10(13)15-3)11(14)9-4-5-16-7-9/h4-5,7-8H,6H2,1-3H3

InChIKey:

AEHZWZVCFANNEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N(CC(=O)OC)C(C)C)c1ccsc1
CACTVS 3.385	COC(=O)CN(C(C)C)C(=O)c1cscc1
OpenEye OEToolkits 2.0.7	CC(C)N(CC(=O)OC)C(=O)c1ccsc1

Name:

methyl N-(propan-2-yl)-N-(thiophene-3-carbonyl)glycinate

ZINC:

ZINC000047951765

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).