BioLiP

PDB

BioLiP

PDB CCD ID:

56E

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O3 S

InChI:

InChI=1S/C10H13NO3S/c1-3-14-9(12)5-11-10(13)8-4-7(2)15-6-8/h4,6H,3,5H2,1-2H3,(H,11,13)

InChIKey:

PMDIXZXNNWYFNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(c1csc(c1)C)(=O)NCC(=O)OCC
OpenEye OEToolkits 1.9.2	CCOC(=O)CNC(=O)c1cc(sc1)C
CACTVS 3.385	CCOC(=O)CNC(=O)c1csc(C)c1

Name:

ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate

ZINC:

ZINC000004802037

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).