BioLiP

PDB

BioLiP

PDB CCD ID:

R8Y

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O3 S

InChI:

InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)

InChIKey:

MURLSDPMXFXJIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN(CCC(=O)O)C(=O)c1cccs1
ACDLabs 12.01	C(CCN(C(c1sccc1)=O)CC)(O)=O
CACTVS 3.385	CCN(CCC(O)=O)C(=O)c1sccc1

Name:

N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine

ZINC:

ZINC000038022904

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).