BioLiP

PDB

BioLiP

PDB CCD ID:

A1B45

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O2 S2

InChI:

InChI=1S/C11H14N2O2S2/c1-16-9-6-17-5-7(9)2-10(14)13-3-8(4-13)11(12)15/h5-6,8H,2-4H2,1H3,(H2,12,15)

InChIKey:

BRDCNNNQSVGRBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1cscc1CC(=O)N2CC(C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1cscc1CC(=O)N2CC(C2)C(=O)N
ACDLabs 14.52	CSc1cscc1CC(=O)N1CC(C1)C(N)=O

Name:

1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}azetidine-3-carboxamide

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).