BioLiP

PDB

BioLiP

PDB CCD ID:

J5A

Number of entries in BioLiP:

Chemical formula:

C7 H8 Br N O S

InChI:

InChI=1S/C7H8BrNOS/c1-5(10)9-3-7-2-6(8)4-11-7/h2,4H,3H2,1H3,(H,9,10)

InChIKey:

GPLBTWBXJXXSBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 OpenEye OEToolkits 2.0.6	CC(=O)NCc1cc(cs1)Br
CACTVS 3.385	CC(=O)NCc1scc(Br)c1

Name:

N-[(4-bromothiophen-2-yl)methyl]acetamide

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).