BioLiP

PDB

BioLiP

PDB CCD ID:

J64

Number of entries in BioLiP:

Chemical formula:

C7 H8 Cl N O S

InChI:

InChI=1S/C7H8ClNOS/c1-5(10)9-4-6-2-3-7(8)11-6/h2-3H,4H2,1H3,(H,9,10)

InChIKey:

SYBYQBLOZYRNQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)NCc1ccc(s1)Cl
ACDLabs 12.01	N(Cc1ccc(Cl)s1)C(C)=O
CACTVS 3.385	CC(=O)NCc1sc(Cl)cc1

Name:

N-[(5-chlorothiophen-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).