BioLiP

PDB

BioLiP

PDB CCD ID:

W6R

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O S

InChI:

InChI=1S/C9H13NOS/c1-2-4-9(11)10-7-8-5-3-6-12-8/h3,5-6H,2,4,7H2,1H3,(H,10,11)

InChIKey:

GQINGVFITOTQOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC(=O)NCc1sccc1
OpenEye OEToolkits 2.0.7	CCCC(=O)NCc1cccs1
ACDLabs 12.01	O=C(NCc1cccs1)CCC

Name:

N-[(thiophen-2-yl)methyl]butanamide

ZINC:

ZINC000006039190

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).