BioLiP

PDB

BioLiP

PDB CCD ID:

8U1

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2

InChI:

InChI=1S/C10H13NO2/c1-8(12)11-7-9-3-5-10(13-2)6-4-9/h3-6H,7H2,1-2H3,(H,11,12)

InChIKey:

VGCSNHYGZYURJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNC(C)=O)cc1
OpenEye OEToolkits 2.0.6	CC(=O)NCc1ccc(cc1)OC
ACDLabs 12.01	N(C(C)=O)Cc1ccc(cc1)OC

Name:

N-[(4-methoxyphenyl)methyl]acetamide

ZINC:

ZINC000000060681

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).