BioLiP

PDB

BioLiP

PDB CCD ID:

J5J

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O

InChI:

InChI=1S/C10H11NO/c1-8-4-3-5-10(6-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+

InChIKey:

KRUUSEWHYKJFLD-YRNVUSSQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(=O)N=[C@H]c1cc(ccc1)C
OpenEye OEToolkits 2.0.6	Cc1cccc(c1)C=NC(=O)C
OpenEye OEToolkits 2.0.6	Cc1cccc(c1)/C=N/C(=O)C
CACTVS 3.385	CC(=O)N=Cc1cccc(C)c1

Name:

N-[(E)-(3-methylphenyl)methylidene]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).