BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9U

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O

InChI:

InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)

InChIKey:

XFEFCFAFNZDPDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1C)N
CACTVS 3.385	CCC(=O)Nc1cccc(N)c1C

Name:

~{N}-(3-azanyl-2-methyl-phenyl)propanamide;
N-(3-amino-2-methylphenyl)propanamide

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).