BioLiP

PDB

BioLiP

PDB CCD ID:

ZLE

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O

InChI:

InChI=1S/C14H15N3O/c1-2-14(18)17-12-5-3-4-10(8-12)11-6-7-16-13(15)9-11/h3-9H,2H2,1H3,(H2,15,16)(H,17,18)

InChIKey:

KMUHVBPNEFKYMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1)c2ccnc(c2)N
CACTVS 3.385	CCC(=O)Nc1cccc(c1)c2ccnc(N)c2

Name:

~{N}-[3-(2-azanylpyridin-4-yl)phenyl]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).