BioLiP

PDB

BioLiP

PDB CCD ID:

A1IU2

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O3

InChI:

InChI=1S/C13H15N5O3/c1-9-8-11(18-21-9)17-13(20)15-7-4-12(19)16-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,14,16,19)(H2,15,17,18,20)

InChIKey:

CHTQBKADVVXGAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(NC(=O)NCCC(=O)Nc2ccncc2)c1
OpenEye OEToolkits 2.0.7	Cc1cc(no1)NC(=O)NCCC(=O)Nc2ccncc2

Name:

3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-~{N}-pyridin-4-yl-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).