BioLiP

PDB

BioLiP

PDB CCD ID:

QWH

Number of entries in BioLiP:

Chemical formula:

C10 H13 Br N2 O

InChI:

InChI=1S/C10H13BrN2O/c1-4-9(14)13-8-5-6(2)12-7(3)10(8)11/h5H,4H2,1-3H3,(H,12,13,14)

InChIKey:

DVHOKCVJBHJLOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(nc(c1Br)C)C
CACTVS 3.385	CCC(=O)Nc1cc(C)nc(C)c1Br

Name:

~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide;
RA399

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).