BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGU

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N3 O2

InChI:

InChI=1S/C16H14BrN3O2/c1-11(12-5-3-2-4-6-12)19-10-15(21)20(16(19)22)14-7-13(17)8-18-9-14/h2-9,11H,10H2,1H3/t11-/m1/s1

InChIKey:

QPEUGNNQMPQVEX-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)N2CC(=O)N(C2=O)c3cc(cnc3)Br
CACTVS 3.385	C[C@@H](N1CC(=O)N(C1=O)c2cncc(Br)c2)c3ccccc3
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1)N2CC(=O)N(C2=O)c3cc(cnc3)Br
CACTVS 3.385	C[CH](N1CC(=O)N(C1=O)c2cncc(Br)c2)c3ccccc3

Name:

3-(5-bromanylpyridin-3-yl)-1-[(1~{R})-1-phenylethyl]imidazolidine-2,4-dione

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).