BioLiP

PDB

BioLiP

PDB CCD ID:

A1ACJ

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br N4 O6

InChI:

InChI=1S/C17H15BrN4O6/c1-22-15(10-3-2-4-11(18)14(10)27-6-5-23)21-12(13(24)17(22)26)16(25)20-9-7-19-28-8-9/h2-4,7-8,23-24H,5-6H2,1H3,(H,20,25)

InChIKey:

HNZOETDJOULZPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)Nc3conc3)O
OpenEye OEToolkits 2.0.7	CN1C(=NC(=C(C1=O)O)C(=O)Nc2cnoc2)c3cccc(c3OCCO)Br
ACDLabs 12.01	O=C(Nc1conc1)C=1N=C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O

Name:

(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

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).