BioLiP

PDB

BioLiP

PDB CCD ID:

U3L

Number of entries in BioLiP:

Chemical formula:

C8 H8 Br N3 O2

InChI:

InChI=1S/C8H8BrN3O2/c9-5-3-4(13)7(14)6(12-5)8-10-1-2-11-8/h3,14H,1-2H2,(H,10,11)(H,12,13)

InChIKey:

UCBYETGFPVQHHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1=C(NC(Br)=CC1=O)C1=NCCN1
OpenEye OEToolkits 2.0.7	C1CN=C(N1)C2=C(C(=O)C=C(N2)Br)O
CACTVS 3.385	OC1=C(NC(=CC1=O)Br)C2=NCCN2

Name:

(2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one

ChEMBL:

CHEMBL5286729

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).