BioLiP

PDB

BioLiP

PDB CCD ID:

U3U

Number of entries in BioLiP:

Chemical formula:

C7 H7 Br N2 O4

InChI:

InChI=1S/C7H7BrN2O4/c1-14-10-7(13)5-6(12)3(11)2-4(8)9-5/h2,12H,1H3,(H,9,11)(H,10,13)

InChIKey:

XEEQPDARENFLGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CONC(=O)C1=C(O)C(=O)C=C(Br)N1
OpenEye OEToolkits 2.0.7	CONC(=O)C1=C(C(=O)C=C(N1)Br)O
ACDLabs 12.01	OC1=C(NC(Br)=CC1=O)C(=O)NOC

Name:

6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

ChEMBL:

CHEMBL5291486

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).