BioLiP

PDB

BioLiP

PDB CCD ID:

R7C

Number of entries in BioLiP:

Chemical formula:

C6 H4 Br N5 O2

InChI:

InChI=1S/C6H4BrN5O2/c7-3-1-2(13)5(14)4(8-3)6-9-11-12-10-6/h1,14H,(H,8,13)(H,9,10,11,12)

InChIKey:

NKFDRBNQGNFXBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=C(NC(=C(C1=O)O)c2[nH]nnn2)Br
ACDLabs 12.01	OC1=C(NC(Br)=CC1=O)c1nnn[NH]1
CACTVS 3.385	OC1=C(NC(=CC1=O)Br)c2[nH]nnn2

Name:

(2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one

ChEMBL:

CHEMBL5278197

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).