BioLiP

PDB

BioLiP

PDB CCD ID:

6DL

Number of entries in BioLiP:

Chemical formula:

C14 H9 Br F N3 O3

InChI:

InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)

InChIKey:

WTHWBOWCSOCLLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F
CACTVS 3.385	Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F

Name:

5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

ChEMBL:

CHEMBL3898029

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).