BioLiP

PDB

BioLiP

PDB CCD ID:

BDE

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br2 N3 O3

InChI:

InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+

InChIKey:

PYVJEAZDEZTGIS-UBKPWBPPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br
OpenEye OEToolkits 1.5.0	c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
ACDLabs 10.04	O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2
OpenEye OEToolkits 1.5.0	c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
CACTVS 3.341	Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br

Name:

N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

ChEMBL:

CHEMBL514988

DrugBank:

DB07445

ZINC:

ZINC000000711748

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).