BioLiP

PDB

BioLiP

PDB CCD ID:

3BE

Number of entries in BioLiP:

Chemical formula:

C14 H9 Br3 N2 O3

InChI:

InChI=1S/C14H9Br3N2O3/c15-9-3-1-2-7(4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+

InChIKey:

VOWXAXNVAGLOGM-NGYBGAFCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1c(Br)cc(C=NNC(=O)c2cccc(Br)c2)c(O)c1Br
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Br)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Br)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
ACDLabs 10.04	Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2cccc(Br)c2
CACTVS 3.341	Oc1c(Br)cc(/C=N/NC(=O)c2cccc(Br)c2)c(O)c1Br

Name:

3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

ChEMBL:

CHEMBL522157

DrugBank:

DB07044

ZINC:

ZINC000009668311

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).