BioLiP

PDB

BioLiP

PDB CCD ID:

4BB

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br2 N2 O3

InChI:

InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+

InChIKey:

FVJUELRQTOWYRY-ZVBGSRNCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
CACTVS 3.341	CC(C)(C)c1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O
CACTVS 3.341	CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(Br)c(O)c(Br)c2O
ACDLabs 10.04	Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br

Name:

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

ChEMBL:

CHEMBL492320

DrugBank:

DB07097

ZINC:

ZINC000040952223

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).