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BioLiP

PDB CCD ID: 4BE
Number of entries in BioLiP: 3
Chemical formula: C14 H9 Br3 N2 O3
InChI: InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)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: HKNUDJDAVYPTGD-NGYBGAFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2ccc(Br)cc2)c(O)c1Br
ACDLabs 10.04Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Br)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Br
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Br
CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Br)cc2)c(O)c1Br
Name:4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
ChEMBL: CHEMBL474857
DrugBank: DB07098
ZINC: ZINC000040900664
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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