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BioLiP

PDB CCD ID: 2BE
Number of entries in BioLiP: 4
Chemical formula: C14 H9 Br2 Cl N2 O3
InChI: InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
InChIKey: ZDMUFSJTENTNDA-NGYBGAFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Cl
ACDLabs 10.04Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Cl)cc2
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2ccc(Cl)cc2)c(O)c1Br
CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br
Name:4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
ChEMBL: CHEMBL474024
DrugBank: DB06950
ZINC: ZINC000040913559
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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