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BioLiP

PDB CCD ID: S69
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N2 O4
InChI: InChI=1S/C17H18N2O4/c1-11-6-13(20)9-16(21)15(11)10-18-19-17(22)8-12-4-3-5-14(7-12)23-2/h3-7,9-10,20-21H,8H2,1-2H3,(H,19,22)/b18-10+
InChIKey: BVOFXQXPHVPLFB-VCHYOVAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O
CACTVS 3.370COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1
CACTVS 3.370COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1
ACDLabs 12.01O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2
Name:N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
ZINC: ZINC000095921077
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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