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BioLiP

PDB CCD ID: K05
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N2 O4
InChI: InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
InChIKey: TVOPERZEGKBKAY-RGVLZGJSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc2ccccc2c1C=NNC(=O)c3ccc(O)c(O)c3
CACTVS 3.341COc1ccc2ccccc2c1/C=N/NC(=O)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0COc1ccc2ccccc2c1C=NNC(=O)c3ccc(c(c3)O)O
OpenEye OEToolkits 1.5.0COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(c3)O)O
ACDLabs 10.04O=C(c1cc(O)c(O)cc1)N/N=C/c3c2ccccc2ccc3OC
Name:(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE
ChEMBL: CHEMBL1233795
DrugBank: DB08034
ZINC: ZINC000000074303
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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