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BioLiP

PDB CCD ID: J72
Number of entries in BioLiP: 1
Chemical formula: C17 H12 F2 N2 O4
InChI: InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+
InChIKey: DXIHOIDYHQSQKJ-HMMYKYKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C(=NO)C(=O)N2Cc3cc(cc4c3OCOC4)F
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)/C(=N\O)/C(=O)N2Cc3cc(cc4c3OCOC4)F
CACTVS 3.341O/N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14
ACDLabs 10.04Fc1cc\2c(cc1)N(C(=O)C/2=N\O)Cc4cc(F)cc3c4OCOC3
CACTVS 3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14
Name:(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
DrugBank: DB08011
ZINC: ZINC000100036232
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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