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BioLiP

PDB CCD ID: J67
Number of entries in BioLiP: 1
Chemical formula: C25 H19 F N2 O4
InChI: InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-
InChIKey: DDHASJXGNUWZTM-ZLEWNXFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(\C=C\c5ccccc5)c14
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F
CACTVS 3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(C=Cc5ccccc5)c14
ACDLabs 10.04O=C3C(=N\O)/c2c(\C=C\c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F
Name:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
ChEMBL: CHEMBL561540
DrugBank: DB08010
ZINC: ZINC000039261472
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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