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BioLiP

PDB CCD ID: J88
Number of entries in BioLiP: 1
Chemical formula: C23 H17 F N2 O4
InChI: InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
InChIKey: SZYREAUDQRVVLV-DAFNUICNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14
ACDLabs 10.04O=C3C(=N\O)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
CACTVS 3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F
Name:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
ChEMBL: CHEMBL549385
DrugBank: DB08015
ZINC: ZINC000039262491
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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