Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

J67

Summary
Name:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
Formula:C25 H19 F N2 O4
Formal charge:0
Formula weight:430.428 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
OpenEye OEToolkits1.5.0(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-[(E)-2-phenylethenyl]indol-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3C(=N\O)/c2c(\C=C\c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
SMILES_CANONICALCACTVS3.341O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(\C=C\c5ccccc5)c14
SMILESCACTVS3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(C=Cc5ccccc5)c14
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)\C=C\c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F
InChIInChI1.03InChI=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-
InChIKeyInChI1.03DDHASJXGNUWZTM-ZLEWNXFRSA-N

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon