data_J72
# 
_chem_comp.id                                    J72 
_chem_comp.name                                  "(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 F2 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-16 
_chem_comp.pdbx_modified_date                    2009-02-20 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        346.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J72 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3G90 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
J72 O1   O1   O 0 1 N N N 17.509 8.208  33.657 -4.301 -2.199 -1.412 O1   J72 1  
J72 N2   N2   N 0 1 N N N 18.015 7.154  32.876 -3.117 -2.669 -0.793 N2   J72 2  
J72 C3   C3   C 0 1 N N N 19.142 7.298  32.241 -2.329 -1.835 -0.178 C3   J72 3  
J72 C4   C4   C 0 1 N N N 19.752 6.256  31.397 -1.056 -2.141 0.523  C4   J72 4  
J72 O5   O5   O 0 1 N N N 19.288 5.152  31.194 -0.544 -3.239 0.633  O5   J72 5  
J72 N6   N6   N 0 1 N N N 20.889 6.747  30.899 -0.570 -0.988 1.014  N6   J72 6  
J72 C7   C7   C 0 1 N N N 21.754 5.994  29.999 0.678  -0.875 1.773  C7   J72 7  
J72 C8   C8   C 0 1 Y N N 22.689 5.115  30.782 1.821  -0.624 0.825  C8   J72 8  
J72 C9   C9   C 0 1 Y N N 22.208 4.177  31.691 2.646  -1.666 0.446  C9   J72 9  
J72 C10  C10  C 0 1 Y N N 23.096 3.371  32.387 3.697  -1.436 -0.425 C10  J72 10 
J72 F11  F11  F 0 1 N N N 22.628 2.455  33.263 4.503  -2.455 -0.795 F11  J72 11 
J72 C12  C12  C 0 1 Y N N 24.462 3.503  32.187 3.923  -0.162 -0.917 C12  J72 12 
J72 C13  C13  C 0 1 Y N N 24.938 4.437  31.286 3.100  0.882  -0.540 C13  J72 13 
J72 C14  C14  C 0 1 N N N 26.417 4.583  31.072 3.357  2.267  -1.079 C14  J72 14 
J72 O15  O15  O 0 1 N N N 26.669 5.407  29.922 2.200  3.081  -0.866 O15  J72 15 
J72 C16  C16  C 0 1 N N N 25.879 6.599  29.842 1.699  3.001  0.474  C16  J72 16 
J72 O17  O17  O 0 1 N N N 24.518 6.177  29.695 1.226  1.672  0.706  O17  J72 17 
J72 C18  C18  C 0 1 Y N N 24.057 5.247  30.579 2.043  0.652  0.327  C18  J72 18 
J72 C19  C19  C 0 1 Y N N 21.126 8.053  31.320 -1.403 0.086  0.709  C19  J72 19 
J72 C20  C20  C 0 1 Y N N 22.178 8.930  31.040 -1.304 1.441  1.007  C20  J72 20 
J72 C21  C21  C 0 1 Y N N 22.194 10.202 31.584 -2.282 2.318  0.582  C21  J72 21 
J72 C22  C22  C 0 1 Y N N 21.150 10.602 32.412 -3.371 1.862  -0.144 C22  J72 22 
J72 F23  F23  F 0 1 N N N 21.161 11.842 32.932 -4.321 2.731  -0.553 F23  J72 23 
J72 C24  C24  C 0 1 Y N N 20.093 9.745  32.699 -3.485 0.518  -0.449 C24  J72 24 
J72 C25  C25  C 0 1 Y N N 20.079 8.457  32.156 -2.502 -0.370 -0.029 C25  J72 25 
J72 HO1  HO1  H 0 1 N N N 17.395 7.913  34.553 -4.821 -2.891 -1.843 HO1  J72 26 
J72 H7   H7   H 0 1 N N N 21.133 5.366  29.343 0.601  -0.047 2.477  H7   J72 27 
J72 H7A  H7A  H 0 1 N N N 22.347 6.701  29.400 0.855  -1.801 2.320  H7A  J72 28 
J72 H9   H9   H 0 1 N N N 21.145 4.077  31.854 2.471  -2.660 0.831  H9   J72 29 
J72 H12  H12  H 0 1 N N N 25.152 2.878  32.734 4.744  0.016  -1.596 H12  J72 30 
J72 H14  H14  H 0 1 N N N 26.868 5.050  31.960 4.211  2.705  -0.563 H14  J72 31 
J72 H14A H14A H 0 0 N N N 26.858 3.589  30.907 3.569  2.208  -2.147 H14A J72 32 
J72 H16  H16  H 0 1 N N N 25.998 7.201  30.755 2.498  3.234  1.178  H16  J72 33 
J72 H16A H16A H 0 0 N N N 26.193 7.226  28.994 0.882  3.711  0.602  H16A J72 34 
J72 H20  H20  H 0 1 N N N 22.984 8.612  30.395 -0.460 1.808  1.571  H20  J72 35 
J72 H21  H21  H 0 1 N N N 23.009 10.877 31.368 -2.197 3.369  0.817  H21  J72 36 
J72 H24  H24  H 0 1 N N N 19.287 10.073 33.338 -4.333 0.160  -1.014 H24  J72 37 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
J72 N2  O1   SING N N 1  
J72 O1  HO1  SING N N 2  
J72 C3  N2   DOUB N E 3  
J72 C4  C3   SING N N 4  
J72 C25 C3   SING N N 5  
J72 N6  C4   SING N N 6  
J72 O5  C4   DOUB N N 7  
J72 C7  N6   SING N N 8  
J72 N6  C19  SING N N 9  
J72 C7  C8   SING N N 10 
J72 C7  H7   SING N N 11 
J72 C7  H7A  SING Y N 12 
J72 C18 C8   DOUB Y N 13 
J72 C8  C9   SING N N 14 
J72 C9  C10  DOUB N N 15 
J72 C9  H9   SING Y N 16 
J72 C12 C10  SING N N 17 
J72 C10 F11  SING Y N 18 
J72 C13 C12  DOUB N N 19 
J72 C12 H12  SING N N 20 
J72 C18 C13  SING N N 21 
J72 C14 C13  SING N N 22 
J72 O15 C14  SING N N 23 
J72 C14 H14  SING N N 24 
J72 C14 H14A SING N N 25 
J72 C16 O15  SING N N 26 
J72 O17 C16  SING N N 27 
J72 C16 H16  SING Y N 28 
J72 C16 H16A SING Y N 29 
J72 O17 C18  SING Y N 30 
J72 C20 C19  DOUB Y N 31 
J72 C19 C25  SING Y N 32 
J72 C20 C21  SING N N 33 
J72 C20 H20  SING Y N 34 
J72 C21 C22  DOUB N N 35 
J72 C21 H21  SING Y N 36 
J72 C22 C24  SING N N 37 
J72 C22 F23  SING N N 38 
J72 C25 C24  DOUB N N 39 
J72 C24 H24  SING Y N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
J72 SMILES           ACDLabs              10.04 Fc1cc\2c(cc1)N(C(=O)C/2=N\O)Cc4cc(F)cc3c4OCOC3                                                                            
J72 InChI            InChI                1.02b InChI=1/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+ 
J72 InChIKey         InChI                1.02b DXIHOIDYHQSQKJ-HMMYKYKNBE                                                                                                 
J72 SMILES_CANONICAL CACTVS               3.341 O/N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14                                                                             
J72 SMILES           CACTVS               3.341 ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14                                                                               
J72 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1F)/C(=N\O)/C(=O)N2Cc3cc(cc4c3OCOC4)F                                                                            
J72 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1F)C(=NO)C(=O)N2Cc3cc(cc4c3OCOC4)F                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
J72 "SYSTEMATIC NAME" ACDLabs              10.04 "(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime" 
J72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-indol-2-one    
# 
