data_J88
# 
_chem_comp.id                                    J88 
_chem_comp.name                                  "(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H17 F 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                        404.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J88 
_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        3G9N 
_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 
J88 O1   O1   O 0 1 N N N 18.018 29.610 20.844 2.401  3.539  -0.032 O1   J88 1  
J88 N2   N2   N 0 1 N N N 18.776 28.411 20.822 2.568  2.133  -0.001 N2   J88 2  
J88 C3   C3   C 0 1 N N N 19.932 28.370 21.438 1.609  1.373  0.446  C3   J88 3  
J88 C4   C4   C 0 1 N N N 20.483 29.492 22.208 0.281  1.798  0.961  C4   J88 4  
J88 O5   O5   O 0 1 N N N 19.965 30.586 22.273 -0.123 2.941  1.044  O5   J88 5  
J88 N6   N6   N 0 1 N N N 21.593 29.060 22.814 -0.393 0.691  1.315  N6   J88 6  
J88 C7   C7   C 0 1 N N N 22.419 29.859 23.708 -1.749 0.693  1.871  C7   J88 7  
J88 C8   C8   C 0 1 Y N N 23.276 30.848 22.988 -2.751 0.601  0.749  C8   J88 8  
J88 C9   C9   C 0 1 Y N N 22.709 31.757 22.119 -3.392 1.739  0.302  C9   J88 9  
J88 C10  C10  C 0 1 Y N N 23.511 32.672 21.471 -4.314 1.655  -0.728 C10  J88 10 
J88 F11  F11  F 0 1 N N N 22.940 33.543 20.620 -4.940 2.769  -1.167 F11  J88 11 
J88 C12  C12  C 0 1 Y N N 24.886 32.686 21.700 -4.594 0.431  -1.309 C12  J88 12 
J88 C13  C13  C 0 1 Y N N 25.449 31.771 22.580 -3.953 -0.711 -0.863 C13  J88 13 
J88 C14  C14  C 0 1 N N N 26.930 31.766 22.842 -4.269 -2.040 -1.501 C14  J88 14 
J88 O15  O15  O 0 1 N N N 27.154 31.160 24.124 -3.250 -2.984 -1.156 O15  J88 15 
J88 C16  C16  C 0 1 N N N 26.598 29.839 24.218 -2.954 -3.003 0.245  C16  J88 16 
J88 O17  O17  O 0 1 N N N 25.169 29.936 24.106 -2.386 -1.742 0.609  O17  J88 17 
J88 C18  C18  C 0 1 Y N N 24.643 30.848 23.233 -3.025 -0.627 0.162  C18  J88 18 
J88 C19  C19  C 0 1 Y N N 21.880 27.740 22.500 0.359  -0.459 1.089  C19  J88 19 
J88 C20  C20  C 0 1 Y N N 22.954 26.921 22.879 0.073  -1.803 1.301  C20  J88 20 
J88 C21  C21  C 0 1 Y N N 23.050 25.616 22.417 1.005  -2.774 0.988  C21  J88 21 
J88 C22  C22  C 0 1 Y N N 22.079 25.121 21.571 2.234  -2.431 0.460  C22  J88 22 
J88 C23  C23  C 0 1 Y N N 20.993 25.913 21.162 2.544  -1.091 0.238  C23  J88 23 
J88 C24  C24  C 0 1 Y N N 20.902 27.252 21.620 1.600  -0.104 0.548  C24  J88 24 
J88 C25  C25  C 0 1 Y N N 19.981 25.321 20.235 3.861  -0.713 -0.328 C25  J88 25 
J88 C26  C26  C 0 1 Y N N 18.993 26.099 19.624 5.034  -1.222 0.229  C26  J88 26 
J88 C27  C27  C 0 1 Y N N 18.071 25.541 18.763 6.257  -0.867 -0.302 C27  J88 27 
J88 C28  C28  C 0 1 Y N N 18.124 24.185 18.488 6.321  -0.008 -1.385 C28  J88 28 
J88 C29  C29  C 0 1 Y N N 19.087 23.386 19.079 5.161  0.500  -1.941 C29  J88 29 
J88 C30  C30  C 0 1 Y N N 20.008 23.952 19.945 3.932  0.148  -1.422 C30  J88 30 
J88 HO1  HO1  H 0 1 N N N 17.849 29.862 21.744 3.166  4.018  -0.380 HO1  J88 31 
J88 H7   H7   H 0 1 N N N 21.755 30.410 24.390 -1.870 -0.161 2.537  H7   J88 32 
J88 H7A  H7A  H 0 1 N N N 23.089 29.169 24.242 -1.911 1.615  2.428  H7A  J88 33 
J88 H9   H9   H 0 1 N N N 21.643 31.752 21.947 -3.175 2.695  0.756  H9   J88 34 
J88 H12  H12  H 0 1 N N N 25.512 33.407 21.194 -5.313 0.366  -2.112 H12  J88 35 
J88 H14  H14  H 0 1 N N N 27.447 31.191 22.060 -5.233 -2.398 -1.139 H14  J88 36 
J88 H14A H14A H 0 0 N N N 27.321 32.794 22.834 -4.307 -1.925 -2.584 H14A J88 37 
J88 H16  H16  H 0 1 N N N 26.993 29.210 23.407 -3.872 -3.168 0.811  H16  J88 38 
J88 H16A H16A H 0 0 N N N 26.870 29.384 25.182 -2.242 -3.800 0.458  H16A J88 39 
J88 H20  H20  H 0 1 N N N 23.715 27.311 23.538 -0.883 -2.089 1.714  H20  J88 40 
J88 H21  H21  H 0 1 N N N 23.879 24.992 22.718 0.769  -3.815 1.158  H21  J88 41 
J88 H22  H22  H 0 1 N N N 22.155 24.104 21.216 2.953  -3.200 0.221  H22  J88 42 
J88 H26  H26  H 0 1 N N N 18.951 27.158 19.830 4.985  -1.893 1.074  H26  J88 43 
J88 H27  H27  H 0 1 N N N 17.312 26.158 18.306 7.166  -1.261 0.128  H27  J88 44 
J88 H28  H28  H 0 1 N N N 17.409 23.748 17.807 7.281  0.267  -1.797 H28  J88 45 
J88 H29  H29  H 0 1 N N N 19.120 22.328 18.866 5.217  1.171  -2.785 H29  J88 46 
J88 H30  H30  H 0 1 N N N 20.759 23.327 20.404 3.027  0.541  -1.860 H30  J88 47 
# 
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 
J88 O1  N2   SING N N 1  
J88 N2  C3   DOUB N N 2  
J88 C3  C4   SING N Z 3  
J88 C3  C24  SING N N 4  
J88 C4  O5   DOUB N N 5  
J88 C4  N6   SING N N 6  
J88 N6  C7   SING N N 7  
J88 N6  C19  SING N N 8  
J88 C7  C8   SING N N 9  
J88 C8  C9   DOUB N N 10 
J88 C8  C18  SING N N 11 
J88 C9  C10  SING N N 12 
J88 C10 F11  SING Y N 13 
J88 C10 C12  DOUB Y N 14 
J88 C12 C13  SING Y N 15 
J88 C13 C14  SING N N 16 
J88 C13 C18  DOUB N N 17 
J88 C14 O15  SING Y N 18 
J88 O15 C16  SING Y N 19 
J88 C16 O17  SING N N 20 
J88 O17 C18  SING N N 21 
J88 C19 C20  DOUB Y N 22 
J88 C19 C24  SING N N 23 
J88 C20 C21  SING N N 24 
J88 C21 C22  DOUB N N 25 
J88 C22 C23  SING N N 26 
J88 C23 C24  DOUB N N 27 
J88 C23 C25  SING N N 28 
J88 C25 C26  DOUB N N 29 
J88 C25 C30  SING N N 30 
J88 C26 C27  SING Y N 31 
J88 C27 C28  DOUB Y N 32 
J88 C28 C29  SING Y N 33 
J88 C29 C30  DOUB N N 34 
J88 O1  HO1  SING Y N 35 
J88 C7  H7   SING N N 36 
J88 C7  H7A  SING Y N 37 
J88 C9  H9   SING N N 38 
J88 C12 H12  SING Y N 39 
J88 C14 H14  SING N N 40 
J88 C14 H14A SING Y N 41 
J88 C16 H16  SING Y N 42 
J88 C16 H16A SING Y N 43 
J88 C20 H20  SING N N 44 
J88 C21 H21  SING Y N 45 
J88 C22 H22  SING N N 46 
J88 C26 H26  SING Y N 47 
J88 C27 H27  SING N N 48 
J88 C28 H28  SING Y N 49 
J88 C29 H29  SING N N 50 
J88 C30 H30  SING N N 51 
# 
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 
J88 SMILES           ACDLabs              10.04 O=C3C(=N\O)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4                                                                                             
J88 InChI            InChI                1.02b InChI=1/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- 
J88 InChIKey         InChI                1.02b SZYREAUDQRVVLV-DAFNUICNBQ                                                                                                                      
J88 SMILES_CANONICAL CACTVS               3.341 O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14                                                                                           
J88 SMILES           CACTVS               3.341 ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14                                                                                             
J88 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F                                                                                          
J88 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)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 
J88 "SYSTEMATIC NAME" ACDLabs              10.04 "(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime" 
J88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-phenyl-indol-2-one    
# 
